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

C21H22N4O8 — CID 59947466

IUPAC(3S)-3-[[(4S,7S)-7-[(4-hydroxybenzoyl)amino]-6,10-dioxo-4,7,8,9-tetrahydro-3H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxobutanoic acid
SMILESO=C[C@H](CC(=O)O)NC(=O)[C@@H]1CC=CN2C(=O)CC[C@H](NC(=O)c3ccc(O)cc3)C(=O)N12
InChIInChI=1S/C21H22N4O8/c26-11-13(10-18(29)30)22-20(32)16-2-1-9-24-17(28)8-7-15(21(33)25(16)24)23-19(31)12-3-5-14(27)6-4-12/h1,3-6,9,11,13,15-16,27H,2,7-8,10H2,(H,22,32)(H,23,31)(H,29,30)/t13-,15-,16-/m0/s1
InChIKeyBDXCZAJJYQKGSI-BPUTZDHNSA-N
MW458.43 g/mol
LogP-0.70
Rot. Bonds7

About (3S)-3-[[(4S,7S)-7-[(4-hydroxybenzoyl)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-hydroxybenzoyl)amino]-6,10-dioxo-4,7,8,9-tetrahydro-3H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxobutanoic acid (PubChem CID 59947466) has the molecular formula C21H22N4O8 and a molecular weight of 458.43 g/mol. Its IUPAC name is (3S)-3-[[(4S,7S)-7-[(4-hydroxybenzoyl)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-hydroxybenzoyl)amino]-6,10-dioxo-4,7,8,9-tetrahydro-3H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxobutanoic acid
PubChem CID59947466
Molecular FormulaC21H22N4O8
Molecular Weight458.43 g/mol
Exact Mass458.14
IUPAC Name(3S)-3-[[(4S,7S)-7-[(4-hydroxybenzoyl)amino]-6,10-dioxo-4,7,8,9-tetrahydro-3H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxobutanoic acid
SMILESO=C[C@H](CC(=O)O)NC(=O)[C@@H]1CC=CN2C(=O)CC[C@H](NC(=O)c3ccc(O)cc3)C(=O)N12
InChIInChI=1S/C21H22N4O8/c26-11-13(10-18(29)30)22-20(32)16-2-1-9-24-17(28)8-7-15(21(33)25(16)24)23-19(31)12-3-5-14(27)6-4-12/h1,3-6,9,11,13,15-16,27H,2,7-8,10H2,(H,22,32)(H,23,31)(H,29,30)/t13-,15-,16-/m0/s1
InChIKeyBDXCZAJJYQKGSI-BPUTZDHNSA-N
XLogP-0.70
TPSA173.42 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.43
LogP ≤ 5-0.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[(4S,7S)-7-[(4-hydroxybenzoyl)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-hydroxybenzoyl)amino]-6,10-dioxo-4,7,8,9-tetrahydro-3H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxobutanoic acid (CID 59947466) is (3S)-3-[[(4S,7S)-7-[(4-hydroxybenzoyl)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-hydroxybenzoyl)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-hydroxybenzoyl)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(O)cc3)C(=O)N12.
What is the InChIKey of (3S)-3-[[(4S,7S)-7-[(4-hydroxybenzoyl)amino]-6,10-dioxo-4,7,8,9-tetrahydro-3H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxobutanoic acid?
The InChIKey is BDXCZAJJYQKGSI-BPUTZDHNSA-N. The full InChI is InChI=1S/C21H22N4O8/c26-11-13(10-18(29)30)22-20(32)16-2-1-9-24-17(28)8-7-15(21(33)25(16)24)23-19(31)12-3-5-14(27)6-4-12/h1,3-6,9,11,13,15-16,27H,2,7-8,10H2,(H,22,32)(H,23,31)(H,29,30)/t13-,15-,16-/m0/s1.
What are the key properties of (3S)-3-[[(4S,7S)-7-[(4-hydroxybenzoyl)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-hydroxybenzoyl)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 458.43 g/mol, XLogP of -0.70, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[(4S,7S)-7-[(4-hydroxybenzoyl)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 59947466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).