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

C25H27N5O7 — CID 59961042

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

(3S)-3-[[(4S,7S)-6,10-dioxo-7-[(2-quinolin-3-ylacetyl)amino]-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxobutanoic acid (PubChem CID 59961042) has the molecular formula C25H27N5O7 and a molecular weight of 509.52 g/mol. Its IUPAC name is (3S)-3-[[(4S,7S)-6,10-dioxo-7-[(2-quinolin-3-ylacetyl)amino]-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: (3S)-3-[[(4S,7S)-6,10-dioxo-7-[(2-quinolin-3-ylacetyl)amino]-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxobutanoic acid
• PubChem CID: 59961042
• Molecular Formula: C25H27N5O7
• Molecular Weight: 509.52 g/mol
• Exact Mass: 509.19
• IUPAC Name: (3S)-3-[[(4S,7S)-6,10-dioxo-7-[(2-quinolin-3-ylacetyl)amino]-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxobutanoic acid
• SMILES: O=C[C@H](CC(=O)O)NC(=O)[C@@H]1CCCN2C(=O)CC[C@H](NC(=O)Cc3cnc4ccccc4c3)C(=O)N12
• InChI: InChI=1S/C25H27N5O7/c31-14-17(12-23(34)35)27-24(36)20-6-3-9-29-22(33)8-7-19(25(37)30(20)29)28-21(32)11-15-10-16-4-1-2-5-18(16)26-13-15/h1-2,4-5,10,13-14,17,19-20H,3,6-9,11-12H2,(H,27,36)(H,28,32)(H,34,35)/t17-,19-,20-/m0/s1
• InChIKey: DSEKPUYIFFAMNJ-IHPCNDPISA-N
• XLogP: -0.05
• TPSA: 166.08 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.52
LogP ≤ 5	-0.05
H-Bond Donors ≤ 5	3
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)-6,10-dioxo-7-[(2-quinolin-3-ylacetyl)amino]-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxobutanoic acid?

The IUPAC name of (3S)-3-[[(4S,7S)-6,10-dioxo-7-[(2-quinolin-3-ylacetyl)amino]-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxobutanoic acid (CID 59961042) is (3S)-3-[[(4S,7S)-6,10-dioxo-7-[(2-quinolin-3-ylacetyl)amino]-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxobutanoic acid.

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

The canonical SMILES for (3S)-3-[[(4S,7S)-6,10-dioxo-7-[(2-quinolin-3-ylacetyl)amino]-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxobutanoic acid is O=C[C@H](CC(=O)O)NC(=O)[C@@H]1CCCN2C(=O)CC[C@H](NC(=O)Cc3cnc4ccccc4c3)C(=O)N12.

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

The InChIKey is DSEKPUYIFFAMNJ-IHPCNDPISA-N. The full InChI is InChI=1S/C25H27N5O7/c31-14-17(12-23(34)35)27-24(36)20-6-3-9-29-22(33)8-7-19(25(37)30(20)29)28-21(32)11-15-10-16-4-1-2-5-18(16)26-13-15/h1-2,4-5,10,13-14,17,19-20H,3,6-9,11-12H2,(H,27,36)(H,28,32)(H,34,35)/t17-,19-,20-/m0/s1.

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

(3S)-3-[[(4S,7S)-6,10-dioxo-7-[(2-quinolin-3-ylacetyl)amino]-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxobutanoic acid has a molecular weight of 509.52 g/mol, XLogP of -0.05, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[[(4S,7S)-6,10-dioxo-7-[(2-quinolin-3-ylacetyl)amino]-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 59961042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).