(2S)-2-[[4-(4-chlorophenyl)phenyl]sulfonylamino]-5-[[(E)-3-(4H-imidazol-4-yl)prop-2-enoyl]amino]pentanoic acid

C23H23ClN4O5S — CID 59879555

About (2S)-2-[[4-(4-chlorophenyl)phenyl]sulfonylamino]-5-[[(E)-3-(4H-imidazol-4-yl)prop-2-enoyl]amino]pentanoic acid

(2S)-2-[[4-(4-chlorophenyl)phenyl]sulfonylamino]-5-[[(E)-3-(4H-imidazol-4-yl)prop-2-enoyl]amino]pentanoic acid (PubChem CID 59879555) has the molecular formula C23H23ClN4O5S and a molecular weight of 502.98 g/mol. Its IUPAC name is (2S)-2-[[4-(4-chlorophenyl)phenyl]sulfonylamino]-5-[[(E)-3-(4H-imidazol-4-yl)prop-2-enoyl]amino]pentanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[4-(4-chlorophenyl)phenyl]sulfonylamino]-5-[[(E)-3-(4H-imidazol-4-yl)prop-2-enoyl]amino]pentanoic acid
• PubChem CID: 59879555
• Molecular Formula: C23H23ClN4O5S
• Molecular Weight: 502.98 g/mol
• Exact Mass: 502.11
• IUPAC Name: (2S)-2-[[4-(4-chlorophenyl)phenyl]sulfonylamino]-5-[[(E)-3-(4H-imidazol-4-yl)prop-2-enoyl]amino]pentanoic acid
• SMILES: O=C(/C=C/C1C=NC=N1)NCCC[C@H](NS(=O)(=O)c1ccc(-c2ccc(Cl)cc2)cc1)C(=O)O
• InChI: InChI=1S/C23H23ClN4O5S/c24-18-7-3-16(4-8-18)17-5-10-20(11-6-17)34(32,33)28-21(23(30)31)2-1-13-26-22(29)12-9-19-14-25-15-27-19/h3-12,14-15,19,21,28H,1-2,13H2,(H,26,29)(H,30,31)/b12-9+/t19?,21-/m0/s1
• InChIKey: YYYPXLPPIPHMDG-RETJMFIZSA-N
• XLogP: 2.67
• TPSA: 137.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.98
LogP ≤ 5	2.67
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-(4-chlorophenyl)phenyl]sulfonylamino]-5-[[(E)-3-(4H-imidazol-4-yl)prop-2-enoyl]amino]pentanoic acid?

The IUPAC name of (2S)-2-[[4-(4-chlorophenyl)phenyl]sulfonylamino]-5-[[(E)-3-(4H-imidazol-4-yl)prop-2-enoyl]amino]pentanoic acid (CID 59879555) is (2S)-2-[[4-(4-chlorophenyl)phenyl]sulfonylamino]-5-[[(E)-3-(4H-imidazol-4-yl)prop-2-enoyl]amino]pentanoic acid.

What is the SMILES notation for (2S)-2-[[4-(4-chlorophenyl)phenyl]sulfonylamino]-5-[[(E)-3-(4H-imidazol-4-yl)prop-2-enoyl]amino]pentanoic acid?

The canonical SMILES for (2S)-2-[[4-(4-chlorophenyl)phenyl]sulfonylamino]-5-[[(E)-3-(4H-imidazol-4-yl)prop-2-enoyl]amino]pentanoic acid is O=C(/C=C/C1C=NC=N1)NCCC[C@H](NS(=O)(=O)c1ccc(-c2ccc(Cl)cc2)cc1)C(=O)O.

What is the InChIKey of (2S)-2-[[4-(4-chlorophenyl)phenyl]sulfonylamino]-5-[[(E)-3-(4H-imidazol-4-yl)prop-2-enoyl]amino]pentanoic acid?

The InChIKey is YYYPXLPPIPHMDG-RETJMFIZSA-N. The full InChI is InChI=1S/C23H23ClN4O5S/c24-18-7-3-16(4-8-18)17-5-10-20(11-6-17)34(32,33)28-21(23(30)31)2-1-13-26-22(29)12-9-19-14-25-15-27-19/h3-12,14-15,19,21,28H,1-2,13H2,(H,26,29)(H,30,31)/b12-9+/t19?,21-/m0/s1.

What are the key properties of (2S)-2-[[4-(4-chlorophenyl)phenyl]sulfonylamino]-5-[[(E)-3-(4H-imidazol-4-yl)prop-2-enoyl]amino]pentanoic acid?

(2S)-2-[[4-(4-chlorophenyl)phenyl]sulfonylamino]-5-[[(E)-3-(4H-imidazol-4-yl)prop-2-enoyl]amino]pentanoic acid has a molecular weight of 502.98 g/mol, XLogP of 2.67, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[4-(4-chlorophenyl)phenyl]sulfonylamino]-5-[[(E)-3-(4H-imidazol-4-yl)prop-2-enoyl]amino]pentanoic acid is sourced from PubChem (CID 59879555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).