(3S)-3-[[(10S)-2-[[4-(butanoylamino)benzoyl]amino]-1,5-dioxo-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepine-10-carbonyl]amino]-4-oxobutanoic acid

C24H30N6O8 — CID 59947921

About (3S)-3-[[(10S)-2-[[4-(butanoylamino)benzoyl]amino]-1,5-dioxo-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepine-10-carbonyl]amino]-4-oxobutanoic acid

(3S)-3-[[(10S)-2-[[4-(butanoylamino)benzoyl]amino]-1,5-dioxo-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepine-10-carbonyl]amino]-4-oxobutanoic acid (PubChem CID 59947921) has the molecular formula C24H30N6O8 and a molecular weight of 530.54 g/mol. Its IUPAC name is (3S)-3-[[(10S)-2-[[4-(butanoylamino)benzoyl]amino]-1,5-dioxo-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepine-10-carbonyl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: (3S)-3-[[(10S)-2-[[4-(butanoylamino)benzoyl]amino]-1,5-dioxo-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepine-10-carbonyl]amino]-4-oxobutanoic acid
• PubChem CID: 59947921
• Molecular Formula: C24H30N6O8
• Molecular Weight: 530.54 g/mol
• Exact Mass: 530.21
• IUPAC Name: (3S)-3-[[(10S)-2-[[4-(butanoylamino)benzoyl]amino]-1,5-dioxo-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepine-10-carbonyl]amino]-4-oxobutanoic acid
• SMILES: CCCC(=O)Nc1ccc(C(=O)NN2CCC(=O)N3CCC[C@@H](C(=O)N[C@H](C=O)CC(=O)O)N3C2=O)cc1
• InChI: InChI=1S/C24H30N6O8/c1-2-4-19(32)25-16-8-6-15(7-9-16)22(36)27-28-12-10-20(33)29-11-3-5-18(30(29)24(28)38)23(37)26-17(14-31)13-21(34)35/h6-9,14,17-18H,2-5,10-13H2,1H3,(H,25,32)(H,26,37)(H,27,36)(H,34,35)/t17-,18-/m0/s1
• InChIKey: XYMVNEVWFASDTM-ROUUACIJSA-N
• XLogP: 0.26
• TPSA: 185.53 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.54
LogP ≤ 5	0.26
H-Bond Donors ≤ 5	4
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-[[(10S)-2-[[4-(butanoylamino)benzoyl]amino]-1,5-dioxo-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepine-10-carbonyl]amino]-4-oxobutanoic acid?

The IUPAC name of (3S)-3-[[(10S)-2-[[4-(butanoylamino)benzoyl]amino]-1,5-dioxo-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepine-10-carbonyl]amino]-4-oxobutanoic acid (CID 59947921) is (3S)-3-[[(10S)-2-[[4-(butanoylamino)benzoyl]amino]-1,5-dioxo-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepine-10-carbonyl]amino]-4-oxobutanoic acid.

What is the SMILES notation for (3S)-3-[[(10S)-2-[[4-(butanoylamino)benzoyl]amino]-1,5-dioxo-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepine-10-carbonyl]amino]-4-oxobutanoic acid?

The canonical SMILES for (3S)-3-[[(10S)-2-[[4-(butanoylamino)benzoyl]amino]-1,5-dioxo-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepine-10-carbonyl]amino]-4-oxobutanoic acid is CCCC(=O)Nc1ccc(C(=O)NN2CCC(=O)N3CCC[C@@H](C(=O)N[C@H](C=O)CC(=O)O)N3C2=O)cc1.

What is the InChIKey of (3S)-3-[[(10S)-2-[[4-(butanoylamino)benzoyl]amino]-1,5-dioxo-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepine-10-carbonyl]amino]-4-oxobutanoic acid?

The InChIKey is XYMVNEVWFASDTM-ROUUACIJSA-N. The full InChI is InChI=1S/C24H30N6O8/c1-2-4-19(32)25-16-8-6-15(7-9-16)22(36)27-28-12-10-20(33)29-11-3-5-18(30(29)24(28)38)23(37)26-17(14-31)13-21(34)35/h6-9,14,17-18H,2-5,10-13H2,1H3,(H,25,32)(H,26,37)(H,27,36)(H,34,35)/t17-,18-/m0/s1.

What are the key properties of (3S)-3-[[(10S)-2-[[4-(butanoylamino)benzoyl]amino]-1,5-dioxo-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepine-10-carbonyl]amino]-4-oxobutanoic acid?

(3S)-3-[[(10S)-2-[[4-(butanoylamino)benzoyl]amino]-1,5-dioxo-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepine-10-carbonyl]amino]-4-oxobutanoic acid has a molecular weight of 530.54 g/mol, XLogP of 0.26, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[[(10S)-2-[[4-(butanoylamino)benzoyl]amino]-1,5-dioxo-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepine-10-carbonyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 59947921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).