(6S,6aS)-2-methoxy-3-[4-[[5-[[4-[5-[(4-methoxycarbonylphenyl)carbamoyl]-1-methylpyrrol-3-yl]phenyl]carbamoyl]-1-methylpyrrol-3-yl]amino]-4-oxobutoxy]-6-(oxan-2-yloxy)-12-oxo-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylic acid

C50H55N7O12 — CID 139558692

About (6S,6aS)-2-methoxy-3-[4-[[5-[[4-[5-[(4-methoxycarbonylphenyl)carbamoyl]-1-methylpyrrol-3-yl]phenyl]carbamoyl]-1-methylpyrrol-3-yl]amino]-4-oxobutoxy]-6-(oxan-2-yloxy)-12-oxo-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylic acid

(6S,6aS)-2-methoxy-3-[4-[[5-[[4-[5-[(4-methoxycarbonylphenyl)carbamoyl]-1-methylpyrrol-3-yl]phenyl]carbamoyl]-1-methylpyrrol-3-yl]amino]-4-oxobutoxy]-6-(oxan-2-yloxy)-12-oxo-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylic acid (PubChem CID 139558692) has the molecular formula C50H55N7O12 and a molecular weight of 946.03 g/mol. Its IUPAC name is (6S,6aS)-2-methoxy-3-[4-[[5-[[4-[5-[(4-methoxycarbonylphenyl)carbamoyl]-1-methylpyrrol-3-yl]phenyl]carbamoyl]-1-methylpyrrol-3-yl]amino]-4-oxobutoxy]-6-(oxan-2-yloxy)-12-oxo-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylic acid.

Molecular Properties

• Compound Name: (6S,6aS)-2-methoxy-3-[4-[[5-[[4-[5-[(4-methoxycarbonylphenyl)carbamoyl]-1-methylpyrrol-3-yl]phenyl]carbamoyl]-1-methylpyrrol-3-yl]amino]-4-oxobutoxy]-6-(oxan-2-yloxy)-12-oxo-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylic acid
• PubChem CID: 139558692
• Molecular Formula: C50H55N7O12
• Molecular Weight: 946.03 g/mol
• Exact Mass: 945.39
• IUPAC Name: (6S,6aS)-2-methoxy-3-[4-[[5-[[4-[5-[(4-methoxycarbonylphenyl)carbamoyl]-1-methylpyrrol-3-yl]phenyl]carbamoyl]-1-methylpyrrol-3-yl]amino]-4-oxobutoxy]-6-(oxan-2-yloxy)-12-oxo-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylic acid
• SMILES: COC(=O)c1ccc(NC(=O)c2cc(-c3ccc(NC(=O)c4cc(NC(=O)CCCOc5cc6c(cc5OC)C(=O)N5CCCC[C@H]5[C@H](OC5CCCCO5)N6C(=O)O)cn4C)cc3)cn2C)cc1
• InChI: InChI=1S/C50H55N7O12/c1-54-28-32(24-39(54)45(59)52-34-19-15-31(16-20-34)49(62)66-4)30-13-17-33(18-14-30)53-46(60)40-25-35(29-55(40)2)51-43(58)11-9-23-67-42-27-38-36(26-41(42)65-3)47(61)56-21-7-5-10-37(56)48(57(38)50(63)64)69-44-12-6-8-22-68-44/h13-20,24-29,37,44,48H,5-12,21-23H2,1-4H3,(H,51,58)(H,52,59)(H,53,60)(H,63,64)/t37-,44?,48-/m0/s1
• InChIKey: PCPNFDWFNJSBBT-POSKGKBMSA-N
• XLogP: 7.49
• TPSA: 221.23 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 15
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	946.03
LogP ≤ 5	7.49
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (6S,6aS)-2-methoxy-3-[4-[[5-[[4-[5-[(4-methoxycarbonylphenyl)carbamoyl]-1-methylpyrrol-3-yl]phenyl]carbamoyl]-1-methylpyrrol-3-yl]amino]-4-oxobutoxy]-6-(oxan-2-yloxy)-12-oxo-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylic acid?

