CAS No.103429-32-9,CTAP Suppliers,MSDS download

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Basic Information

Molecular Structure:
CAS No.:	103429-32-9
Name:	CTAP
Article Data:	2

Formula:	C₅₁H₆₉N₁₃O₁₁S₂
Molecular Weight:	1104.32
Synonyms:	1,2-Dithia-5,8,11,14,17-pentaazacycloeicosane,cyclic peptide deriv.;D-Phe-L-Cys-L-Tyr-D-Trp-L-Arg-L-Thr-L-Pen-L-Thr-NH2;CTAP;
Density:	1.49 g/cm³
Appearance:	White Solid/Powder
PSA:	461.79000
LogP:	3.32340

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Specification

The IUPAC name of CTAP is (4R,7S,10S,13S,16S,19R)-N-[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]-19-[[(2S)-2-amino-3-phenylpropanoyl]amino]-10-[3-(diaminomethylideneamino)propyl]-7-[(1R)-1-hydroxyethyl]-16-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-3,3-dimethyl-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide. With the CAS registry number 103429-32-9, it is also named as D-Phe-L-Cys-L-Tyr-D-Trp-L-Arg-L-Thr-L-Pen-L-Thr-NH2. The product's categories are Peptide; Neuropeptides; Opioid Peptides; Other Opioid Peptides; Other Opioid Peptides for Cell Biology; Opioid Receptor and Opioid-like Receptor. This chemical should be stored at -20 °C. In addition, its molecular formula is C₅₁H₆₉N₁₃O₁₁S₂ and molecular weight is 1104.3.

The other characteristics of CTAP can be summarized as: (1)ACD/LogP: 0.58; (2)# of Rule of 5 Violations: 3; (3)ACD/BCF (pH 5.5): 1; (4)ACD/BCF (pH 7.4): 1; (5)ACD/KOC (pH 5.5): 1; (6)ACD/KOC (pH 7.4): 1; (7)#H bond acceptors: 24; (8)#H bond donors: 19; (9)#Freely Rotating Bonds: 21; (10)Polar Surface Area: 464.29 Å²; (11)Index of Refraction: 1.699; (12)Molar Refractivity: 284.79 cm³; (13)Molar Volume: 737.3 cm³; (14)Polarizability: 112.89×10^-24cm³; (15)Surface Tension: 66 dyne/cm; (16)Density: 1.49 g/cm³.

People can use the following data to convert to the molecule structure.
(1)SMILES: C[C@H]([C@H]1C(=O)N[C@@H](C(SSC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)CCCN=C(N)N)Cc2c[nH]c3c2cccc3)Cc4ccc(cc4)O)NC(=O)[C@H](Cc5ccccc5)N)(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N)O
(2)InChI: InChI=1/C51H69N13O11S2/c1-26(65)39(42(53)68)62-49(75)41-51(3,4)77-76-25-38(61-43(69)33(52)21-28-11-6-5-7-12-28)47(73)59-36(22-29-16-18-31(67)19-17-29)45(71)60-37(23-30-24-57-34-14-9-8-13-32(30)34)46(72)58-35(15-10-20-56-50(54)55)44(70)63-40(27(2)66)48(74)64-41/h5-9,11-14,16-19,24,26-27,33,35-41,57,65-67H,10,15,20-23,25,52H2,1-4H3,(H2,53,68)(H,58,72)(H,59,73)(H,60,71)(H,61,69)(H,62,75)(H,63,70)(H,64,74)(H4,54,55,56)/t26-,27-,33+,35+,36+,37+,38+,39+,40+,41-/m1/s1
(3)InChIKey: OFMQLVRLOGHAJI-RWMSPKCPBC