2-[[4-[[2-[2-[(3S)-5-[(2S)-2-cyano-4,4-difluoropyrrolidine-1-carbonyl]-2-oxopyrrolidin-3-yl]acetyl]-1,3-dihydroisoindol-4-yl]methylamino]-4-oxobutanoyl]amino]-3-[2-[[5-[6-[5-[(2,4-difluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]quinolin-4-yl]-2-pyridinyl]methoxycarbonyloxy]ethyldisulfanyl]propanoic acid

C58H54F4N10O13S3 — CID 167270829

About 2-[[4-[[2-[2-[(3S)-5-[(2S)-2-cyano-4,4-difluoropyrrolidine-1-carbonyl]-2-oxopyrrolidin-3-yl]acetyl]-1,3-dihydroisoindol-4-yl]methylamino]-4-oxobutanoyl]amino]-3-[2-[[5-[6-[5-[(2,4-difluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]quinolin-4-yl]-2-pyridinyl]methoxycarbonyloxy]ethyldisulfanyl]propanoic acid

2-[[4-[[2-[2-[(3S)-5-[(2S)-2-cyano-4,4-difluoropyrrolidine-1-carbonyl]-2-oxopyrrolidin-3-yl]acetyl]-1,3-dihydroisoindol-4-yl]methylamino]-4-oxobutanoyl]amino]-3-[2-[[5-[6-[5-[(2,4-difluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]quinolin-4-yl]-2-pyridinyl]methoxycarbonyloxy]ethyldisulfanyl]propanoic acid (PubChem CID 167270829) has the molecular formula C58H54F4N10O13S3 and a molecular weight of 1271.32 g/mol. Its IUPAC name is 2-[[4-[[2-[2-[(3S)-5-[(2S)-2-cyano-4,4-difluoropyrrolidine-1-carbonyl]-2-oxopyrrolidin-3-yl]acetyl]-1,3-dihydroisoindol-4-yl]methylamino]-4-oxobutanoyl]amino]-3-[2-[[5-[6-[5-[(2,4-difluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]quinolin-4-yl]-2-pyridinyl]methoxycarbonyloxy]ethyldisulfanyl]propanoic acid.

Molecular Properties

• Compound Name: 2-[[4-[[2-[2-[(3S)-5-[(2S)-2-cyano-4,4-difluoropyrrolidine-1-carbonyl]-2-oxopyrrolidin-3-yl]acetyl]-1,3-dihydroisoindol-4-yl]methylamino]-4-oxobutanoyl]amino]-3-[2-[[5-[6-[5-[(2,4-difluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]quinolin-4-yl]-2-pyridinyl]methoxycarbonyloxy]ethyldisulfanyl]propanoic acid
• PubChem CID: 167270829
• Molecular Formula: C58H54F4N10O13S3
• Molecular Weight: 1271.32 g/mol
• Exact Mass: 1270.30
• IUPAC Name: 2-[[4-[[2-[2-[(3S)-5-[(2S)-2-cyano-4,4-difluoropyrrolidine-1-carbonyl]-2-oxopyrrolidin-3-yl]acetyl]-1,3-dihydroisoindol-4-yl]methylamino]-4-oxobutanoyl]amino]-3-[2-[[5-[6-[5-[(2,4-difluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]quinolin-4-yl]-2-pyridinyl]methoxycarbonyloxy]ethyldisulfanyl]propanoic acid
• SMILES: COc1ncc(-c2ccc3nccc(-c4ccc(COC(=O)OCCSSCC(NC(=O)CCC(=O)NCc5cccc6c5CN(C(=O)C[C@@H]5CC(C(=O)N7CC(F)(F)C[C@H]7C#N)NC5=O)C6)C(=O)O)nc4)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F
• InChI: InChI=1S/C58H54F4N10O13S3/c1-83-54-46(70-88(81,82)49-10-7-38(59)21-44(49)60)19-37(26-67-54)32-6-9-45-42(17-32)41(13-14-64-45)34-5-8-39(65-24-34)29-85-57(80)84-15-16-86-87-30-48(56(78)79)68-51(74)12-11-50(73)66-25-33-3-2-4-35-27-71(28-43(33)35)52(75)20-36-18-47(69-53(36)76)55(77)72-31-58(61,62)22-40(72)23-63/h2-10,13-14,17,19,21,24,26,36,40,47-48,70H,11-12,15-16,18,20,22,25,27-31H2,1H3,(H,66,73)(H,68,74)(H,69,76)(H,78,79)/t36-,40-,47?,48?/m0/s1
• InChIKey: WORLQFOTFOWHSO-VJYMRHEASA-N
• XLogP: 6.64
• TPSA: 318.61 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 18
• Rotatable Bonds: 24
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1271.32
LogP ≤ 5	6.64
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[[2-[2-[(3S)-5-[(2S)-2-cyano-4,4-difluoropyrrolidine-1-carbonyl]-2-oxopyrrolidin-3-yl]acetyl]-1,3-dihydroisoindol-4-yl]methylamino]-4-oxobutanoyl]amino]-3-[2-[[5-[6-[5-[(2,4-difluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]quinolin-4-yl]-2-pyridinyl]methoxycarbonyloxy]ethyldisulfanyl]propanoic acid?

