4-[[1-[2-[[(2S)-1-carboxy-3-oxopropan-2-yl]amino]-2-oxoethyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]sulfamoyl]benzoic acid

C28H24N4O9S — CID 59976337

About 4-[[1-[2-[[(2S)-1-carboxy-3-oxopropan-2-yl]amino]-2-oxoethyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]sulfamoyl]benzoic acid

4-[[1-[2-[[(2S)-1-carboxy-3-oxopropan-2-yl]amino]-2-oxoethyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]sulfamoyl]benzoic acid (PubChem CID 59976337) has the molecular formula C28H24N4O9S and a molecular weight of 592.59 g/mol. Its IUPAC name is 4-[[1-[2-[[(2S)-1-carboxy-3-oxopropan-2-yl]amino]-2-oxoethyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]sulfamoyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[[1-[2-[[(2S)-1-carboxy-3-oxopropan-2-yl]amino]-2-oxoethyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]sulfamoyl]benzoic acid
• PubChem CID: 59976337
• Molecular Formula: C28H24N4O9S
• Molecular Weight: 592.59 g/mol
• Exact Mass: 592.13
• IUPAC Name: 4-[[1-[2-[[(2S)-1-carboxy-3-oxopropan-2-yl]amino]-2-oxoethyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]sulfamoyl]benzoic acid
• SMILES: O=C[C@H](CC(=O)O)NC(=O)CN1C(=O)C(NS(=O)(=O)c2ccc(C(=O)O)cc2)N=C(c2ccccc2)c2ccccc21
• InChI: InChI=1S/C28H24N4O9S/c33-16-19(14-24(35)36)29-23(34)15-32-22-9-5-4-8-21(22)25(17-6-2-1-3-7-17)30-26(27(32)37)31-42(40,41)20-12-10-18(11-13-20)28(38)39/h1-13,16,19,26,31H,14-15H2,(H,29,34)(H,35,36)(H,38,39)/t19-,26?/m0/s1
• InChIKey: GXHDOHUGPBHKKQ-SXMXNQBWSA-N
• XLogP: 1.03
• TPSA: 199.61 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	592.59
LogP ≤ 5	1.03
H-Bond Donors ≤ 5	4
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 4-[[1-[2-[[(2S)-1-carboxy-3-oxopropan-2-yl]amino]-2-oxoethyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]sulfamoyl]benzoic acid?

The IUPAC name of 4-[[1-[2-[[(2S)-1-carboxy-3-oxopropan-2-yl]amino]-2-oxoethyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]sulfamoyl]benzoic acid (CID 59976337) is 4-[[1-[2-[[(2S)-1-carboxy-3-oxopropan-2-yl]amino]-2-oxoethyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]sulfamoyl]benzoic acid.

What is the SMILES notation for 4-[[1-[2-[[(2S)-1-carboxy-3-oxopropan-2-yl]amino]-2-oxoethyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]sulfamoyl]benzoic acid?

The canonical SMILES for 4-[[1-[2-[[(2S)-1-carboxy-3-oxopropan-2-yl]amino]-2-oxoethyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]sulfamoyl]benzoic acid is O=C[C@H](CC(=O)O)NC(=O)CN1C(=O)C(NS(=O)(=O)c2ccc(C(=O)O)cc2)N=C(c2ccccc2)c2ccccc21.

What is the InChIKey of 4-[[1-[2-[[(2S)-1-carboxy-3-oxopropan-2-yl]amino]-2-oxoethyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]sulfamoyl]benzoic acid?

The InChIKey is GXHDOHUGPBHKKQ-SXMXNQBWSA-N. The full InChI is InChI=1S/C28H24N4O9S/c33-16-19(14-24(35)36)29-23(34)15-32-22-9-5-4-8-21(22)25(17-6-2-1-3-7-17)30-26(27(32)37)31-42(40,41)20-12-10-18(11-13-20)28(38)39/h1-13,16,19,26,31H,14-15H2,(H,29,34)(H,35,36)(H,38,39)/t19-,26?/m0/s1.

What are the key properties of 4-[[1-[2-[[(2S)-1-carboxy-3-oxopropan-2-yl]amino]-2-oxoethyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]sulfamoyl]benzoic acid?

4-[[1-[2-[[(2S)-1-carboxy-3-oxopropan-2-yl]amino]-2-oxoethyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]sulfamoyl]benzoic acid has a molecular weight of 592.59 g/mol, XLogP of 1.03, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[1-[2-[[(2S)-1-carboxy-3-oxopropan-2-yl]amino]-2-oxoethyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]sulfamoyl]benzoic acid is sourced from PubChem (CID 59976337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).