(4S,7S)-7-[(4-hydroxy-3,5-dimethylbenzoyl)amino]-6,10-dioxo-N-[(2S,3S)-5-oxo-2-phenylmethoxyoxolan-3-yl]-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxamide

C30H34N4O8 — CID 59947250

About (4S,7S)-7-[(4-hydroxy-3,5-dimethylbenzoyl)amino]-6,10-dioxo-N-[(2S,3S)-5-oxo-2-phenylmethoxyoxolan-3-yl]-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxamide

(4S,7S)-7-[(4-hydroxy-3,5-dimethylbenzoyl)amino]-6,10-dioxo-N-[(2S,3S)-5-oxo-2-phenylmethoxyoxolan-3-yl]-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxamide (PubChem CID 59947250) has the molecular formula C30H34N4O8 and a molecular weight of 578.62 g/mol. Its IUPAC name is (4S,7S)-7-[(4-hydroxy-3,5-dimethylbenzoyl)amino]-6,10-dioxo-N-[(2S,3S)-5-oxo-2-phenylmethoxyoxolan-3-yl]-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxamide.

Molecular Properties

• Compound Name: (4S,7S)-7-[(4-hydroxy-3,5-dimethylbenzoyl)amino]-6,10-dioxo-N-[(2S,3S)-5-oxo-2-phenylmethoxyoxolan-3-yl]-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxamide
• PubChem CID: 59947250
• Molecular Formula: C30H34N4O8
• Molecular Weight: 578.62 g/mol
• Exact Mass: 578.24
• IUPAC Name: (4S,7S)-7-[(4-hydroxy-3,5-dimethylbenzoyl)amino]-6,10-dioxo-N-[(2S,3S)-5-oxo-2-phenylmethoxyoxolan-3-yl]-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxamide
• SMILES: Cc1cc(C(=O)N[C@H]2CCC(=O)N3CCC[C@@H](C(=O)N[C@H]4CC(=O)O[C@@H]4OCc4ccccc4)N3C2=O)cc(C)c1O
• InChI: InChI=1S/C30H34N4O8/c1-17-13-20(14-18(2)26(17)37)27(38)31-21-10-11-24(35)33-12-6-9-23(34(33)29(21)40)28(39)32-22-15-25(36)42-30(22)41-16-19-7-4-3-5-8-19/h3-5,7-8,13-14,21-23,30,37H,6,9-12,15-16H2,1-2H3,(H,31,38)(H,32,39)/t21-,22-,23-,30-/m0/s1
• InChIKey: CQTJETPAKKGTOK-CQWWOBEDSA-N
• XLogP: 1.61
• TPSA: 154.58 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	578.62
LogP ≤ 5	1.61
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (4S,7S)-7-[(4-hydroxy-3,5-dimethylbenzoyl)amino]-6,10-dioxo-N-[(2S,3S)-5-oxo-2-phenylmethoxyoxolan-3-yl]-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxamide?

The IUPAC name of (4S,7S)-7-[(4-hydroxy-3,5-dimethylbenzoyl)amino]-6,10-dioxo-N-[(2S,3S)-5-oxo-2-phenylmethoxyoxolan-3-yl]-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxamide (CID 59947250) is (4S,7S)-7-[(4-hydroxy-3,5-dimethylbenzoyl)amino]-6,10-dioxo-N-[(2S,3S)-5-oxo-2-phenylmethoxyoxolan-3-yl]-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxamide.

What is the SMILES notation for (4S,7S)-7-[(4-hydroxy-3,5-dimethylbenzoyl)amino]-6,10-dioxo-N-[(2S,3S)-5-oxo-2-phenylmethoxyoxolan-3-yl]-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxamide?

The canonical SMILES for (4S,7S)-7-[(4-hydroxy-3,5-dimethylbenzoyl)amino]-6,10-dioxo-N-[(2S,3S)-5-oxo-2-phenylmethoxyoxolan-3-yl]-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxamide is Cc1cc(C(=O)N[C@H]2CCC(=O)N3CCC[C@@H](C(=O)N[C@H]4CC(=O)O[C@@H]4OCc4ccccc4)N3C2=O)cc(C)c1O.

What is the InChIKey of (4S,7S)-7-[(4-hydroxy-3,5-dimethylbenzoyl)amino]-6,10-dioxo-N-[(2S,3S)-5-oxo-2-phenylmethoxyoxolan-3-yl]-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxamide?

The InChIKey is CQTJETPAKKGTOK-CQWWOBEDSA-N. The full InChI is InChI=1S/C30H34N4O8/c1-17-13-20(14-18(2)26(17)37)27(38)31-21-10-11-24(35)33-12-6-9-23(34(33)29(21)40)28(39)32-22-15-25(36)42-30(22)41-16-19-7-4-3-5-8-19/h3-5,7-8,13-14,21-23,30,37H,6,9-12,15-16H2,1-2H3,(H,31,38)(H,32,39)/t21-,22-,23-,30-/m0/s1.

What are the key properties of (4S,7S)-7-[(4-hydroxy-3,5-dimethylbenzoyl)amino]-6,10-dioxo-N-[(2S,3S)-5-oxo-2-phenylmethoxyoxolan-3-yl]-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxamide?

(4S,7S)-7-[(4-hydroxy-3,5-dimethylbenzoyl)amino]-6,10-dioxo-N-[(2S,3S)-5-oxo-2-phenylmethoxyoxolan-3-yl]-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxamide has a molecular weight of 578.62 g/mol, XLogP of 1.61, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,7S)-7-[(4-hydroxy-3,5-dimethylbenzoyl)amino]-6,10-dioxo-N-[(2S,3S)-5-oxo-2-phenylmethoxyoxolan-3-yl]-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxamide is sourced from PubChem (CID 59947250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).