4-[[(2S)-2-[[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-phenylpropanoyl]amino]benzoic acid

C26H20ClFN6O4 — CID 59402220

About 4-[[(2S)-2-[[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-phenylpropanoyl]amino]benzoic acid

4-[[(2S)-2-[[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-phenylpropanoyl]amino]benzoic acid (PubChem CID 59402220) has the molecular formula C26H20ClFN6O4 and a molecular weight of 534.94 g/mol. Its IUPAC name is 4-[[(2S)-2-[[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-phenylpropanoyl]amino]benzoic acid.

Molecular Properties

• Compound Name: 4-[[(2S)-2-[[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-phenylpropanoyl]amino]benzoic acid
• PubChem CID: 59402220
• Molecular Formula: C26H20ClFN6O4
• Molecular Weight: 534.94 g/mol
• Exact Mass: 534.12
• IUPAC Name: 4-[[(2S)-2-[[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-phenylpropanoyl]amino]benzoic acid
• SMILES: O=C(/C=C/c1c(-n2cnnn2)ccc(Cl)c1F)N[C@@H](Cc1ccccc1)C(=O)Nc1ccc(C(=O)O)cc1
• InChI: InChI=1S/C26H20ClFN6O4/c27-20-11-12-22(34-15-29-32-33-34)19(24(20)28)10-13-23(35)31-21(14-16-4-2-1-3-5-16)25(36)30-18-8-6-17(7-9-18)26(37)38/h1-13,15,21H,14H2,(H,30,36)(H,31,35)(H,37,38)/b13-10+/t21-/m0/s1
• InChIKey: FMCXAYDODUGZCO-BGVYSJOJSA-N
• XLogP: 3.53
• TPSA: 139.10 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.94
LogP ≤ 5	3.53
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[(2S)-2-[[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-phenylpropanoyl]amino]benzoic acid?

The IUPAC name of 4-[[(2S)-2-[[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-phenylpropanoyl]amino]benzoic acid (CID 59402220) is 4-[[(2S)-2-[[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-phenylpropanoyl]amino]benzoic acid.

What is the SMILES notation for 4-[[(2S)-2-[[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-phenylpropanoyl]amino]benzoic acid?

The canonical SMILES for 4-[[(2S)-2-[[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-phenylpropanoyl]amino]benzoic acid is O=C(/C=C/c1c(-n2cnnn2)ccc(Cl)c1F)N[C@@H](Cc1ccccc1)C(=O)Nc1ccc(C(=O)O)cc1.

What is the InChIKey of 4-[[(2S)-2-[[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-phenylpropanoyl]amino]benzoic acid?

The InChIKey is FMCXAYDODUGZCO-BGVYSJOJSA-N. The full InChI is InChI=1S/C26H20ClFN6O4/c27-20-11-12-22(34-15-29-32-33-34)19(24(20)28)10-13-23(35)31-21(14-16-4-2-1-3-5-16)25(36)30-18-8-6-17(7-9-18)26(37)38/h1-13,15,21H,14H2,(H,30,36)(H,31,35)(H,37,38)/b13-10+/t21-/m0/s1.

What are the key properties of 4-[[(2S)-2-[[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-phenylpropanoyl]amino]benzoic acid?

4-[[(2S)-2-[[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-phenylpropanoyl]amino]benzoic acid has a molecular weight of 534.94 g/mol, XLogP of 3.53, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(2S)-2-[[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-phenylpropanoyl]amino]benzoic acid is sourced from PubChem (CID 59402220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).