(4S)-5-cyclohexyl-2,2-difluoro-N-(2-morpholin-4-ylethyl)-4-[[(2S)-2-[[(2S)-2-(morpholin-4-ylsulfonylamino)-3-phenylpropanoyl]amino]pent-4-enoyl]amino]-3-oxopentanamide

Base Information

Chemical Name:(4S)-5-cyclohexyl-2,2-difluoro-N-(2-morpholin-4-ylethyl)-4-[[(2S)-2-[[(2S)-2-(morpholin-4-ylsulfonylamino)-3-phenylpropanoyl]amino]pent-4-enoyl]amino]-3-oxopentanamide
CAS No.:137302-35-3
Molecular Formula:C₃₅H₅₂F₂N₆O₈S
Molecular Weight:754.896
Hs Code.:
DSSTox Substance ID:DTXSID301025391
Nikkaji Number:J442.715G
Wikidata:Q27076643
Pharos Ligand ID:6NJCCQFGTCQJ
ChEMBL ID:CHEMBL287423
Mol file:137302-35-3.mol

(4S)-5-cyclohexyl-2,2-difluoro-N-(2-morpholin-4-ylethyl)-4-[[(2S)-2-[[(2S)-2-(morpholin-4-ylsulfonylamino)-3-phenylpropanoyl]amino]pent-4-enoyl]amino]-3-oxopentanamide

Synonyms:CHEMBL287423;137302-35-3;compound 3 [PMID: 8410973];(4S)-5-cyclohexyl-2,2-difluoro-N-(2-morpholin-4-ylethyl)-4-[[(2S)-2-[[(2S)-2-(morpholin-4-ylsulfonylamino)-3-phenylpropanoyl]amino]pent-4-enoyl]amino]-3-oxopentanamide;Nalpha-[N-(Morpholinosulfonyl)-L-phenylalanyl]-N-[(1S)-1-(cyclohexylmethyl)-3,3-difluoro-4-[(2-morpholin;PMID8410973C3;D0P6RT;GTPL8634;MQDDTALXSBQTQP-DTXPUJKBSA-N;DTXSID301025391;BDBM50008139;Q27076643;(4S)-4-[(S)-2-(N-Morpholinosulfonyl-L-phenylalanylamino)-4-pentenoylamino]-5-cyclohexyl-2,2-difluoro-3-oxo-N-(2-morpholinoethyl)pentanamide;2-[2-(Morpholine-4-sulfonylamino)-3-phenyl-propionylamino]-pent-4-enoic acid [1-cyclohexylmethyl-3,3-difluoro-3-(2-morpholin-4-yl-ethylcarbamoyl)-2-oxo-propyl]-amide;Hydrate;CH3SO3H

Suppliers and Price of (4S)-5-cyclohexyl-2,2-difluoro-N-(2-morpholin-4-ylethyl)-4-[[(2S)-2-[[(2S)-2-(morpholin-4-ylsulfonylamino)-3-phenylpropanoyl]amino]pent-4-enoyl]amino]-3-oxopentanamide

Supply Marketing:

Business phase:: The product has achieved commercial mass production^*data from LookChem market partment

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Chemical Property of (4S)-5-cyclohexyl-2,2-difluoro-N-(2-morpholin-4-ylethyl)-4-[[(2S)-2-[[(2S)-2-(morpholin-4-ylsulfonylamino)-3-phenylpropanoyl]amino]pent-4-enoyl]amino]-3-oxopentanamide

Chemical Property:

PSA：183.86000
LogP:3.45340
XLogP3:3.4
Hydrogen Bond Donor Count:4
Hydrogen Bond Acceptor Count:13
Rotatable Bond Count:19
Exact Mass:754.35354014
Heavy Atom Count:52
Complexity:1290

Purity/Quality:

Safty Information:

Pictogram(s):
Hazard Codes:

MSDS Files:

Useful:

Canonical SMILES:C=CCC(C(=O)NC(CC1CCCCC1)C(=O)C(C(=O)NCCN2CCOCC2)(F)F)NC(=O)C(CC3=CC=CC=C3)NS(=O)(=O)N4CCOCC4
Isomeric SMILES:C=CC[C@@H](C(=O)N[C@@H](CC1CCCCC1)C(=O)C(C(=O)NCCN2CCOCC2)(F)F)NC(=O)[C@H](CC3=CC=CC=C3)NS(=O)(=O)N4CCOCC4

Technology Process of (4S)-5-cyclohexyl-2,2-difluoro-N-(2-morpholin-4-ylethyl)-4-[[(2S)-2-[[(2S)-2-(morpholin-4-ylsulfonylamino)-3-phenylpropanoyl]amino]pent-4-enoyl]amino]-3-oxopentanamide

