2-[[4-[[2-[2-[(3S,5S)-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-fluoro-4-methylphenyl)sulfonylmethyl]-6-methoxy-3-pyridinyl]quinolin-4-yl]-2-pyridinyl]methoxycarbonyloxy]ethyldisulfanyl]propanoic acid

C60H58F3N9O13S3 — CID 167666439

About 2-[[4-[[2-[2-[(3S,5S)-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-fluoro-4-methylphenyl)sulfonylmethyl]-6-methoxy-3-pyridinyl]quinolin-4-yl]-2-pyridinyl]methoxycarbonyloxy]ethyldisulfanyl]propanoic acid

2-[[4-[[2-[2-[(3S,5S)-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-fluoro-4-methylphenyl)sulfonylmethyl]-6-methoxy-3-pyridinyl]quinolin-4-yl]-2-pyridinyl]methoxycarbonyloxy]ethyldisulfanyl]propanoic acid (PubChem CID 167666439) has the molecular formula C60H58F3N9O13S3 and a molecular weight of 1266.37 g/mol. Its IUPAC name is 2-[[4-[[2-[2-[(3S,5S)-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-fluoro-4-methylphenyl)sulfonylmethyl]-6-methoxy-3-pyridinyl]quinolin-4-yl]-2-pyridinyl]methoxycarbonyloxy]ethyldisulfanyl]propanoic acid.

Molecular Properties

• Compound Name: 2-[[4-[[2-[2-[(3S,5S)-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-fluoro-4-methylphenyl)sulfonylmethyl]-6-methoxy-3-pyridinyl]quinolin-4-yl]-2-pyridinyl]methoxycarbonyloxy]ethyldisulfanyl]propanoic acid
• PubChem CID: 167666439
• Molecular Formula: C60H58F3N9O13S3
• Molecular Weight: 1266.37 g/mol
• Exact Mass: 1265.33
• IUPAC Name: 2-[[4-[[2-[2-[(3S,5S)-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-fluoro-4-methylphenyl)sulfonylmethyl]-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]5C[C@@H](C(=O)N7CC(F)(F)C[C@H]7C#N)NC5=O)C6)C(=O)O)nc4)c3c2)cc1CS(=O)(=O)c1ccc(C)cc1F
• InChI: InChI=1S/C60H58F3N9O13S3/c1-34-6-11-51(47(61)18-34)88(81,82)32-41-19-40(27-68-56(41)83-2)35-8-10-48-45(20-35)44(14-15-65-48)37-7-9-42(66-25-37)30-85-59(80)84-16-17-86-87-31-50(58(78)79)69-53(74)13-12-52(73)67-26-36-4-3-5-38-28-71(29-46(36)38)54(75)22-39-21-49(70-55(39)76)57(77)72-33-60(62,63)23-43(72)24-64/h3-11,14-15,18-20,25,27,39,43,49-50H,12-13,16-17,21-23,26,28-33H2,1-2H3,(H,67,73)(H,69,74)(H,70,76)(H,78,79)/t39-,43-,49-,50?/m0/s1
• InChIKey: CIWZOUDRLXAIDN-QAYQNOFPSA-N
• XLogP: 6.99
• TPSA: 306.58 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 18
• Rotatable Bonds: 24
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1266.37
LogP ≤ 5	6.99
H-Bond Donors ≤ 5	4
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,5S)-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-fluoro-4-methylphenyl)sulfonylmethyl]-6-methoxy-3-pyridinyl]quinolin-4-yl]-2-pyridinyl]methoxycarbonyloxy]ethyldisulfanyl]propanoic acid?

The IUPAC name of 2-[[4-[[2-[2-[(3S,5S)-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-fluoro-4-methylphenyl)sulfonylmethyl]-6-methoxy-3-pyridinyl]quinolin-4-yl]-2-pyridinyl]methoxycarbonyloxy]ethyldisulfanyl]propanoic acid (CID 167666439) is 2-[[4-[[2-[2-[(3S,5S)-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-fluoro-4-methylphenyl)sulfonylmethyl]-6-methoxy-3-pyridinyl]quinolin-4-yl]-2-pyridinyl]methoxycarbonyloxy]ethyldisulfanyl]propanoic acid.

What is the SMILES notation for 2-[[4-[[2-[2-[(3S,5S)-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-fluoro-4-methylphenyl)sulfonylmethyl]-6-methoxy-3-pyridinyl]quinolin-4-yl]-2-pyridinyl]methoxycarbonyloxy]ethyldisulfanyl]propanoic acid?

The canonical SMILES for 2-[[4-[[2-[2-[(3S,5S)-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-fluoro-4-methylphenyl)sulfonylmethyl]-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]5C[C@@H](C(=O)N7CC(F)(F)C[C@H]7C#N)NC5=O)C6)C(=O)O)nc4)c3c2)cc1CS(=O)(=O)c1ccc(C)cc1F.

What is the InChIKey of 2-[[4-[[2-[2-[(3S,5S)-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-fluoro-4-methylphenyl)sulfonylmethyl]-6-methoxy-3-pyridinyl]quinolin-4-yl]-2-pyridinyl]methoxycarbonyloxy]ethyldisulfanyl]propanoic acid?

The InChIKey is CIWZOUDRLXAIDN-QAYQNOFPSA-N. The full InChI is InChI=1S/C60H58F3N9O13S3/c1-34-6-11-51(47(61)18-34)88(81,82)32-41-19-40(27-68-56(41)83-2)35-8-10-48-45(20-35)44(14-15-65-48)37-7-9-42(66-25-37)30-85-59(80)84-16-17-86-87-31-50(58(78)79)69-53(74)13-12-52(73)67-26-36-4-3-5-38-28-71(29-46(36)38)54(75)22-39-21-49(70-55(39)76)57(77)72-33-60(62,63)23-43(72)24-64/h3-11,14-15,18-20,25,27,39,43,49-50H,12-13,16-17,21-23,26,28-33H2,1-2H3,(H,67,73)(H,69,74)(H,70,76)(H,78,79)/t39-,43-,49-,50?/m0/s1.

What are the key properties of 2-[[4-[[2-[2-[(3S,5S)-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-fluoro-4-methylphenyl)sulfonylmethyl]-6-methoxy-3-pyridinyl]quinolin-4-yl]-2-pyridinyl]methoxycarbonyloxy]ethyldisulfanyl]propanoic acid?

2-[[4-[[2-[2-[(3S,5S)-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-fluoro-4-methylphenyl)sulfonylmethyl]-6-methoxy-3-pyridinyl]quinolin-4-yl]-2-pyridinyl]methoxycarbonyloxy]ethyldisulfanyl]propanoic acid has a molecular weight of 1266.37 g/mol, XLogP of 6.99, 24 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[[2-[2-[(3S,5S)-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-fluoro-4-methylphenyl)sulfonylmethyl]-6-methoxy-3-pyridinyl]quinolin-4-yl]-2-pyridinyl]methoxycarbonyloxy]ethyldisulfanyl]propanoic acid is sourced from PubChem (CID 167666439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).