3-[[2-[1-acetyl-3-(benzenesulfonamido)-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]acetyl]amino]-4-oxobutanoic acid

C23H24N4O8S — CID 22954730

About 3-[[2-[1-acetyl-3-(benzenesulfonamido)-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]acetyl]amino]-4-oxobutanoic acid

3-[[2-[1-acetyl-3-(benzenesulfonamido)-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]acetyl]amino]-4-oxobutanoic acid (PubChem CID 22954730) has the molecular formula C23H24N4O8S and a molecular weight of 516.53 g/mol. Its IUPAC name is 3-[[2-[1-acetyl-3-(benzenesulfonamido)-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]acetyl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 3-[[2-[1-acetyl-3-(benzenesulfonamido)-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]acetyl]amino]-4-oxobutanoic acid
• PubChem CID: 22954730
• Molecular Formula: C23H24N4O8S
• Molecular Weight: 516.53 g/mol
• Exact Mass: 516.13
• IUPAC Name: 3-[[2-[1-acetyl-3-(benzenesulfonamido)-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]acetyl]amino]-4-oxobutanoic acid
• SMILES: CC(=O)N1CC(NS(=O)(=O)c2ccccc2)C(=O)N(CC(=O)NC(C=O)CC(=O)O)c2ccccc21
• InChI: InChI=1S/C23H24N4O8S/c1-15(29)26-12-18(25-36(34,35)17-7-3-2-4-8-17)23(33)27(20-10-6-5-9-19(20)26)13-21(30)24-16(14-28)11-22(31)32/h2-10,14,16,18,25H,11-13H2,1H3,(H,24,30)(H,31,32)
• InChIKey: DJKZZWSIBGGSDP-UHFFFAOYSA-N
• XLogP: -0.11
• TPSA: 170.26 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.53
LogP ≤ 5	-0.11
H-Bond Donors ≤ 5	3
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 3-[[2-[1-acetyl-3-(benzenesulfonamido)-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]acetyl]amino]-4-oxobutanoic acid?

The IUPAC name of 3-[[2-[1-acetyl-3-(benzenesulfonamido)-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]acetyl]amino]-4-oxobutanoic acid (CID 22954730) is 3-[[2-[1-acetyl-3-(benzenesulfonamido)-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]acetyl]amino]-4-oxobutanoic acid.

What is the SMILES notation for 3-[[2-[1-acetyl-3-(benzenesulfonamido)-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]acetyl]amino]-4-oxobutanoic acid?

The canonical SMILES for 3-[[2-[1-acetyl-3-(benzenesulfonamido)-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]acetyl]amino]-4-oxobutanoic acid is CC(=O)N1CC(NS(=O)(=O)c2ccccc2)C(=O)N(CC(=O)NC(C=O)CC(=O)O)c2ccccc21.

What is the InChIKey of 3-[[2-[1-acetyl-3-(benzenesulfonamido)-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]acetyl]amino]-4-oxobutanoic acid?

The InChIKey is DJKZZWSIBGGSDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O8S/c1-15(29)26-12-18(25-36(34,35)17-7-3-2-4-8-17)23(33)27(20-10-6-5-9-19(20)26)13-21(30)24-16(14-28)11-22(31)32/h2-10,14,16,18,25H,11-13H2,1H3,(H,24,30)(H,31,32).

What are the key properties of 3-[[2-[1-acetyl-3-(benzenesulfonamido)-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]acetyl]amino]-4-oxobutanoic acid?

3-[[2-[1-acetyl-3-(benzenesulfonamido)-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]acetyl]amino]-4-oxobutanoic acid has a molecular weight of 516.53 g/mol, XLogP of -0.11, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-[1-acetyl-3-(benzenesulfonamido)-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]acetyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 22954730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).