(4S)-4-[[(4S,7S)-7-[(3-chlorobenzoyl)amino]-6,10-dioxo-4,7,8,9-tetrahydro-3H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-5-oxopentanoic acid

C22H23ClN4O7 — CID 163691225

About (4S)-4-[[(4S,7S)-7-[(3-chlorobenzoyl)amino]-6,10-dioxo-4,7,8,9-tetrahydro-3H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-5-oxopentanoic acid

(4S)-4-[[(4S,7S)-7-[(3-chlorobenzoyl)amino]-6,10-dioxo-4,7,8,9-tetrahydro-3H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-5-oxopentanoic acid (PubChem CID 163691225) has the molecular formula C22H23ClN4O7 and a molecular weight of 490.90 g/mol. Its IUPAC name is (4S)-4-[[(4S,7S)-7-[(3-chlorobenzoyl)amino]-6,10-dioxo-4,7,8,9-tetrahydro-3H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (4S)-4-[[(4S,7S)-7-[(3-chlorobenzoyl)amino]-6,10-dioxo-4,7,8,9-tetrahydro-3H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-5-oxopentanoic acid
• PubChem CID: 163691225
• Molecular Formula: C22H23ClN4O7
• Molecular Weight: 490.90 g/mol
• Exact Mass: 490.13
• IUPAC Name: (4S)-4-[[(4S,7S)-7-[(3-chlorobenzoyl)amino]-6,10-dioxo-4,7,8,9-tetrahydro-3H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-5-oxopentanoic acid
• SMILES: O=C[C@H](CCC(=O)O)NC(=O)[C@@H]1CC=CN2C(=O)CC[C@H](NC(=O)c3cccc(Cl)c3)C(=O)N12
• InChI: InChI=1S/C22H23ClN4O7/c23-14-4-1-3-13(11-14)20(32)25-16-7-8-18(29)26-10-2-5-17(27(26)22(16)34)21(33)24-15(12-28)6-9-19(30)31/h1-4,10-12,15-17H,5-9H2,(H,24,33)(H,25,32)(H,30,31)/t15-,16-,17-/m0/s1
• InChIKey: JTCOEQZLDGJYJN-ULQDDVLXSA-N
• XLogP: 0.64
• TPSA: 153.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	490.90
LogP ≤ 5	0.64
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (4S)-4-[[(4S,7S)-7-[(3-chlorobenzoyl)amino]-6,10-dioxo-4,7,8,9-tetrahydro-3H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-5-oxopentanoic acid (CID 163691225) is (4S)-4-[[(4S,7S)-7-[(3-chlorobenzoyl)amino]-6,10-dioxo-4,7,8,9-tetrahydro-3H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-5-oxopentanoic acid.

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

The canonical SMILES for (4S)-4-[[(4S,7S)-7-[(3-chlorobenzoyl)amino]-6,10-dioxo-4,7,8,9-tetrahydro-3H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-5-oxopentanoic acid is O=C[C@H](CCC(=O)O)NC(=O)[C@@H]1CC=CN2C(=O)CC[C@H](NC(=O)c3cccc(Cl)c3)C(=O)N12.

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

The InChIKey is JTCOEQZLDGJYJN-ULQDDVLXSA-N. The full InChI is InChI=1S/C22H23ClN4O7/c23-14-4-1-3-13(11-14)20(32)25-16-7-8-18(29)26-10-2-5-17(27(26)22(16)34)21(33)24-15(12-28)6-9-19(30)31/h1-4,10-12,15-17H,5-9H2,(H,24,33)(H,25,32)(H,30,31)/t15-,16-,17-/m0/s1.

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

(4S)-4-[[(4S,7S)-7-[(3-chlorobenzoyl)amino]-6,10-dioxo-4,7,8,9-tetrahydro-3H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-5-oxopentanoic acid has a molecular weight of 490.90 g/mol, XLogP of 0.64, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-[[(4S,7S)-7-[(3-chlorobenzoyl)amino]-6,10-dioxo-4,7,8,9-tetrahydro-3H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 163691225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).