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)-3-[4-[[2-[[4-(5-acetyl-1-methylpyrrol-3-yl)phenyl]carbamoyl]-1-methylimidazol-4-yl]amino]-4-oxobutoxy]-2-methyl-6-(oxan-2-yloxy)-12-oxo-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylate

C89H104N14O19 — CID 157228220

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)-3-[4-[[2-[[4-(5-acetyl-1-methylpyrrol-3-yl)phenyl]carbamoyl]-1-methylimidazol-4-yl]amino]-4-oxobutoxy]-2-methyl-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)-3-[4-[[2-[[4-(5-acetyl-1-methylpyrrol-3-yl)phenyl]carbamoyl]-1-methylimidazol-4-yl]amino]-4-oxobutoxy]-2-methyl-6-(oxan-2-yloxy)-12-oxo-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylate (PubChem CID 157228220) has the molecular formula C89H104N14O19 and a molecular weight of 1673.89 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)-3-[4-[[2-[[4-(5-acetyl-1-methylpyrrol-3-yl)phenyl]carbamoyl]-1-methylimidazol-4-yl]amino]-4-oxobutoxy]-2-methyl-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)-3-[4-[[2-[[4-(5-acetyl-1-methylpyrrol-3-yl)phenyl]carbamoyl]-1-methylimidazol-4-yl]amino]-4-oxobutoxy]-2-methyl-6-(oxan-2-yloxy)-12-oxo-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylate
• PubChem CID: 157228220
• Molecular Formula: C89H104N14O19
• Molecular Weight: 1673.89 g/mol
• Exact Mass: 1672.76
• 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)-3-[4-[[2-[[4-(5-acetyl-1-methylpyrrol-3-yl)phenyl]carbamoyl]-1-methylimidazol-4-yl]amino]-4-oxobutoxy]-2-methyl-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)O)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(C)=O)n(C)c5)cc4)n3)c(C)cc2C(=O)N2CCCC[C@H]2C1OC1CCCCO1
• InChI: InChI=1S/C45H53N7O9.C44H51N7O10/c1-6-20-60-45(57)52-36-25-37(28(2)23-33(36)43(56)51-19-9-7-12-34(51)44(52)61-40-14-8-10-21-59-40)58-22-11-13-39(54)47-38-27-50(5)41(48-38)42(55)46-32-17-15-30(16-18-32)31-24-35(29(3)53)49(4)26-31;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/h6,15-18,23-27,34,40,44H,1,7-14,19-22H2,2-5H3,(H,46,55)(H,47,54);5,14-17,22-26,32,38,42H,1,6-13,18-21H2,2-4H3,(H,45,53)(H,46,52)(H,55,56)/t34-,40?,44?;32-,38?,42?/m00/s1
• InChIKey: ATUKLRIHFGFBGS-CVBNTDAESA-N
• XLogP: 13.48
• TPSA: 371.35 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 24
• Rotatable Bonds: 28
• Heavy Atoms: 122
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1673.89
LogP ≤ 5	13.48
H-Bond Donors ≤ 5	5
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)-3-[4-[[2-[[4-(5-acetyl-1-methylpyrrol-3-yl)phenyl]carbamoyl]-1-methylimidazol-4-yl]amino]-4-oxobutoxy]-2-methyl-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)-3-[4-[[2-[[4-(5-acetyl-1-methylpyrrol-3-yl)phenyl]carbamoyl]-1-methylimidazol-4-yl]amino]-4-oxobutoxy]-2-methyl-6-(oxan-2-yloxy)-12-oxo-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylate (CID 157228220) 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)-3-[4-[[2-[[4-(5-acetyl-1-methylpyrrol-3-yl)phenyl]carbamoyl]-1-methylimidazol-4-yl]amino]-4-oxobutoxy]-2-methyl-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)-3-[4-[[2-[[4-(5-acetyl-1-methylpyrrol-3-yl)phenyl]carbamoyl]-1-methylimidazol-4-yl]amino]-4-oxobutoxy]-2-methyl-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)-3-[4-[[2-[[4-(5-acetyl-1-methylpyrrol-3-yl)phenyl]carbamoyl]-1-methylimidazol-4-yl]amino]-4-oxobutoxy]-2-methyl-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)O)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(C)=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)-3-[4-[[2-[[4-(5-acetyl-1-methylpyrrol-3-yl)phenyl]carbamoyl]-1-methylimidazol-4-yl]amino]-4-oxobutoxy]-2-methyl-6-(oxan-2-yloxy)-12-oxo-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylate?

The InChIKey is ATUKLRIHFGFBGS-CVBNTDAESA-N. The full InChI is InChI=1S/C45H53N7O9.C44H51N7O10/c1-6-20-60-45(57)52-36-25-37(28(2)23-33(36)43(56)51-19-9-7-12-34(51)44(52)61-40-14-8-10-21-59-40)58-22-11-13-39(54)47-38-27-50(5)41(48-38)42(55)46-32-17-15-30(16-18-32)31-24-35(29(3)53)49(4)26-31;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/h6,15-18,23-27,34,40,44H,1,7-14,19-22H2,2-5H3,(H,46,55)(H,47,54);5,14-17,22-26,32,38,42H,1,6-13,18-21H2,2-4H3,(H,45,53)(H,46,52)(H,55,56)/t34-,40?,44?;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)-3-[4-[[2-[[4-(5-acetyl-1-methylpyrrol-3-yl)phenyl]carbamoyl]-1-methylimidazol-4-yl]amino]-4-oxobutoxy]-2-methyl-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)-3-[4-[[2-[[4-(5-acetyl-1-methylpyrrol-3-yl)phenyl]carbamoyl]-1-methylimidazol-4-yl]amino]-4-oxobutoxy]-2-methyl-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 1673.89 g/mol, XLogP of 13.48, 28 rotatable bonds, 5 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)-3-[4-[[2-[[4-(5-acetyl-1-methylpyrrol-3-yl)phenyl]carbamoyl]-1-methylimidazol-4-yl]amino]-4-oxobutoxy]-2-methyl-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 157228220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).