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

C23H23N5O7 — CID 59947346

About (3S)-3-[[(4S,7S)-7-(1H-indole-2-carbonylamino)-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-(1H-indole-2-carbonylamino)-6,10-dioxo-4,7,8,9-tetrahydro-3H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxobutanoic acid (PubChem CID 59947346) has the molecular formula C23H23N5O7 and a molecular weight of 481.47 g/mol. Its IUPAC name is (3S)-3-[[(4S,7S)-7-(1H-indole-2-carbonylamino)-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-(1H-indole-2-carbonylamino)-6,10-dioxo-4,7,8,9-tetrahydro-3H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxobutanoic acid
• PubChem CID: 59947346
• Molecular Formula: C23H23N5O7
• Molecular Weight: 481.47 g/mol
• Exact Mass: 481.16
• IUPAC Name: (3S)-3-[[(4S,7S)-7-(1H-indole-2-carbonylamino)-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)c3cc4ccccc4[nH]3)C(=O)N12
• InChI: InChI=1S/C23H23N5O7/c29-12-14(11-20(31)32)24-22(34)18-6-3-9-27-19(30)8-7-16(23(35)28(18)27)26-21(33)17-10-13-4-1-2-5-15(13)25-17/h1-5,9-10,12,14,16,18,25H,6-8,11H2,(H,24,34)(H,26,33)(H,31,32)/t14-,16-,18-/m0/s1
• InChIKey: CHWBBVOIQYEGRQ-ZVZYQTTQSA-N
• XLogP: 0.08
• TPSA: 168.98 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	481.47
LogP ≤ 5	0.08
H-Bond Donors ≤ 5	4
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 (3S)-3-[[(4S,7S)-7-(1H-indole-2-carbonylamino)-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-(1H-indole-2-carbonylamino)-6,10-dioxo-4,7,8,9-tetrahydro-3H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxobutanoic acid (CID 59947346) is (3S)-3-[[(4S,7S)-7-(1H-indole-2-carbonylamino)-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-(1H-indole-2-carbonylamino)-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-(1H-indole-2-carbonylamino)-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)c3cc4ccccc4[nH]3)C(=O)N12.

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

The InChIKey is CHWBBVOIQYEGRQ-ZVZYQTTQSA-N. The full InChI is InChI=1S/C23H23N5O7/c29-12-14(11-20(31)32)24-22(34)18-6-3-9-27-19(30)8-7-16(23(35)28(18)27)26-21(33)17-10-13-4-1-2-5-15(13)25-17/h1-5,9-10,12,14,16,18,25H,6-8,11H2,(H,24,34)(H,26,33)(H,31,32)/t14-,16-,18-/m0/s1.

What are the key properties of (3S)-3-[[(4S,7S)-7-(1H-indole-2-carbonylamino)-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-(1H-indole-2-carbonylamino)-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 481.47 g/mol, XLogP of 0.08, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[[(4S,7S)-7-(1H-indole-2-carbonylamino)-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 59947346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).