The IUPAC name of (6S,6aS)-2-methoxy-3-[4-[[5-[[4-[5-[(4-methoxycarbonylphenyl)carbamoyl]-1-methylpyrrol-3-yl]phenyl]carbamoyl]-1-methylpyrrol-3-yl]amino]-4-oxobutoxy]-6-(oxan-2-yloxy)-12-oxo-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylic acid (CID 139558692) is (6S,6aS)-2-methoxy-3-[4-[[5-[[4-[5-[(4-methoxycarbonylphenyl)carbamoyl]-1-methylpyrrol-3-yl]phenyl]carbamoyl]-1-methylpyrrol-3-yl]amino]-4-oxobutoxy]-6-(oxan-2-yloxy)-12-oxo-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylic acid.

What is the SMILES notation for (6S,6aS)-2-methoxy-3-[4-[[5-[[4-[5-[(4-methoxycarbonylphenyl)carbamoyl]-1-methylpyrrol-3-yl]phenyl]carbamoyl]-1-methylpyrrol-3-yl]amino]-4-oxobutoxy]-6-(oxan-2-yloxy)-12-oxo-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylic acid?

The canonical SMILES for (6S,6aS)-2-methoxy-3-[4-[[5-[[4-[5-[(4-methoxycarbonylphenyl)carbamoyl]-1-methylpyrrol-3-yl]phenyl]carbamoyl]-1-methylpyrrol-3-yl]amino]-4-oxobutoxy]-6-(oxan-2-yloxy)-12-oxo-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylic acid is COC(=O)c1ccc(NC(=O)c2cc(-c3ccc(NC(=O)c4cc(NC(=O)CCCOc5cc6c(cc5OC)C(=O)N5CCCC[C@H]5[C@H](OC5CCCCO5)N6C(=O)O)cn4C)cc3)cn2C)cc1.

What is the InChIKey of (6S,6aS)-2-methoxy-3-[4-[[5-[[4-[5-[(4-methoxycarbonylphenyl)carbamoyl]-1-methylpyrrol-3-yl]phenyl]carbamoyl]-1-methylpyrrol-3-yl]amino]-4-oxobutoxy]-6-(oxan-2-yloxy)-12-oxo-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylic acid?

The InChIKey is PCPNFDWFNJSBBT-POSKGKBMSA-N. The full InChI is InChI=1S/C50H55N7O12/c1-54-28-32(24-39(54)45(59)52-34-19-15-31(16-20-34)49(62)66-4)30-13-17-33(18-14-30)53-46(60)40-25-35(29-55(40)2)51-43(58)11-9-23-67-42-27-38-36(26-41(42)65-3)47(61)56-21-7-5-10-37(56)48(57(38)50(63)64)69-44-12-6-8-22-68-44/h13-20,24-29,37,44,48H,5-12,21-23H2,1-4H3,(H,51,58)(H,52,59)(H,53,60)(H,63,64)/t37-,44?,48-/m0/s1.

What are the key properties of (6S,6aS)-2-methoxy-3-[4-[[5-[[4-[5-[(4-methoxycarbonylphenyl)carbamoyl]-1-methylpyrrol-3-yl]phenyl]carbamoyl]-1-methylpyrrol-3-yl]amino]-4-oxobutoxy]-6-(oxan-2-yloxy)-12-oxo-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylic acid?

(6S,6aS)-2-methoxy-3-[4-[[5-[[4-[5-[(4-methoxycarbonylphenyl)carbamoyl]-1-methylpyrrol-3-yl]phenyl]carbamoyl]-1-methylpyrrol-3-yl]amino]-4-oxobutoxy]-6-(oxan-2-yloxy)-12-oxo-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylic acid has a molecular weight of 946.03 g/mol, XLogP of 7.49, 15 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (6S,6aS)-2-methoxy-3-[4-[[5-[[4-[5-[(4-methoxycarbonylphenyl)carbamoyl]-1-methylpyrrol-3-yl]phenyl]carbamoyl]-1-methylpyrrol-3-yl]amino]-4-oxobutoxy]-6-(oxan-2-yloxy)-12-oxo-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylic acid is sourced from PubChem (CID 139558692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).