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

C22H23N5O9 — CID 59947641

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

(3S)-3-[[(4S,7S)-7-[[4-(carboxyamino)benzoyl]amino]-6,10-dioxo-4,7,8,9-tetrahydro-3H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxobutanoic acid (PubChem CID 59947641) has the molecular formula C22H23N5O9 and a molecular weight of 501.45 g/mol. Its IUPAC name is (3S)-3-[[(4S,7S)-7-[[4-(carboxyamino)benzoyl]amino]-6,10-dioxo-4,7,8,9-tetrahydro-3H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: (3S)-3-[[(4S,7S)-7-[[4-(carboxyamino)benzoyl]amino]-6,10-dioxo-4,7,8,9-tetrahydro-3H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxobutanoic acid
• PubChem CID: 59947641
• Molecular Formula: C22H23N5O9
• Molecular Weight: 501.45 g/mol
• Exact Mass: 501.15
• IUPAC Name: (3S)-3-[[(4S,7S)-7-[[4-(carboxyamino)benzoyl]amino]-6,10-dioxo-4,7,8,9-tetrahydro-3H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxobutanoic acid
• SMILES: O=C[C@H](CC(=O)O)NC(=O)[C@@H]1CC=CN2C(=O)CC[C@H](NC(=O)c3ccc(NC(=O)O)cc3)C(=O)N12
• InChI: InChI=1S/C22H23N5O9/c28-11-14(10-18(30)31)23-20(33)16-2-1-9-26-17(29)8-7-15(21(34)27(16)26)25-19(32)12-3-5-13(6-4-12)24-22(35)36/h1,3-6,9,11,14-16,24H,2,7-8,10H2,(H,23,33)(H,25,32)(H,30,31)(H,35,36)/t14-,15-,16-/m0/s1
• InChIKey: JIGQPWJLMAGYDX-JYJNAYRXSA-N
• XLogP: -0.31
• TPSA: 202.52 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.45
LogP ≤ 5	-0.31
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (3S)-3-[[(4S,7S)-7-[[4-(carboxyamino)benzoyl]amino]-6,10-dioxo-4,7,8,9-tetrahydro-3H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxobutanoic acid (CID 59947641) is (3S)-3-[[(4S,7S)-7-[[4-(carboxyamino)benzoyl]amino]-6,10-dioxo-4,7,8,9-tetrahydro-3H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxobutanoic acid.

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

The canonical SMILES for (3S)-3-[[(4S,7S)-7-[[4-(carboxyamino)benzoyl]amino]-6,10-dioxo-4,7,8,9-tetrahydro-3H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxobutanoic acid is O=C[C@H](CC(=O)O)NC(=O)[C@@H]1CC=CN2C(=O)CC[C@H](NC(=O)c3ccc(NC(=O)O)cc3)C(=O)N12.

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

The InChIKey is JIGQPWJLMAGYDX-JYJNAYRXSA-N. The full InChI is InChI=1S/C22H23N5O9/c28-11-14(10-18(30)31)23-20(33)16-2-1-9-26-17(29)8-7-15(21(34)27(16)26)25-19(32)12-3-5-13(6-4-12)24-22(35)36/h1,3-6,9,11,14-16,24H,2,7-8,10H2,(H,23,33)(H,25,32)(H,30,31)(H,35,36)/t14-,15-,16-/m0/s1.

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

(3S)-3-[[(4S,7S)-7-[[4-(carboxyamino)benzoyl]amino]-6,10-dioxo-4,7,8,9-tetrahydro-3H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxobutanoic acid has a molecular weight of 501.45 g/mol, XLogP of -0.31, 8 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[[(4S,7S)-7-[[4-(carboxyamino)benzoyl]amino]-6,10-dioxo-4,7,8,9-tetrahydro-3H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 59947641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).