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

C24H24N4O9 — CID 18465728

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

3-[[2-[1-(2-hydroxyacetyl)-3-[(4-hydroxybenzoyl)amino]-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]acetyl]amino]-4-oxobutanoic acid (PubChem CID 18465728) has the molecular formula C24H24N4O9 and a molecular weight of 512.48 g/mol. Its IUPAC name is 3-[[2-[1-(2-hydroxyacetyl)-3-[(4-hydroxybenzoyl)amino]-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]acetyl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 3-[[2-[1-(2-hydroxyacetyl)-3-[(4-hydroxybenzoyl)amino]-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]acetyl]amino]-4-oxobutanoic acid
• PubChem CID: 18465728
• Molecular Formula: C24H24N4O9
• Molecular Weight: 512.48 g/mol
• Exact Mass: 512.15
• IUPAC Name: 3-[[2-[1-(2-hydroxyacetyl)-3-[(4-hydroxybenzoyl)amino]-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]acetyl]amino]-4-oxobutanoic acid
• SMILES: O=CC(CC(=O)O)NC(=O)CN1C(=O)C(NC(=O)c2ccc(O)cc2)CN(C(=O)CO)c2ccccc21
• InChI: InChI=1S/C24H24N4O9/c29-12-15(9-22(34)35)25-20(32)11-28-19-4-2-1-3-18(19)27(21(33)13-30)10-17(24(28)37)26-23(36)14-5-7-16(31)8-6-14/h1-8,12,15,17,30-31H,9-11,13H2,(H,25,32)(H,26,36)(H,34,35)
• InChIKey: ZFBQLERCVCRVQV-UHFFFAOYSA-N
• XLogP: -0.98
• TPSA: 193.65 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.48
LogP ≤ 5	-0.98
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 3-[[2-[1-(2-hydroxyacetyl)-3-[(4-hydroxybenzoyl)amino]-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]acetyl]amino]-4-oxobutanoic acid (CID 18465728) is 3-[[2-[1-(2-hydroxyacetyl)-3-[(4-hydroxybenzoyl)amino]-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]acetyl]amino]-4-oxobutanoic acid.

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

The canonical SMILES for 3-[[2-[1-(2-hydroxyacetyl)-3-[(4-hydroxybenzoyl)amino]-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]acetyl]amino]-4-oxobutanoic acid is O=CC(CC(=O)O)NC(=O)CN1C(=O)C(NC(=O)c2ccc(O)cc2)CN(C(=O)CO)c2ccccc21.

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

The InChIKey is ZFBQLERCVCRVQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4O9/c29-12-15(9-22(34)35)25-20(32)11-28-19-4-2-1-3-18(19)27(21(33)13-30)10-17(24(28)37)26-23(36)14-5-7-16(31)8-6-14/h1-8,12,15,17,30-31H,9-11,13H2,(H,25,32)(H,26,36)(H,34,35).

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

3-[[2-[1-(2-hydroxyacetyl)-3-[(4-hydroxybenzoyl)amino]-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]acetyl]amino]-4-oxobutanoic acid has a molecular weight of 512.48 g/mol, XLogP of -0.98, 9 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-[1-(2-hydroxyacetyl)-3-[(4-hydroxybenzoyl)amino]-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]acetyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 18465728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).