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

C43H45N7O9 — CID 135351225

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

(6S,6aS)-6-hydroxy-2-methoxy-3-[4-[[1-methyl-5-[[4-[1-methyl-5-(phenylcarbamoyl)pyrrol-3-yl]phenyl]carbamoyl]pyrrol-3-yl]amino]-4-oxobutoxy]-12-oxo-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylic acid (PubChem CID 135351225) has the molecular formula C43H45N7O9 and a molecular weight of 803.87 g/mol. Its IUPAC name is (6S,6aS)-6-hydroxy-2-methoxy-3-[4-[[1-methyl-5-[[4-[1-methyl-5-(phenylcarbamoyl)pyrrol-3-yl]phenyl]carbamoyl]pyrrol-3-yl]amino]-4-oxobutoxy]-12-oxo-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylic acid.

Molecular Properties

• Compound Name: (6S,6aS)-6-hydroxy-2-methoxy-3-[4-[[1-methyl-5-[[4-[1-methyl-5-(phenylcarbamoyl)pyrrol-3-yl]phenyl]carbamoyl]pyrrol-3-yl]amino]-4-oxobutoxy]-12-oxo-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylic acid
• PubChem CID: 135351225
• Molecular Formula: C43H45N7O9
• Molecular Weight: 803.87 g/mol
• Exact Mass: 803.33
• IUPAC Name: (6S,6aS)-6-hydroxy-2-methoxy-3-[4-[[1-methyl-5-[[4-[1-methyl-5-(phenylcarbamoyl)pyrrol-3-yl]phenyl]carbamoyl]pyrrol-3-yl]amino]-4-oxobutoxy]-12-oxo-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylic acid
• SMILES: COc1cc2c(cc1OCCCC(=O)Nc1cc(C(=O)Nc3ccc(-c4cc(C(=O)Nc5ccccc5)n(C)c4)cc3)n(C)c1)N(C(=O)O)[C@@H](O)[C@@H]1CCCCN1C2=O
• InChI: InChI=1S/C43H45N7O9/c1-47-24-27(20-34(47)39(52)45-28-10-5-4-6-11-28)26-14-16-29(17-15-26)46-40(53)35-21-30(25-48(35)2)44-38(51)13-9-19-59-37-23-33-31(22-36(37)58-3)41(54)49-18-8-7-12-32(49)42(55)50(33)43(56)57/h4-6,10-11,14-17,20-25,32,42,55H,7-9,12-13,18-19H2,1-3H3,(H,44,51)(H,45,52)(H,46,53)(H,56,57)/t32-,42-/m0/s1
• InChIKey: VDJZCWIUIADSQX-QGDVVULKSA-N
• XLogP: 6.15
• TPSA: 196.70 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	803.87
LogP ≤ 5	6.15
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (6S,6aS)-6-hydroxy-2-methoxy-3-[4-[[1-methyl-5-[[4-[1-methyl-5-(phenylcarbamoyl)pyrrol-3-yl]phenyl]carbamoyl]pyrrol-3-yl]amino]-4-oxobutoxy]-12-oxo-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylic acid (CID 135351225) is (6S,6aS)-6-hydroxy-2-methoxy-3-[4-[[1-methyl-5-[[4-[1-methyl-5-(phenylcarbamoyl)pyrrol-3-yl]phenyl]carbamoyl]pyrrol-3-yl]amino]-4-oxobutoxy]-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)-6-hydroxy-2-methoxy-3-[4-[[1-methyl-5-[[4-[1-methyl-5-(phenylcarbamoyl)pyrrol-3-yl]phenyl]carbamoyl]pyrrol-3-yl]amino]-4-oxobutoxy]-12-oxo-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylic acid?

The canonical SMILES for (6S,6aS)-6-hydroxy-2-methoxy-3-[4-[[1-methyl-5-[[4-[1-methyl-5-(phenylcarbamoyl)pyrrol-3-yl]phenyl]carbamoyl]pyrrol-3-yl]amino]-4-oxobutoxy]-12-oxo-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylic acid is COc1cc2c(cc1OCCCC(=O)Nc1cc(C(=O)Nc3ccc(-c4cc(C(=O)Nc5ccccc5)n(C)c4)cc3)n(C)c1)N(C(=O)O)[C@@H](O)[C@@H]1CCCCN1C2=O.

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

The InChIKey is VDJZCWIUIADSQX-QGDVVULKSA-N. The full InChI is InChI=1S/C43H45N7O9/c1-47-24-27(20-34(47)39(52)45-28-10-5-4-6-11-28)26-14-16-29(17-15-26)46-40(53)35-21-30(25-48(35)2)44-38(51)13-9-19-59-37-23-33-31(22-36(37)58-3)41(54)49-18-8-7-12-32(49)42(55)50(33)43(56)57/h4-6,10-11,14-17,20-25,32,42,55H,7-9,12-13,18-19H2,1-3H3,(H,44,51)(H,45,52)(H,46,53)(H,56,57)/t32-,42-/m0/s1.

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

(6S,6aS)-6-hydroxy-2-methoxy-3-[4-[[1-methyl-5-[[4-[1-methyl-5-(phenylcarbamoyl)pyrrol-3-yl]phenyl]carbamoyl]pyrrol-3-yl]amino]-4-oxobutoxy]-12-oxo-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylic acid has a molecular weight of 803.87 g/mol, XLogP of 6.15, 12 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (6S,6aS)-6-hydroxy-2-methoxy-3-[4-[[1-methyl-5-[[4-[1-methyl-5-(phenylcarbamoyl)pyrrol-3-yl]phenyl]carbamoyl]pyrrol-3-yl]amino]-4-oxobutoxy]-12-oxo-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylic acid is sourced from PubChem (CID 135351225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).