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

C28H30ClN5O7 — CID 22954546

About (4S,7S)-7-[(4-amino-3-chlorobenzoyl)amino]-6,10-dioxo-N-[(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-amino-3-chlorobenzoyl)amino]-6,10-dioxo-N-[(3S)-5-oxo-2-phenylmethoxyoxolan-3-yl]-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxamide (PubChem CID 22954546) has the molecular formula C28H30ClN5O7 and a molecular weight of 584.03 g/mol. Its IUPAC name is (4S,7S)-7-[(4-amino-3-chlorobenzoyl)amino]-6,10-dioxo-N-[(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-amino-3-chlorobenzoyl)amino]-6,10-dioxo-N-[(3S)-5-oxo-2-phenylmethoxyoxolan-3-yl]-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxamide
• PubChem CID: 22954546
• Molecular Formula: C28H30ClN5O7
• Molecular Weight: 584.03 g/mol
• Exact Mass: 583.18
• IUPAC Name: (4S,7S)-7-[(4-amino-3-chlorobenzoyl)amino]-6,10-dioxo-N-[(3S)-5-oxo-2-phenylmethoxyoxolan-3-yl]-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxamide
• SMILES: Nc1ccc(C(=O)N[C@H]2CCC(=O)N3CCC[C@@H](C(=O)N[C@H]4CC(=O)OC4OCc4ccccc4)N3C2=O)cc1Cl
• InChI: InChI=1S/C28H30ClN5O7/c29-18-13-17(8-9-19(18)30)25(37)31-20-10-11-23(35)33-12-4-7-22(34(33)27(20)39)26(38)32-21-14-24(36)41-28(21)40-15-16-5-2-1-3-6-16/h1-3,5-6,8-9,13,20-22,28H,4,7,10-12,14-15,30H2,(H,31,37)(H,32,38)/t20-,21-,22-,28?/m0/s1
• InChIKey: VAPWPJRUOIUYJX-LDGHONOPSA-N
• XLogP: 1.52
• TPSA: 160.37 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	584.03
LogP ≤ 5	1.52
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S,7S)-7-[(4-amino-3-chlorobenzoyl)amino]-6,10-dioxo-N-[(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-amino-3-chlorobenzoyl)amino]-6,10-dioxo-N-[(3S)-5-oxo-2-phenylmethoxyoxolan-3-yl]-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxamide (CID 22954546) is (4S,7S)-7-[(4-amino-3-chlorobenzoyl)amino]-6,10-dioxo-N-[(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-amino-3-chlorobenzoyl)amino]-6,10-dioxo-N-[(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-amino-3-chlorobenzoyl)amino]-6,10-dioxo-N-[(3S)-5-oxo-2-phenylmethoxyoxolan-3-yl]-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxamide is Nc1ccc(C(=O)N[C@H]2CCC(=O)N3CCC[C@@H](C(=O)N[C@H]4CC(=O)OC4OCc4ccccc4)N3C2=O)cc1Cl.

What is the InChIKey of (4S,7S)-7-[(4-amino-3-chlorobenzoyl)amino]-6,10-dioxo-N-[(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 VAPWPJRUOIUYJX-LDGHONOPSA-N. The full InChI is InChI=1S/C28H30ClN5O7/c29-18-13-17(8-9-19(18)30)25(37)31-20-10-11-23(35)33-12-4-7-22(34(33)27(20)39)26(38)32-21-14-24(36)41-28(21)40-15-16-5-2-1-3-6-16/h1-3,5-6,8-9,13,20-22,28H,4,7,10-12,14-15,30H2,(H,31,37)(H,32,38)/t20-,21-,22-,28?/m0/s1.

What are the key properties of (4S,7S)-7-[(4-amino-3-chlorobenzoyl)amino]-6,10-dioxo-N-[(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-amino-3-chlorobenzoyl)amino]-6,10-dioxo-N-[(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 584.03 g/mol, XLogP of 1.52, 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-amino-3-chlorobenzoyl)amino]-6,10-dioxo-N-[(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 22954546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).