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

C23H26N4O8 — CID 59947490

IUPAC(3S)-3-[[(4S,7S)-7-[(4-acetylbenzoyl)amino]-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxobutanoic acid
SMILESCC(=O)c1ccc(C(=O)N[C@H]2CCC(=O)N3CCC[C@@H](C(=O)N[C@H](C=O)CC(=O)O)N3C2=O)cc1
InChIInChI=1S/C23H26N4O8/c1-13(29)14-4-6-15(7-5-14)21(33)25-17-8-9-19(30)26-10-2-3-18(27(26)23(17)35)22(34)24-16(12-28)11-20(31)32/h4-7,12,16-18H,2-3,8-11H2,1H3,(H,24,34)(H,25,33)(H,31,32)/t16-,17-,18-/m0/s1
InChIKeyHDEOORWKDHYRBJ-BZSNNMDCSA-N
MW486.48 g/mol
LogP-0.33
Rot. Bonds8

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

(3S)-3-[[(4S,7S)-7-[(4-acetylbenzoyl)amino]-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxobutanoic acid (PubChem CID 59947490) has the molecular formula C23H26N4O8 and a molecular weight of 486.48 g/mol. Its IUPAC name is (3S)-3-[[(4S,7S)-7-[(4-acetylbenzoyl)amino]-6,10-dioxo-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)-7-[(4-acetylbenzoyl)amino]-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxobutanoic acid
PubChem CID59947490
Molecular FormulaC23H26N4O8
Molecular Weight486.48 g/mol
Exact Mass486.18
IUPAC Name(3S)-3-[[(4S,7S)-7-[(4-acetylbenzoyl)amino]-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxobutanoic acid
SMILESCC(=O)c1ccc(C(=O)N[C@H]2CCC(=O)N3CCC[C@@H](C(=O)N[C@H](C=O)CC(=O)O)N3C2=O)cc1
InChIInChI=1S/C23H26N4O8/c1-13(29)14-4-6-15(7-5-14)21(33)25-17-8-9-19(30)26-10-2-3-18(27(26)23(17)35)22(34)24-16(12-28)11-20(31)32/h4-7,12,16-18H,2-3,8-11H2,1H3,(H,24,34)(H,25,33)(H,31,32)/t16-,17-,18-/m0/s1
InChIKeyHDEOORWKDHYRBJ-BZSNNMDCSA-N
XLogP-0.33
TPSA170.26 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.48
LogP ≤ 5-0.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[(4S,7S)-7-[(4-acetylbenzoyl)amino]-6,10-dioxo-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)-7-[(4-acetylbenzoyl)amino]-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxobutanoic acid (CID 59947490) is (3S)-3-[[(4S,7S)-7-[(4-acetylbenzoyl)amino]-6,10-dioxo-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)-7-[(4-acetylbenzoyl)amino]-6,10-dioxo-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)-7-[(4-acetylbenzoyl)amino]-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxobutanoic acid is CC(=O)c1ccc(C(=O)N[C@H]2CCC(=O)N3CCC[C@@H](C(=O)N[C@H](C=O)CC(=O)O)N3C2=O)cc1.
What is the InChIKey of (3S)-3-[[(4S,7S)-7-[(4-acetylbenzoyl)amino]-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxobutanoic acid?
The InChIKey is HDEOORWKDHYRBJ-BZSNNMDCSA-N. The full InChI is InChI=1S/C23H26N4O8/c1-13(29)14-4-6-15(7-5-14)21(33)25-17-8-9-19(30)26-10-2-3-18(27(26)23(17)35)22(34)24-16(12-28)11-20(31)32/h4-7,12,16-18H,2-3,8-11H2,1H3,(H,24,34)(H,25,33)(H,31,32)/t16-,17-,18-/m0/s1.
What are the key properties of (3S)-3-[[(4S,7S)-7-[(4-acetylbenzoyl)amino]-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxobutanoic acid?
(3S)-3-[[(4S,7S)-7-[(4-acetylbenzoyl)amino]-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxobutanoic acid has a molecular weight of 486.48 g/mol, XLogP of -0.33, 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)-7-[(4-acetylbenzoyl)amino]-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 59947490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).