4-[4-[[4-[4-[[(6aS)-2-methyl-6-(oxan-2-yloxy)-12-oxo-5-prop-2-enoxycarbonyl-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylimidazole-2-carbonyl]amino]phenyl]-1-methylpyrrole-2-carboxylic acid;prop-2-enyl (6aS)-2-methyl-3-[4-[[1-methyl-2-[[4-[1-methyl-5-(phenylcarbamoyl)pyrrol-3-yl]phenyl]carbamoyl]imidazol-4-yl]amino]-4-oxobutoxy]-6-(oxan-2-yloxy)-12-oxo-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylate

C94H107N15O19 — CID 157101258

About 4-[4-[[4-[4-[[(6aS)-2-methyl-6-(oxan-2-yloxy)-12-oxo-5-prop-2-enoxycarbonyl-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylimidazole-2-carbonyl]amino]phenyl]-1-methylpyrrole-2-carboxylic acid;prop-2-enyl (6aS)-2-methyl-3-[4-[[1-methyl-2-[[4-[1-methyl-5-(phenylcarbamoyl)pyrrol-3-yl]phenyl]carbamoyl]imidazol-4-yl]amino]-4-oxobutoxy]-6-(oxan-2-yloxy)-12-oxo-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylate

4-[4-[[4-[4-[[(6aS)-2-methyl-6-(oxan-2-yloxy)-12-oxo-5-prop-2-enoxycarbonyl-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylimidazole-2-carbonyl]amino]phenyl]-1-methylpyrrole-2-carboxylic acid;prop-2-enyl (6aS)-2-methyl-3-[4-[[1-methyl-2-[[4-[1-methyl-5-(phenylcarbamoyl)pyrrol-3-yl]phenyl]carbamoyl]imidazol-4-yl]amino]-4-oxobutoxy]-6-(oxan-2-yloxy)-12-oxo-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylate (PubChem CID 157101258) has the molecular formula C94H107N15O19 and a molecular weight of 1750.98 g/mol. Its IUPAC name is 4-[4-[[4-[4-[[(6aS)-2-methyl-6-(oxan-2-yloxy)-12-oxo-5-prop-2-enoxycarbonyl-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylimidazole-2-carbonyl]amino]phenyl]-1-methylpyrrole-2-carboxylic acid;prop-2-enyl (6aS)-2-methyl-3-[4-[[1-methyl-2-[[4-[1-methyl-5-(phenylcarbamoyl)pyrrol-3-yl]phenyl]carbamoyl]imidazol-4-yl]amino]-4-oxobutoxy]-6-(oxan-2-yloxy)-12-oxo-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylate.