The IUPAC name of 2-[[4-[[2-[2-[(3S)-5-[(2S)-2-cyano-4,4-difluoropyrrolidine-1-carbonyl]-2-oxopyrrolidin-3-yl]acetyl]-1,3-dihydroisoindol-4-yl]methylamino]-4-oxobutanoyl]amino]-3-[2-[[5-[6-[5-[(2,4-difluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]quinolin-4-yl]-2-pyridinyl]methoxycarbonyloxy]ethyldisulfanyl]propanoic acid (CID 167270829) is 2-[[4-[[2-[2-[(3S)-5-[(2S)-2-cyano-4,4-difluoropyrrolidine-1-carbonyl]-2-oxopyrrolidin-3-yl]acetyl]-1,3-dihydroisoindol-4-yl]methylamino]-4-oxobutanoyl]amino]-3-[2-[[5-[6-[5-[(2,4-difluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]quinolin-4-yl]-2-pyridinyl]methoxycarbonyloxy]ethyldisulfanyl]propanoic acid.

What is the SMILES notation for 2-[[4-[[2-[2-[(3S)-5-[(2S)-2-cyano-4,4-difluoropyrrolidine-1-carbonyl]-2-oxopyrrolidin-3-yl]acetyl]-1,3-dihydroisoindol-4-yl]methylamino]-4-oxobutanoyl]amino]-3-[2-[[5-[6-[5-[(2,4-difluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]quinolin-4-yl]-2-pyridinyl]methoxycarbonyloxy]ethyldisulfanyl]propanoic acid?

The canonical SMILES for 2-[[4-[[2-[2-[(3S)-5-[(2S)-2-cyano-4,4-difluoropyrrolidine-1-carbonyl]-2-oxopyrrolidin-3-yl]acetyl]-1,3-dihydroisoindol-4-yl]methylamino]-4-oxobutanoyl]amino]-3-[2-[[5-[6-[5-[(2,4-difluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]quinolin-4-yl]-2-pyridinyl]methoxycarbonyloxy]ethyldisulfanyl]propanoic acid is COc1ncc(-c2ccc3nccc(-c4ccc(COC(=O)OCCSSCC(NC(=O)CCC(=O)NCc5cccc6c5CN(C(=O)C[C@@H]5CC(C(=O)N7CC(F)(F)C[C@H]7C#N)NC5=O)C6)C(=O)O)nc4)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F.

What is the InChIKey of 2-[[4-[[2-[2-[(3S)-5-[(2S)-2-cyano-4,4-difluoropyrrolidine-1-carbonyl]-2-oxopyrrolidin-3-yl]acetyl]-1,3-dihydroisoindol-4-yl]methylamino]-4-oxobutanoyl]amino]-3-[2-[[5-[6-[5-[(2,4-difluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]quinolin-4-yl]-2-pyridinyl]methoxycarbonyloxy]ethyldisulfanyl]propanoic acid?

The InChIKey is WORLQFOTFOWHSO-VJYMRHEASA-N. The full InChI is InChI=1S/C58H54F4N10O13S3/c1-83-54-46(70-88(81,82)49-10-7-38(59)21-44(49)60)19-37(26-67-54)32-6-9-45-42(17-32)41(13-14-64-45)34-5-8-39(65-24-34)29-85-57(80)84-15-16-86-87-30-48(56(78)79)68-51(74)12-11-50(73)66-25-33-3-2-4-35-27-71(28-43(33)35)52(75)20-36-18-47(69-53(36)76)55(77)72-31-58(61,62)22-40(72)23-63/h2-10,13-14,17,19,21,24,26,36,40,47-48,70H,11-12,15-16,18,20,22,25,27-31H2,1H3,(H,66,73)(H,68,74)(H,69,76)(H,78,79)/t36-,40-,47?,48?/m0/s1.

What are the key properties of 2-[[4-[[2-[2-[(3S)-5-[(2S)-2-cyano-4,4-difluoropyrrolidine-1-carbonyl]-2-oxopyrrolidin-3-yl]acetyl]-1,3-dihydroisoindol-4-yl]methylamino]-4-oxobutanoyl]amino]-3-[2-[[5-[6-[5-[(2,4-difluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]quinolin-4-yl]-2-pyridinyl]methoxycarbonyloxy]ethyldisulfanyl]propanoic acid?

2-[[4-[[2-[2-[(3S)-5-[(2S)-2-cyano-4,4-difluoropyrrolidine-1-carbonyl]-2-oxopyrrolidin-3-yl]acetyl]-1,3-dihydroisoindol-4-yl]methylamino]-4-oxobutanoyl]amino]-3-[2-[[5-[6-[5-[(2,4-difluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]quinolin-4-yl]-2-pyridinyl]methoxycarbonyloxy]ethyldisulfanyl]propanoic acid has a molecular weight of 1271.32 g/mol, XLogP of 6.64, 24 rotatable bonds, 5 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[[2-[2-[(3S)-5-[(2S)-2-cyano-4,4-difluoropyrrolidine-1-carbonyl]-2-oxopyrrolidin-3-yl]acetyl]-1,3-dihydroisoindol-4-yl]methylamino]-4-oxobutanoyl]amino]-3-[2-[[5-[6-[5-[(2,4-difluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]quinolin-4-yl]-2-pyridinyl]methoxycarbonyloxy]ethyldisulfanyl]propanoic acid is sourced from PubChem (CID 167270829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).