4-[[2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-[(4-ethylphenyl)methyl]amino]acetyl]amino]benzoic acid

C28H25ClN6O4 — CID 166633140

About 4-[[2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-[(4-ethylphenyl)methyl]amino]acetyl]amino]benzoic acid

4-[[2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-[(4-ethylphenyl)methyl]amino]acetyl]amino]benzoic acid (PubChem CID 166633140) has the molecular formula C28H25ClN6O4 and a molecular weight of 545.00 g/mol. Its IUPAC name is 4-[[2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-[(4-ethylphenyl)methyl]amino]acetyl]amino]benzoic acid.

Molecular Properties

• Compound Name: 4-[[2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-[(4-ethylphenyl)methyl]amino]acetyl]amino]benzoic acid
• PubChem CID: 166633140
• Molecular Formula: C28H25ClN6O4
• Molecular Weight: 545.00 g/mol
• Exact Mass: 544.16
• IUPAC Name: 4-[[2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-[(4-ethylphenyl)methyl]amino]acetyl]amino]benzoic acid
• SMILES: CCc1ccc(CN(CC(=O)Nc2ccc(C(=O)O)cc2)C(=O)/C=C/c2cc(Cl)ccc2-n2cnnn2)cc1
• InChI: InChI=1S/C28H25ClN6O4/c1-2-19-3-5-20(6-4-19)16-34(17-26(36)31-24-11-7-21(8-12-24)28(38)39)27(37)14-9-22-15-23(29)10-13-25(22)35-18-30-32-33-35/h3-15,18H,2,16-17H2,1H3,(H,31,36)(H,38,39)/b14-9+
• InChIKey: OTGSOKFZQBOGJG-NTEUORMPSA-N
• XLogP: 4.26
• TPSA: 130.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.00
LogP ≤ 5	4.26
H-Bond Donors ≤ 5	2
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-[[2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-[(4-ethylphenyl)methyl]amino]acetyl]amino]benzoic acid?

The IUPAC name of 4-[[2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-[(4-ethylphenyl)methyl]amino]acetyl]amino]benzoic acid (CID 166633140) is 4-[[2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-[(4-ethylphenyl)methyl]amino]acetyl]amino]benzoic acid.

What is the SMILES notation for 4-[[2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-[(4-ethylphenyl)methyl]amino]acetyl]amino]benzoic acid?

The canonical SMILES for 4-[[2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-[(4-ethylphenyl)methyl]amino]acetyl]amino]benzoic acid is CCc1ccc(CN(CC(=O)Nc2ccc(C(=O)O)cc2)C(=O)/C=C/c2cc(Cl)ccc2-n2cnnn2)cc1.

What is the InChIKey of 4-[[2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-[(4-ethylphenyl)methyl]amino]acetyl]amino]benzoic acid?

The InChIKey is OTGSOKFZQBOGJG-NTEUORMPSA-N. The full InChI is InChI=1S/C28H25ClN6O4/c1-2-19-3-5-20(6-4-19)16-34(17-26(36)31-24-11-7-21(8-12-24)28(38)39)27(37)14-9-22-15-23(29)10-13-25(22)35-18-30-32-33-35/h3-15,18H,2,16-17H2,1H3,(H,31,36)(H,38,39)/b14-9+.

What are the key properties of 4-[[2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-[(4-ethylphenyl)methyl]amino]acetyl]amino]benzoic acid?

4-[[2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-[(4-ethylphenyl)methyl]amino]acetyl]amino]benzoic acid has a molecular weight of 545.00 g/mol, XLogP of 4.26, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-[(4-ethylphenyl)methyl]amino]acetyl]amino]benzoic acid is sourced from PubChem (CID 166633140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).