(4S)-4-[[2-[(1R,3R)-1-acetyloxy-3-[hex-5-ynyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-[4-[[4-[(2R,3S)-3-[[(2S)-6-[2-[2-[2-[7-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4,7-dioxoheptoxy]ethoxy]ethoxy]ethoxy]-4-oxo-2-propan-2-ylhexanoyl]amino]-6-(carbamoylamino)-2-methylhexyl]phenyl]methoxycarbonylamino]phenyl]-2,2-dimethylpentanoic acid

C97H134N10O18S — CID 157307680

About (4S)-4-[[2-[(1R,3R)-1-acetyloxy-3-[hex-5-ynyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-[4-[[4-[(2R,3S)-3-[[(2S)-6-[2-[2-[2-[7-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4,7-dioxoheptoxy]ethoxy]ethoxy]ethoxy]-4-oxo-2-propan-2-ylhexanoyl]amino]-6-(carbamoylamino)-2-methylhexyl]phenyl]methoxycarbonylamino]phenyl]-2,2-dimethylpentanoic acid

(4S)-4-[[2-[(1R,3R)-1-acetyloxy-3-[hex-5-ynyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-[4-[[4-[(2R,3S)-3-[[(2S)-6-[2-[2-[2-[7-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4,7-dioxoheptoxy]ethoxy]ethoxy]ethoxy]-4-oxo-2-propan-2-ylhexanoyl]amino]-6-(carbamoylamino)-2-methylhexyl]phenyl]methoxycarbonylamino]phenyl]-2,2-dimethylpentanoic acid (PubChem CID 157307680) has the molecular formula C97H134N10O18S and a molecular weight of 1760.26 g/mol. Its IUPAC name is (4S)-4-[[2-[(1R,3R)-1-acetyloxy-3-[hex-5-ynyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-[4-[[4-[(2R,3S)-3-[[(2S)-6-[2-[2-[2-[7-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4,7-dioxoheptoxy]ethoxy]ethoxy]ethoxy]-4-oxo-2-propan-2-ylhexanoyl]amino]-6-(carbamoylamino)-2-methylhexyl]phenyl]methoxycarbonylamino]phenyl]-2,2-dimethylpentanoic acid.

