4-[(2S)-2-amino-3-(4-benzamidophenyl)-2-[[2-[5-chloro-2-(tetrazol-1-yl)anilino]-2-oxoacetyl]amino]propyl]benzoic acid

C32H27ClN8O5 — CID 175509878

About 4-[(2S)-2-amino-3-(4-benzamidophenyl)-2-[[2-[5-chloro-2-(tetrazol-1-yl)anilino]-2-oxoacetyl]amino]propyl]benzoic acid

4-[(2S)-2-amino-3-(4-benzamidophenyl)-2-[[2-[5-chloro-2-(tetrazol-1-yl)anilino]-2-oxoacetyl]amino]propyl]benzoic acid (PubChem CID 175509878) has the molecular formula C32H27ClN8O5 and a molecular weight of 639.07 g/mol. Its IUPAC name is 4-[(2S)-2-amino-3-(4-benzamidophenyl)-2-[[2-[5-chloro-2-(tetrazol-1-yl)anilino]-2-oxoacetyl]amino]propyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[(2S)-2-amino-3-(4-benzamidophenyl)-2-[[2-[5-chloro-2-(tetrazol-1-yl)anilino]-2-oxoacetyl]amino]propyl]benzoic acid
• PubChem CID: 175509878
• Molecular Formula: C32H27ClN8O5
• Molecular Weight: 639.07 g/mol
• Exact Mass: 638.18
• IUPAC Name: 4-[(2S)-2-amino-3-(4-benzamidophenyl)-2-[[2-[5-chloro-2-(tetrazol-1-yl)anilino]-2-oxoacetyl]amino]propyl]benzoic acid
• SMILES: N[C@@](Cc1ccc(NC(=O)c2ccccc2)cc1)(Cc1ccc(C(=O)O)cc1)NC(=O)C(=O)Nc1cc(Cl)ccc1-n1cnnn1
• InChI: InChI=1S/C32H27ClN8O5/c33-24-12-15-27(41-19-35-39-40-41)26(16-24)37-29(43)30(44)38-32(34,17-20-6-10-23(11-7-20)31(45)46)18-21-8-13-25(14-9-21)36-28(42)22-4-2-1-3-5-22/h1-16,19H,17-18,34H2,(H,36,42)(H,37,43)(H,38,44)(H,45,46)/t32-/m0/s1
• InChIKey: RUKWZHHJIQGHQO-YTTGMZPUSA-N
• XLogP: 3.46
• TPSA: 194.22 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	639.07
LogP ≤ 5	3.46
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-2-amino-3-(4-benzamidophenyl)-2-[[2-[5-chloro-2-(tetrazol-1-yl)anilino]-2-oxoacetyl]amino]propyl]benzoic acid?

The IUPAC name of 4-[(2S)-2-amino-3-(4-benzamidophenyl)-2-[[2-[5-chloro-2-(tetrazol-1-yl)anilino]-2-oxoacetyl]amino]propyl]benzoic acid (CID 175509878) is 4-[(2S)-2-amino-3-(4-benzamidophenyl)-2-[[2-[5-chloro-2-(tetrazol-1-yl)anilino]-2-oxoacetyl]amino]propyl]benzoic acid.

What is the SMILES notation for 4-[(2S)-2-amino-3-(4-benzamidophenyl)-2-[[2-[5-chloro-2-(tetrazol-1-yl)anilino]-2-oxoacetyl]amino]propyl]benzoic acid?

The canonical SMILES for 4-[(2S)-2-amino-3-(4-benzamidophenyl)-2-[[2-[5-chloro-2-(tetrazol-1-yl)anilino]-2-oxoacetyl]amino]propyl]benzoic acid is N[C@@](Cc1ccc(NC(=O)c2ccccc2)cc1)(Cc1ccc(C(=O)O)cc1)NC(=O)C(=O)Nc1cc(Cl)ccc1-n1cnnn1.

What is the InChIKey of 4-[(2S)-2-amino-3-(4-benzamidophenyl)-2-[[2-[5-chloro-2-(tetrazol-1-yl)anilino]-2-oxoacetyl]amino]propyl]benzoic acid?

The InChIKey is RUKWZHHJIQGHQO-YTTGMZPUSA-N. The full InChI is InChI=1S/C32H27ClN8O5/c33-24-12-15-27(41-19-35-39-40-41)26(16-24)37-29(43)30(44)38-32(34,17-20-6-10-23(11-7-20)31(45)46)18-21-8-13-25(14-9-21)36-28(42)22-4-2-1-3-5-22/h1-16,19H,17-18,34H2,(H,36,42)(H,37,43)(H,38,44)(H,45,46)/t32-/m0/s1.

What are the key properties of 4-[(2S)-2-amino-3-(4-benzamidophenyl)-2-[[2-[5-chloro-2-(tetrazol-1-yl)anilino]-2-oxoacetyl]amino]propyl]benzoic acid?

4-[(2S)-2-amino-3-(4-benzamidophenyl)-2-[[2-[5-chloro-2-(tetrazol-1-yl)anilino]-2-oxoacetyl]amino]propyl]benzoic acid has a molecular weight of 639.07 g/mol, XLogP of 3.46, 10 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2S)-2-amino-3-(4-benzamidophenyl)-2-[[2-[5-chloro-2-(tetrazol-1-yl)anilino]-2-oxoacetyl]amino]propyl]benzoic acid is sourced from PubChem (CID 175509878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).