Molecular Properties

• Compound Name: 4-[4-[[4-[4-[[(6aS)-2-methyl-6-(oxan-2-yloxy)-12-oxo-5-prop-2-enoxycarbonyl-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylimidazole-2-carbonyl]amino]phenyl]-1-methylpyrrole-2-carboxylic acid;prop-2-enyl (6aS)-2-methyl-3-[4-[[1-methyl-2-[[4-[1-methyl-5-(phenylcarbamoyl)pyrrol-3-yl]phenyl]carbamoyl]imidazol-4-yl]amino]-4-oxobutoxy]-6-(oxan-2-yloxy)-12-oxo-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylate
• PubChem CID: 157101258
• Molecular Formula: C94H107N15O19
• Molecular Weight: 1750.98 g/mol
• Exact Mass: 1749.79
• IUPAC Name: 4-[4-[[4-[4-[[(6aS)-2-methyl-6-(oxan-2-yloxy)-12-oxo-5-prop-2-enoxycarbonyl-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylimidazole-2-carbonyl]amino]phenyl]-1-methylpyrrole-2-carboxylic acid;prop-2-enyl (6aS)-2-methyl-3-[4-[[1-methyl-2-[[4-[1-methyl-5-(phenylcarbamoyl)pyrrol-3-yl]phenyl]carbamoyl]imidazol-4-yl]amino]-4-oxobutoxy]-6-(oxan-2-yloxy)-12-oxo-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylate
• SMILES: C=CCOC(=O)N1c2cc(OCCCC(=O)Nc3cn(C)c(C(=O)Nc4ccc(-c5cc(C(=O)Nc6ccccc6)n(C)c5)cc4)n3)c(C)cc2C(=O)N2CCCC[C@H]2C1OC1CCCCO1.C=CCOC(=O)N1c2cc(OCCCC(=O)Nc3cn(C)c(C(=O)Nc4ccc(-c5cc(C(=O)O)n(C)c5)cc4)n3)c(C)cc2C(=O)N2CCCC[C@H]2C1OC1CCCCO1
• InChI: InChI=1S/C50H56N8O9.C44H51N7O10/c1-5-24-66-50(63)58-39-29-41(32(2)27-37(39)48(62)57-23-11-9-16-38(57)49(58)67-44-18-10-12-25-65-44)64-26-13-17-43(59)53-42-31-56(4)45(54-42)47(61)52-36-21-19-33(20-22-36)34-28-40(55(3)30-34)46(60)51-35-14-7-6-8-15-35;1-5-19-60-44(57)51-33-24-35(27(2)22-31(33)41(54)50-18-8-6-11-32(50)42(51)61-38-13-7-9-20-59-38)58-21-10-12-37(52)46-36-26-49(4)39(47-36)40(53)45-30-16-14-28(15-17-30)29-23-34(43(55)56)48(3)25-29/h5-8,14-15,19-22,27-31,38,44,49H,1,9-13,16-18,23-26H2,2-4H3,(H,51,60)(H,52,61)(H,53,59);5,14-17,22-26,32,38,42H,1,6-13,18-21H2,2-4H3,(H,45,53)(H,46,52)(H,55,56)/t38-,44?,49?;32-,38?,42?/m00/s1
• InChIKey: AFUCFKCSLRFLLL-AYAAXMLJSA-N
• XLogP: 14.53
• TPSA: 383.38 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 24
• Rotatable Bonds: 29
• Heavy Atoms: 128
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1750.98
LogP ≤ 5	14.53
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[4-[4-[[(6aS)-2-methyl-6-(oxan-2-yloxy)-12-oxo-5-prop-2-enoxycarbonyl-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylimidazole-2-carbonyl]amino]phenyl]-1-methylpyrrole-2-carboxylic acid;prop-2-enyl (6aS)-2-methyl-3-[4-[[1-methyl-2-[[4-[1-methyl-5-(phenylcarbamoyl)pyrrol-3-yl]phenyl]carbamoyl]imidazol-4-yl]amino]-4-oxobutoxy]-6-(oxan-2-yloxy)-12-oxo-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylate?

The IUPAC name of 4-[4-[[4-[4-[[(6aS)-2-methyl-6-(oxan-2-yloxy)-12-oxo-5-prop-2-enoxycarbonyl-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylimidazole-2-carbonyl]amino]phenyl]-1-methylpyrrole-2-carboxylic acid;prop-2-enyl (6aS)-2-methyl-3-[4-[[1-methyl-2-[[4-[1-methyl-5-(phenylcarbamoyl)pyrrol-3-yl]phenyl]carbamoyl]imidazol-4-yl]amino]-4-oxobutoxy]-6-(oxan-2-yloxy)-12-oxo-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylate (CID 157101258) is 4-[4-[[4-[4-[[(6aS)-2-methyl-6-(oxan-2-yloxy)-12-oxo-5-prop-2-enoxycarbonyl-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylimidazole-2-carbonyl]amino]phenyl]-1-methylpyrrole-2-carboxylic acid;prop-2-enyl (6aS)-2-methyl-3-[4-[[1-methyl-2-[[4-[1-methyl-5-(phenylcarbamoyl)pyrrol-3-yl]phenyl]carbamoyl]imidazol-4-yl]amino]-4-oxobutoxy]-6-(oxan-2-yloxy)-12-oxo-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylate.

What is the SMILES notation for 4-[4-[[4-[4-[[(6aS)-2-methyl-6-(oxan-2-yloxy)-12-oxo-5-prop-2-enoxycarbonyl-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylimidazole-2-carbonyl]amino]phenyl]-1-methylpyrrole-2-carboxylic acid;prop-2-enyl (6aS)-2-methyl-3-[4-[[1-methyl-2-[[4-[1-methyl-5-(phenylcarbamoyl)pyrrol-3-yl]phenyl]carbamoyl]imidazol-4-yl]amino]-4-oxobutoxy]-6-(oxan-2-yloxy)-12-oxo-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylate?

