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

C25H19ClN8O7 — CID 175395691

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

4-[[(2S)-2-[[2-[5-chloro-2-(tetrazol-1-yl)anilino]-2-oxoacetyl]amino]-3-(4-nitrophenyl)propanoyl]amino]benzoic acid (PubChem CID 175395691) has the molecular formula C25H19ClN8O7 and a molecular weight of 578.93 g/mol. Its IUPAC name is 4-[[(2S)-2-[[2-[5-chloro-2-(tetrazol-1-yl)anilino]-2-oxoacetyl]amino]-3-(4-nitrophenyl)propanoyl]amino]benzoic acid.

Molecular Properties

• Compound Name: 4-[[(2S)-2-[[2-[5-chloro-2-(tetrazol-1-yl)anilino]-2-oxoacetyl]amino]-3-(4-nitrophenyl)propanoyl]amino]benzoic acid
• PubChem CID: 175395691
• Molecular Formula: C25H19ClN8O7
• Molecular Weight: 578.93 g/mol
• Exact Mass: 578.11
• IUPAC Name: 4-[[(2S)-2-[[2-[5-chloro-2-(tetrazol-1-yl)anilino]-2-oxoacetyl]amino]-3-(4-nitrophenyl)propanoyl]amino]benzoic acid
• SMILES: O=C(Nc1cc(Cl)ccc1-n1cnnn1)C(=O)N[C@@H](Cc1ccc([N+](=O)[O-])cc1)C(=O)Nc1ccc(C(=O)O)cc1
• InChI: InChI=1S/C25H19ClN8O7/c26-16-5-10-21(33-13-27-31-32-33)19(12-16)29-23(36)24(37)30-20(11-14-1-8-18(9-2-14)34(40)41)22(35)28-17-6-3-15(4-7-17)25(38)39/h1-10,12-13,20H,11H2,(H,28,35)(H,29,36)(H,30,37)(H,38,39)/t20-/m0/s1
• InChIKey: VBUUKLXLMWXUBK-FQEVSTJZSA-N
• XLogP: 2.23
• TPSA: 211.34 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	578.93
LogP ≤ 5	2.23
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 4-[[(2S)-2-[[2-[5-chloro-2-(tetrazol-1-yl)anilino]-2-oxoacetyl]amino]-3-(4-nitrophenyl)propanoyl]amino]benzoic acid (CID 175395691) is 4-[[(2S)-2-[[2-[5-chloro-2-(tetrazol-1-yl)anilino]-2-oxoacetyl]amino]-3-(4-nitrophenyl)propanoyl]amino]benzoic acid.

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

The canonical SMILES for 4-[[(2S)-2-[[2-[5-chloro-2-(tetrazol-1-yl)anilino]-2-oxoacetyl]amino]-3-(4-nitrophenyl)propanoyl]amino]benzoic acid is O=C(Nc1cc(Cl)ccc1-n1cnnn1)C(=O)N[C@@H](Cc1ccc([N+](=O)[O-])cc1)C(=O)Nc1ccc(C(=O)O)cc1.

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

The InChIKey is VBUUKLXLMWXUBK-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H19ClN8O7/c26-16-5-10-21(33-13-27-31-32-33)19(12-16)29-23(36)24(37)30-20(11-14-1-8-18(9-2-14)34(40)41)22(35)28-17-6-3-15(4-7-17)25(38)39/h1-10,12-13,20H,11H2,(H,28,35)(H,29,36)(H,30,37)(H,38,39)/t20-/m0/s1.

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

4-[[(2S)-2-[[2-[5-chloro-2-(tetrazol-1-yl)anilino]-2-oxoacetyl]amino]-3-(4-nitrophenyl)propanoyl]amino]benzoic acid has a molecular weight of 578.93 g/mol, XLogP of 2.23, 9 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(2S)-2-[[2-[5-chloro-2-(tetrazol-1-yl)anilino]-2-oxoacetyl]amino]-3-(4-nitrophenyl)propanoyl]amino]benzoic acid is sourced from PubChem (CID 175395691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).