There total 9 articles about (4S)-5-cyclohexyl-2,2-difluoro-N-(2-morpholin-4-ylethyl)-4-[[(2S)-2-[[(2S)-2-(morpholin-4-ylsulfonylamino)-3-phenylpropanoyl]amino]pent-4-enoyl]amino]-3-oxopentanamide which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield:

: 137302-31-9
N-(4-morpholinylsulfonyl)-L-phenylalanyl-N-<1(S)-(cyclohexylmethyl)-3,3-difluoro-2(R)-hydroxy-4-<<2-(4-morpholinyl)ethyl>amino>-4-oxobutyl>-4,5-didehydro-L-norvalinamide

: 137302-35-3
N-(4-morpholinylsulfonyl)-L-phenylalanyl-N-<1(S)-(cyclohexylmethyl)-3,3-difluoro-4-<<2-(4-morpholinyl)ethyl>amino>-2,4-dioxobutyl>-4,5-didehydro-L-norvalinamide

Guidance literature:: With dichloro-acetic acid; dimethyl sulfoxide; dicyclohexyl-carbodiimide; In dichloromethane; 1.) 0 deg C, 2.) RT, 18 h;
DOI:10.1021/jm00079a001

Reference yield:

: 2038-03-1
4-(2-AMINOETHYL)MORPHOLINE

: 137302-35-3
N-(4-morpholinylsulfonyl)-L-phenylalanyl-N-<1(S)-(cyclohexylmethyl)-3,3-difluoro-4-<<2-(4-morpholinyl)ethyl>amino>-2,4-dioxobutyl>-4,5-didehydro-L-norvalinamide

Guidance literature:: Multi-step reaction with 6 steps

1: 56 percent / HOBT, DCC / dimethylformamide / 1.) 0 deg C, 1 h, 2.) RT, 16 h

2: 93 percent / HCl gas / CHCl₃; methanol / 1 h / Ambient temperature

3: 80 percent / HOBT, DCC / CH₂Cl₂ / 1.) 0 deg C, 2 h, 2.) RT, 16 h

4: 3.50 g / HCl gas / CH₂Cl₂; methanol / 0.25 h / Ambient temperature

5: 70 percent / HOBT, DCC, Et₃N / dimethylformamide / 1.) 0 deg C, 1 h, 2.) RT, 16 h

6: 1.7 g / dichloroacetic acid, DCC, DMSO / CH₂Cl₂ / 1.) 0 deg C, 2.) RT, 18 h

With hydrogenchloride; dichloro-acetic acid; benzotriazol-1-ol; dimethyl sulfoxide; triethylamine; dicyclohexyl-carbodiimide; In methanol; dichloromethane; chloroform; N,N-dimethyl-formamide;
DOI:10.1021/jm00079a001

Reference yield:

: 98105-42-1
(S)-2-(t-butoxycarbonylamino)-3-cyclohexyl-1-propanal

: 137302-35-3
N-(4-morpholinylsulfonyl)-L-phenylalanyl-N-<1(S)-(cyclohexylmethyl)-3,3-difluoro-4-<<2-(4-morpholinyl)ethyl>amino>-2,4-dioxobutyl>-4,5-didehydro-L-norvalinamide

Guidance literature:: Multi-step reaction with 8 steps

1: Zn, I₂ / tetrahydrofuran / 0.5 h / Heating

2: 79 percent / NaOH / tetrahydrofuran / 4 h

3: 56 percent / HOBT, DCC / dimethylformamide / 1.) 0 deg C, 1 h, 2.) RT, 16 h

4: 93 percent / HCl gas / CHCl₃; methanol / 1 h / Ambient temperature

5: 80 percent / HOBT, DCC / CH₂Cl₂ / 1.) 0 deg C, 2 h, 2.) RT, 16 h

6: 3.50 g / HCl gas / CH₂Cl₂; methanol / 0.25 h / Ambient temperature

7: 70 percent / HOBT, DCC, Et₃N / dimethylformamide / 1.) 0 deg C, 1 h, 2.) RT, 16 h

8: 1.7 g / dichloroacetic acid, DCC, DMSO / CH₂Cl₂ / 1.) 0 deg C, 2.) RT, 18 h

With hydrogenchloride; dichloro-acetic acid; sodium hydroxide; iodine; benzotriazol-1-ol; dimethyl sulfoxide; triethylamine; dicyclohexyl-carbodiimide; zinc; In tetrahydrofuran; methanol; dichloromethane; chloroform; N,N-dimethyl-formamide;
DOI:10.1021/jm00079a001