(4S,8S)-7-benzamido-8-methyl-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

C29H32N4O7 — CID 58356990

About (4S,8S)-7-benzamido-8-methyl-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,8S)-7-benzamido-8-methyl-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 58356990) has the molecular formula C29H32N4O7 and a molecular weight of 548.60 g/mol. Its IUPAC name is (4S,8S)-7-benzamido-8-methyl-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,8S)-7-benzamido-8-methyl-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: 58356990
• Molecular Formula: C29H32N4O7
• Molecular Weight: 548.60 g/mol
• Exact Mass: 548.23
• IUPAC Name: (4S,8S)-7-benzamido-8-methyl-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: C[C@H]1CC(=O)N2CCC[C@@H](C(=O)N[C@H]3CC(=O)OC3OCc3ccccc3)N2C(=O)C1NC(=O)c1ccccc1
• InChI: InChI=1S/C29H32N4O7/c1-18-15-23(34)32-14-8-13-22(33(32)28(38)25(18)31-26(36)20-11-6-3-7-12-20)27(37)30-21-16-24(35)40-29(21)39-17-19-9-4-2-5-10-19/h2-7,9-12,18,21-22,25,29H,8,13-17H2,1H3,(H,30,37)(H,31,36)/t18-,21-,22-,25?,29?/m0/s1
• InChIKey: ABWPGSOCKNJVAA-OFIIXBLLSA-N
• XLogP: 1.53
• TPSA: 134.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.60
LogP ≤ 5	1.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (4S,8S)-7-benzamido-8-methyl-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,8S)-7-benzamido-8-methyl-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 58356990) is (4S,8S)-7-benzamido-8-methyl-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,8S)-7-benzamido-8-methyl-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,8S)-7-benzamido-8-methyl-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 C[C@H]1CC(=O)N2CCC[C@@H](C(=O)N[C@H]3CC(=O)OC3OCc3ccccc3)N2C(=O)C1NC(=O)c1ccccc1.

What is the InChIKey of (4S,8S)-7-benzamido-8-methyl-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 ABWPGSOCKNJVAA-OFIIXBLLSA-N. The full InChI is InChI=1S/C29H32N4O7/c1-18-15-23(34)32-14-8-13-22(33(32)28(38)25(18)31-26(36)20-11-6-3-7-12-20)27(37)30-21-16-24(35)40-29(21)39-17-19-9-4-2-5-10-19/h2-7,9-12,18,21-22,25,29H,8,13-17H2,1H3,(H,30,37)(H,31,36)/t18-,21-,22-,25?,29?/m0/s1.

What are the key properties of (4S,8S)-7-benzamido-8-methyl-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,8S)-7-benzamido-8-methyl-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 548.60 g/mol, XLogP of 1.53, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,8S)-7-benzamido-8-methyl-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 58356990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).