Molecular Properties

• Compound Name: (4S)-4-[[2-[(1R,3R)-1-acetyloxy-3-[hex-5-ynyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-[4-[[4-[(2R,3S)-3-[[(2S)-6-[2-[2-[2-[7-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4,7-dioxoheptoxy]ethoxy]ethoxy]ethoxy]-4-oxo-2-propan-2-ylhexanoyl]amino]-6-(carbamoylamino)-2-methylhexyl]phenyl]methoxycarbonylamino]phenyl]-2,2-dimethylpentanoic acid
• PubChem CID: 157307680
• Molecular Formula: C97H134N10O18S
• Molecular Weight: 1760.26 g/mol
• Exact Mass: 1758.96
• IUPAC Name: (4S)-4-[[2-[(1R,3R)-1-acetyloxy-3-[hex-5-ynyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-[4-[[4-[(2R,3S)-3-[[(2S)-6-[2-[2-[2-[7-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4,7-dioxoheptoxy]ethoxy]ethoxy]ethoxy]-4-oxo-2-propan-2-ylhexanoyl]amino]-6-(carbamoylamino)-2-methylhexyl]phenyl]methoxycarbonylamino]phenyl]-2,2-dimethylpentanoic acid
• SMILES: C#CCCCCN(C(=O)[C@@H](NC(=O)[C@H]1CCCCN1C)[C@@H](C)CC)[C@H](C[C@@H](OC(C)=O)c1nc(C(=O)N[C@@H](Cc2ccc(NC(=O)OCc3ccc(C[C@@H](C)[C@H](CCCNC(N)=O)NC(=O)[C@@H](CC(=O)CCOCCOCCOCCOCCCC(=O)CCC(=O)N4Cc5ccccc5C#Cc5ccccc54)C(C)C)cc3)cc2)CC(C)(C)C(=O)O)cs1)C(C)C
• InChI: InChI=1S/C97H134N10O18S/c1-13-15-16-22-48-106(93(115)88(67(7)14-2)104-91(114)84-32-21-23-47-105(84)12)85(66(5)6)60-86(125-69(9)108)92-103-82(64-126-92)90(113)100-77(61-97(10,11)94(116)117)58-71-37-41-76(42-38-71)101-96(119)124-63-72-35-33-70(34-36-72)57-68(8)81(30-24-46-99-95(98)118)102-89(112)80(65(3)4)59-79(110)45-50-121-52-54-123-56-55-122-53-51-120-49-25-29-78(109)43-44-87(111)107-62-75-28-18-17-26-73(75)39-40-74-27-19-20-31-83(74)107/h1,17-20,26-28,31,33-38,41-42,64-68,77,80-81,84-86,88H,14-16,21-25,29-30,32,43-63H2,2-12H3,(H,100,113)(H,101,119)(H,102,112)(H,104,114)(H,116,117)(H3,98,99,118)/t67-,68+,77-,80-,81-,84+,85+,86+,88-/m0/s1
• InChIKey: IWDXAZBGVAVOEF-FMGCHUKISA-N
• XLogP: 13.28
• TPSA: 372.16 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 20
• Rotatable Bonds: 56
• Heavy Atoms: 126
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1760.26
LogP ≤ 5	13.28
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[[2-[(1R,3R)-1-acetyloxy-3-[hex-5-ynyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-[4-[[4-[(2R,3S)-3-[[(2S)-6-[2-[2-[2-[7-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4,7-dioxoheptoxy]ethoxy]ethoxy]ethoxy]-4-oxo-2-propan-2-ylhexanoyl]amino]-6-(carbamoylamino)-2-methylhexyl]phenyl]methoxycarbonylamino]phenyl]-2,2-dimethylpentanoic acid?

The IUPAC name of (4S)-4-[[2-[(1R,3R)-1-acetyloxy-3-[hex-5-ynyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-[4-[[4-[(2R,3S)-3-[[(2S)-6-[2-[2-[2-[7-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4,7-dioxoheptoxy]ethoxy]ethoxy]ethoxy]-4-oxo-2-propan-2-ylhexanoyl]amino]-6-(carbamoylamino)-2-methylhexyl]phenyl]methoxycarbonylamino]phenyl]-2,2-dimethylpentanoic acid (CID 157307680) is (4S)-4-[[2-[(1R,3R)-1-acetyloxy-3-[hex-5-ynyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-[4-[[4-[(2R,3S)-3-[[(2S)-6-[2-[2-[2-[7-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4,7-dioxoheptoxy]ethoxy]ethoxy]ethoxy]-4-oxo-2-propan-2-ylhexanoyl]amino]-6-(carbamoylamino)-2-methylhexyl]phenyl]methoxycarbonylamino]phenyl]-2,2-dimethylpentanoic acid.

What is the SMILES notation for (4S)-4-[[2-[(1R,3R)-1-acetyloxy-3-[hex-5-ynyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-[4-[[4-[(2R,3S)-3-[[(2S)-6-[2-[2-[2-[7-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4,7-dioxoheptoxy]ethoxy]ethoxy]ethoxy]-4-oxo-2-propan-2-ylhexanoyl]amino]-6-(carbamoylamino)-2-methylhexyl]phenyl]methoxycarbonylamino]phenyl]-2,2-dimethylpentanoic acid?

