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-[(2,4-difluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]quinolin-4-yl]-2-pyridinyl]methoxycarbonyloxy]ethyldisulfanyl]propanoic acid

C58H54F4N10O13S3 — CID 165129572

IUPAC2-[[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-[(2,4-difluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]quinolin-4-yl]-2-pyridinyl]methoxycarbonyloxy]ethyldisulfanyl]propanoic acid
SMILESCOc1ncc(-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)cc1NS(=O)(=O)c1ccc(F)cc1F
InChIInChI=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
InChIKeyWORLQFOTFOWHSO-FXPRZBQYSA-N
MW1271.32 g/mol
LogP6.64
Rot. Bonds24

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-[(2,4-difluorophenyl)sulfonylamino]-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-[(2,4-difluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]quinolin-4-yl]-2-pyridinyl]methoxycarbonyloxy]ethyldisulfanyl]propanoic acid (PubChem CID 165129572) has the molecular formula C58H54F4N10O13S3 and a molecular weight of 1271.32 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-[(2,4-difluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]quinolin-4-yl]-2-pyridinyl]methoxycarbonyloxy]ethyldisulfanyl]propanoic acid.

Molecular Properties

Compound Name2-[[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-[(2,4-difluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]quinolin-4-yl]-2-pyridinyl]methoxycarbonyloxy]ethyldisulfanyl]propanoic acid
PubChem CID165129572
Molecular FormulaC58H54F4N10O13S3
Molecular Weight1271.32 g/mol
Exact Mass1270.30
IUPAC Name2-[[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-[(2,4-difluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]quinolin-4-yl]-2-pyridinyl]methoxycarbonyloxy]ethyldisulfanyl]propanoic acid
SMILESCOc1ncc(-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)cc1NS(=O)(=O)c1ccc(F)cc1F
InChIInChI=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
InChIKeyWORLQFOTFOWHSO-FXPRZBQYSA-N
XLogP6.64
TPSA318.61 Ų
H-Bond Donors5
H-Bond Acceptors18
Rotatable Bonds24
Heavy Atoms88
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001271.32
LogP ≤ 56.64
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze 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-[(2,4-difluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]quinolin-4-yl]-2-pyridinyl]methoxycarbonyloxy]ethyldisulfanyl]propanoic acid with MolForge

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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-[(2,4-difluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]quinolin-4-yl]-2-pyridinyl]methoxycarbonyloxy]ethyldisulfanyl]propanoic acid?
The IUPAC name of 2-[[4-[[2-[2-[(3S,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-[(2,4-difluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]quinolin-4-yl]-2-pyridinyl]methoxycarbonyloxy]ethyldisulfanyl]propanoic acid (CID 165129572) 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-[(2,4-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,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-[(2,4-difluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]quinolin-4-yl]-2-pyridinyl]methoxycarbonyloxy]ethyldisulfanyl]propanoic acid?
The canonical SMILES for 2-[[4-[[2-[2-[(3S,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-[(2,4-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]5C[C@@H](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,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-[(2,4-difluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]quinolin-4-yl]-2-pyridinyl]methoxycarbonyloxy]ethyldisulfanyl]propanoic acid?
The InChIKey is WORLQFOTFOWHSO-FXPRZBQYSA-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,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-[(2,4-difluorophenyl)sulfonylamino]-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-[(2,4-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,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-[(2,4-difluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]quinolin-4-yl]-2-pyridinyl]methoxycarbonyloxy]ethyldisulfanyl]propanoic acid is sourced from PubChem (CID 165129572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).