(3S)-3-[[(4S)-7-benzamido-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxo-5-phenoxypentanoic acid

C28H30N4O8 — CID 59902629

About (3S)-3-[[(4S)-7-benzamido-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxo-5-phenoxypentanoic acid

(3S)-3-[[(4S)-7-benzamido-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxo-5-phenoxypentanoic acid (PubChem CID 59902629) has the molecular formula C28H30N4O8 and a molecular weight of 550.57 g/mol. Its IUPAC name is (3S)-3-[[(4S)-7-benzamido-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxo-5-phenoxypentanoic acid.

Molecular Properties

• Compound Name: (3S)-3-[[(4S)-7-benzamido-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxo-5-phenoxypentanoic acid
• PubChem CID: 59902629
• Molecular Formula: C28H30N4O8
• Molecular Weight: 550.57 g/mol
• Exact Mass: 550.21
• IUPAC Name: (3S)-3-[[(4S)-7-benzamido-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxo-5-phenoxypentanoic acid
• SMILES: O=C(O)C[C@H](NC(=O)[C@@H]1CCCN2C(=O)CCC(NC(=O)c3ccccc3)C(=O)N12)C(=O)COc1ccccc1
• InChI: InChI=1S/C28H30N4O8/c33-23(17-40-19-10-5-2-6-11-19)21(16-25(35)36)30-27(38)22-12-7-15-31-24(34)14-13-20(28(39)32(22)31)29-26(37)18-8-3-1-4-9-18/h1-6,8-11,20-22H,7,12-17H2,(H,29,37)(H,30,38)(H,35,36)/t20?,21-,22-/m0/s1
• InChIKey: BSRSQDBDSGRWAT-QIFDKBNDSA-N
• XLogP: 0.92
• TPSA: 162.42 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.57
LogP ≤ 5	0.92
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[(4S)-7-benzamido-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxo-5-phenoxypentanoic acid?

The IUPAC name of (3S)-3-[[(4S)-7-benzamido-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxo-5-phenoxypentanoic acid (CID 59902629) is (3S)-3-[[(4S)-7-benzamido-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxo-5-phenoxypentanoic acid.

What is the SMILES notation for (3S)-3-[[(4S)-7-benzamido-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxo-5-phenoxypentanoic acid?

The canonical SMILES for (3S)-3-[[(4S)-7-benzamido-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxo-5-phenoxypentanoic acid is O=C(O)C[C@H](NC(=O)[C@@H]1CCCN2C(=O)CCC(NC(=O)c3ccccc3)C(=O)N12)C(=O)COc1ccccc1.

What is the InChIKey of (3S)-3-[[(4S)-7-benzamido-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxo-5-phenoxypentanoic acid?

The InChIKey is BSRSQDBDSGRWAT-QIFDKBNDSA-N. The full InChI is InChI=1S/C28H30N4O8/c33-23(17-40-19-10-5-2-6-11-19)21(16-25(35)36)30-27(38)22-12-7-15-31-24(34)14-13-20(28(39)32(22)31)29-26(37)18-8-3-1-4-9-18/h1-6,8-11,20-22H,7,12-17H2,(H,29,37)(H,30,38)(H,35,36)/t20?,21-,22-/m0/s1.

What are the key properties of (3S)-3-[[(4S)-7-benzamido-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxo-5-phenoxypentanoic acid?

(3S)-3-[[(4S)-7-benzamido-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxo-5-phenoxypentanoic acid has a molecular weight of 550.57 g/mol, XLogP of 0.92, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[[(4S)-7-benzamido-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxo-5-phenoxypentanoic acid is sourced from PubChem (CID 59902629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).