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

C23H25N5O9 — CID 91092855

About (3S)-3-[[(10S)-2-[3-(1,3-benzodioxol-5-yl)prop-2-enoylamino]-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-[3-(1,3-benzodioxol-5-yl)prop-2-enoylamino]-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 91092855) has the molecular formula C23H25N5O9 and a molecular weight of 515.48 g/mol. Its IUPAC name is (3S)-3-[[(10S)-2-[3-(1,3-benzodioxol-5-yl)prop-2-enoylamino]-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-[3-(1,3-benzodioxol-5-yl)prop-2-enoylamino]-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: 91092855
• Molecular Formula: C23H25N5O9
• Molecular Weight: 515.48 g/mol
• Exact Mass: 515.17
• IUPAC Name: (3S)-3-[[(10S)-2-[3-(1,3-benzodioxol-5-yl)prop-2-enoylamino]-1,5-dioxo-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepine-10-carbonyl]amino]-4-oxobutanoic acid
• SMILES: O=C[C@H](CC(=O)O)NC(=O)[C@@H]1CCCN2C(=O)CCN(NC(=O)C=Cc3ccc4c(c3)OCO4)C(=O)N12
• InChI: InChI=1S/C23H25N5O9/c29-12-15(11-21(32)33)24-22(34)16-2-1-8-27-20(31)7-9-26(23(35)28(16)27)25-19(30)6-4-14-3-5-17-18(10-14)37-13-36-17/h3-6,10,12,15-16H,1-2,7-9,11,13H2,(H,24,34)(H,25,30)(H,32,33)/t15-,16-/m0/s1
• InChIKey: BPFQNWKQZPONQL-HOTGVXAUSA-N
• XLogP: -0.35
• TPSA: 174.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.48
LogP ≤ 5	-0.35
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[(10S)-2-[3-(1,3-benzodioxol-5-yl)prop-2-enoylamino]-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-[3-(1,3-benzodioxol-5-yl)prop-2-enoylamino]-1,5-dioxo-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepine-10-carbonyl]amino]-4-oxobutanoic acid (CID 91092855) is (3S)-3-[[(10S)-2-[3-(1,3-benzodioxol-5-yl)prop-2-enoylamino]-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-[3-(1,3-benzodioxol-5-yl)prop-2-enoylamino]-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-[3-(1,3-benzodioxol-5-yl)prop-2-enoylamino]-1,5-dioxo-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepine-10-carbonyl]amino]-4-oxobutanoic acid is O=C[C@H](CC(=O)O)NC(=O)[C@@H]1CCCN2C(=O)CCN(NC(=O)C=Cc3ccc4c(c3)OCO4)C(=O)N12.

What is the InChIKey of (3S)-3-[[(10S)-2-[3-(1,3-benzodioxol-5-yl)prop-2-enoylamino]-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 BPFQNWKQZPONQL-HOTGVXAUSA-N. The full InChI is InChI=1S/C23H25N5O9/c29-12-15(11-21(32)33)24-22(34)16-2-1-8-27-20(31)7-9-26(23(35)28(16)27)25-19(30)6-4-14-3-5-17-18(10-14)37-13-36-17/h3-6,10,12,15-16H,1-2,7-9,11,13H2,(H,24,34)(H,25,30)(H,32,33)/t15-,16-/m0/s1.

What are the key properties of (3S)-3-[[(10S)-2-[3-(1,3-benzodioxol-5-yl)prop-2-enoylamino]-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-[3-(1,3-benzodioxol-5-yl)prop-2-enoylamino]-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 515.48 g/mol, XLogP of -0.35, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[[(10S)-2-[3-(1,3-benzodioxol-5-yl)prop-2-enoylamino]-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 91092855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).