[(3R,5S)-5-[[1,2-dioxo-1-[[(1S)-1-phenylethyl]amino]hexan-3-yl]carbamoyl]-1-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-[5-(2H-tetrazol-5-yl)pentanoylamino]butanoyl]amino]butanoyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate

Base Information

• Chemical Name: [(3R,5S)-5-[[1,2-dioxo-1-[[(1S)-1-phenylethyl]amino]hexan-3-yl]carbamoyl]-1-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-[5-(2H-tetrazol-5-yl)pentanoylamino]butanoyl]amino]butanoyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate
• CAS No.: 402956-87-0
• Molecular Formula: C45H62 N10 O8
• Molecular Weight: 871.036
• DSSTox Substance ID: DTXSID40420581
• Mol file: 402956-87-0.mol

Synonyms:402956-87-0;AC1NUZLO;SCHEMBL13091677;DTXSID40420581;L-prolinamide, N-[1-oxo-5-(1H-tetrazol-5-yl)pentyl]-L-valyl-L-valyl-4-[[(3,4-dihydro-2(1H)-isoquinolinyl)carbonyl]oxy]-N-[1-[1,2-dioxo-2-[[(1S)-1-phenylethyl]amino]ethyl]butyl]-, (4R)-;L-Prolinamide, N-[1-oxo-5-(1H-tetrazol-5-yl)pentyl]-L-valyl-L-valyl-4-[[(3,4-dihydro-2(1H)-isoquinolinyl)carbonyl]oxy]-N-[1-[oxo[[(1S)-1-phenylethyl]amino]acetyl]butyl]-, (4R)- (9CI)

Chemical Property of [(3R,5S)-5-[[1,2-dioxo-1-[[(1S)-1-phenylethyl]amino]hexan-3-yl]carbamoyl]-1-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-[5-(2H-tetrazol-5-yl)pentanoylamino]butanoyl]amino]butanoyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate

Chemical Property:

• Boiling Point: °Cat760mmHg
• Flash Point: °C
• Density: 1.28g/cm³
• XLogP3: 4.8
• Hydrogen Bond Donor Count: 5
• Hydrogen Bond Acceptor Count: 11
• Rotatable Bond Count: 21
• Exact Mass: 870.47520897
• Heavy Atom Count: 63
• Complexity: 1580

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: CCCC(C(=O)C(=O)NC(C)C1=CC=CC=C1)NC(=O)C2CC(CN2C(=O)C(C(C)C)NC(=O)C(C(C)C)NC(=O)CCCCC3=NNN=N3)OC(=O)N4CCC5=CC=CC=C5C4
• Isomeric SMILES: CCCC(C(=O)C(=O)N[C@@H](C)C1=CC=CC=C1)NC(=O)[C@@H]2C[C@H](CN2C(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)CCCCC3=NNN=N3)OC(=O)N4CCC5=CC=CC=C5C4