The canonical SMILES for 4-[4-[[4-[4-[[(6aS)-2-methyl-6-(oxan-2-yloxy)-12-oxo-5-prop-2-enoxycarbonyl-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylimidazole-2-carbonyl]amino]phenyl]-1-methylpyrrole-2-carboxylic acid;prop-2-enyl (6aS)-2-methyl-3-[4-[[1-methyl-2-[[4-[1-methyl-5-(phenylcarbamoyl)pyrrol-3-yl]phenyl]carbamoyl]imidazol-4-yl]amino]-4-oxobutoxy]-6-(oxan-2-yloxy)-12-oxo-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylate is C=CCOC(=O)N1c2cc(OCCCC(=O)Nc3cn(C)c(C(=O)Nc4ccc(-c5cc(C(=O)Nc6ccccc6)n(C)c5)cc4)n3)c(C)cc2C(=O)N2CCCC[C@H]2C1OC1CCCCO1.C=CCOC(=O)N1c2cc(OCCCC(=O)Nc3cn(C)c(C(=O)Nc4ccc(-c5cc(C(=O)O)n(C)c5)cc4)n3)c(C)cc2C(=O)N2CCCC[C@H]2C1OC1CCCCO1.

What is the InChIKey of 4-[4-[[4-[4-[[(6aS)-2-methyl-6-(oxan-2-yloxy)-12-oxo-5-prop-2-enoxycarbonyl-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylimidazole-2-carbonyl]amino]phenyl]-1-methylpyrrole-2-carboxylic acid;prop-2-enyl (6aS)-2-methyl-3-[4-[[1-methyl-2-[[4-[1-methyl-5-(phenylcarbamoyl)pyrrol-3-yl]phenyl]carbamoyl]imidazol-4-yl]amino]-4-oxobutoxy]-6-(oxan-2-yloxy)-12-oxo-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylate?

The InChIKey is AFUCFKCSLRFLLL-AYAAXMLJSA-N. The full InChI is InChI=1S/C50H56N8O9.C44H51N7O10/c1-5-24-66-50(63)58-39-29-41(32(2)27-37(39)48(62)57-23-11-9-16-38(57)49(58)67-44-18-10-12-25-65-44)64-26-13-17-43(59)53-42-31-56(4)45(54-42)47(61)52-36-21-19-33(20-22-36)34-28-40(55(3)30-34)46(60)51-35-14-7-6-8-15-35;1-5-19-60-44(57)51-33-24-35(27(2)22-31(33)41(54)50-18-8-6-11-32(50)42(51)61-38-13-7-9-20-59-38)58-21-10-12-37(52)46-36-26-49(4)39(47-36)40(53)45-30-16-14-28(15-17-30)29-23-34(43(55)56)48(3)25-29/h5-8,14-15,19-22,27-31,38,44,49H,1,9-13,16-18,23-26H2,2-4H3,(H,51,60)(H,52,61)(H,53,59);5,14-17,22-26,32,38,42H,1,6-13,18-21H2,2-4H3,(H,45,53)(H,46,52)(H,55,56)/t38-,44?,49?;32-,38?,42?/m00/s1.

What are the key properties of 4-[4-[[4-[4-[[(6aS)-2-methyl-6-(oxan-2-yloxy)-12-oxo-5-prop-2-enoxycarbonyl-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylimidazole-2-carbonyl]amino]phenyl]-1-methylpyrrole-2-carboxylic acid;prop-2-enyl (6aS)-2-methyl-3-[4-[[1-methyl-2-[[4-[1-methyl-5-(phenylcarbamoyl)pyrrol-3-yl]phenyl]carbamoyl]imidazol-4-yl]amino]-4-oxobutoxy]-6-(oxan-2-yloxy)-12-oxo-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylate?

4-[4-[[4-[4-[[(6aS)-2-methyl-6-(oxan-2-yloxy)-12-oxo-5-prop-2-enoxycarbonyl-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylimidazole-2-carbonyl]amino]phenyl]-1-methylpyrrole-2-carboxylic acid;prop-2-enyl (6aS)-2-methyl-3-[4-[[1-methyl-2-[[4-[1-methyl-5-(phenylcarbamoyl)pyrrol-3-yl]phenyl]carbamoyl]imidazol-4-yl]amino]-4-oxobutoxy]-6-(oxan-2-yloxy)-12-oxo-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylate has a molecular weight of 1750.98 g/mol, XLogP of 14.53, 29 rotatable bonds, 6 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[[4-[4-[[(6aS)-2-methyl-6-(oxan-2-yloxy)-12-oxo-5-prop-2-enoxycarbonyl-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylimidazole-2-carbonyl]amino]phenyl]-1-methylpyrrole-2-carboxylic acid;prop-2-enyl (6aS)-2-methyl-3-[4-[[1-methyl-2-[[4-[1-methyl-5-(phenylcarbamoyl)pyrrol-3-yl]phenyl]carbamoyl]imidazol-4-yl]amino]-4-oxobutoxy]-6-(oxan-2-yloxy)-12-oxo-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylate is sourced from PubChem (CID 157101258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).