The canonical SMILES for (4S)-4-[[2-[(1R,3R)-1-acetyloxy-3-[hex-5-ynyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-[4-[[4-[(2R,3S)-3-[[(2S)-6-[2-[2-[2-[7-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4,7-dioxoheptoxy]ethoxy]ethoxy]ethoxy]-4-oxo-2-propan-2-ylhexanoyl]amino]-6-(carbamoylamino)-2-methylhexyl]phenyl]methoxycarbonylamino]phenyl]-2,2-dimethylpentanoic acid is C#CCCCCN(C(=O)[C@@H](NC(=O)[C@H]1CCCCN1C)[C@@H](C)CC)[C@H](C[C@@H](OC(C)=O)c1nc(C(=O)N[C@@H](Cc2ccc(NC(=O)OCc3ccc(C[C@@H](C)[C@H](CCCNC(N)=O)NC(=O)[C@@H](CC(=O)CCOCCOCCOCCOCCCC(=O)CCC(=O)N4Cc5ccccc5C#Cc5ccccc54)C(C)C)cc3)cc2)CC(C)(C)C(=O)O)cs1)C(C)C.

What is the InChIKey of (4S)-4-[[2-[(1R,3R)-1-acetyloxy-3-[hex-5-ynyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-[4-[[4-[(2R,3S)-3-[[(2S)-6-[2-[2-[2-[7-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4,7-dioxoheptoxy]ethoxy]ethoxy]ethoxy]-4-oxo-2-propan-2-ylhexanoyl]amino]-6-(carbamoylamino)-2-methylhexyl]phenyl]methoxycarbonylamino]phenyl]-2,2-dimethylpentanoic acid?

The InChIKey is IWDXAZBGVAVOEF-FMGCHUKISA-N. The full InChI is InChI=1S/C97H134N10O18S/c1-13-15-16-22-48-106(93(115)88(67(7)14-2)104-91(114)84-32-21-23-47-105(84)12)85(66(5)6)60-86(125-69(9)108)92-103-82(64-126-92)90(113)100-77(61-97(10,11)94(116)117)58-71-37-41-76(42-38-71)101-96(119)124-63-72-35-33-70(34-36-72)57-68(8)81(30-24-46-99-95(98)118)102-89(112)80(65(3)4)59-79(110)45-50-121-52-54-123-56-55-122-53-51-120-49-25-29-78(109)43-44-87(111)107-62-75-28-18-17-26-73(75)39-40-74-27-19-20-31-83(74)107/h1,17-20,26-28,31,33-38,41-42,64-68,77,80-81,84-86,88H,14-16,21-25,29-30,32,43-63H2,2-12H3,(H,100,113)(H,101,119)(H,102,112)(H,104,114)(H,116,117)(H3,98,99,118)/t67-,68+,77-,80-,81-,84+,85+,86+,88-/m0/s1.

What are the key properties of (4S)-4-[[2-[(1R,3R)-1-acetyloxy-3-[hex-5-ynyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-[4-[[4-[(2R,3S)-3-[[(2S)-6-[2-[2-[2-[7-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4,7-dioxoheptoxy]ethoxy]ethoxy]ethoxy]-4-oxo-2-propan-2-ylhexanoyl]amino]-6-(carbamoylamino)-2-methylhexyl]phenyl]methoxycarbonylamino]phenyl]-2,2-dimethylpentanoic acid?

(4S)-4-[[2-[(1R,3R)-1-acetyloxy-3-[hex-5-ynyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-[4-[[4-[(2R,3S)-3-[[(2S)-6-[2-[2-[2-[7-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4,7-dioxoheptoxy]ethoxy]ethoxy]ethoxy]-4-oxo-2-propan-2-ylhexanoyl]amino]-6-(carbamoylamino)-2-methylhexyl]phenyl]methoxycarbonylamino]phenyl]-2,2-dimethylpentanoic acid has a molecular weight of 1760.26 g/mol, XLogP of 13.28, 56 rotatable bonds, 7 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-[[2-[(1R,3R)-1-acetyloxy-3-[hex-5-ynyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-[4-[[4-[(2R,3S)-3-[[(2S)-6-[2-[2-[2-[7-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4,7-dioxoheptoxy]ethoxy]ethoxy]ethoxy]-4-oxo-2-propan-2-ylhexanoyl]amino]-6-(carbamoylamino)-2-methylhexyl]phenyl]methoxycarbonylamino]phenyl]-2,2-dimethylpentanoic acid is sourced from PubChem (CID 157307680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).