(2S)-3-(3-benzylimidazol-4-yl)-2-[[1-[(E)-3-(2,3-dichloro-4-methylsulfanylphenyl)prop-2-enoyl]piperidine-4-carbonyl]amino]propanoic acid

C29H30Cl2N4O4S — CID 70338525

About (2S)-3-(3-benzylimidazol-4-yl)-2-[[1-[(E)-3-(2,3-dichloro-4-methylsulfanylphenyl)prop-2-enoyl]piperidine-4-carbonyl]amino]propanoic acid

(2S)-3-(3-benzylimidazol-4-yl)-2-[[1-[(E)-3-(2,3-dichloro-4-methylsulfanylphenyl)prop-2-enoyl]piperidine-4-carbonyl]amino]propanoic acid (PubChem CID 70338525) has the molecular formula C29H30Cl2N4O4S and a molecular weight of 601.56 g/mol. Its IUPAC name is (2S)-3-(3-benzylimidazol-4-yl)-2-[[1-[(E)-3-(2,3-dichloro-4-methylsulfanylphenyl)prop-2-enoyl]piperidine-4-carbonyl]amino]propanoic acid.

Molecular Properties

• Compound Name: (2S)-3-(3-benzylimidazol-4-yl)-2-[[1-[(E)-3-(2,3-dichloro-4-methylsulfanylphenyl)prop-2-enoyl]piperidine-4-carbonyl]amino]propanoic acid
• PubChem CID: 70338525
• Molecular Formula: C29H30Cl2N4O4S
• Molecular Weight: 601.56 g/mol
• Exact Mass: 600.14
• IUPAC Name: (2S)-3-(3-benzylimidazol-4-yl)-2-[[1-[(E)-3-(2,3-dichloro-4-methylsulfanylphenyl)prop-2-enoyl]piperidine-4-carbonyl]amino]propanoic acid
• SMILES: CSc1ccc(/C=C/C(=O)N2CCC(C(=O)N[C@@H](Cc3cncn3Cc3ccccc3)C(=O)O)CC2)c(Cl)c1Cl
• InChI: InChI=1S/C29H30Cl2N4O4S/c1-40-24-9-7-20(26(30)27(24)31)8-10-25(36)34-13-11-21(12-14-34)28(37)33-23(29(38)39)15-22-16-32-18-35(22)17-19-5-3-2-4-6-19/h2-10,16,18,21,23H,11-15,17H2,1H3,(H,33,37)(H,38,39)/b10-8+/t23-/m0/s1
• InChIKey: ACAWZUJVEYZHPF-LBQODKDLSA-N
• XLogP: 5.02
• TPSA: 104.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.56
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(3-benzylimidazol-4-yl)-2-[[1-[(E)-3-(2,3-dichloro-4-methylsulfanylphenyl)prop-2-enoyl]piperidine-4-carbonyl]amino]propanoic acid?

The IUPAC name of (2S)-3-(3-benzylimidazol-4-yl)-2-[[1-[(E)-3-(2,3-dichloro-4-methylsulfanylphenyl)prop-2-enoyl]piperidine-4-carbonyl]amino]propanoic acid (CID 70338525) is (2S)-3-(3-benzylimidazol-4-yl)-2-[[1-[(E)-3-(2,3-dichloro-4-methylsulfanylphenyl)prop-2-enoyl]piperidine-4-carbonyl]amino]propanoic acid.

What is the SMILES notation for (2S)-3-(3-benzylimidazol-4-yl)-2-[[1-[(E)-3-(2,3-dichloro-4-methylsulfanylphenyl)prop-2-enoyl]piperidine-4-carbonyl]amino]propanoic acid?

The canonical SMILES for (2S)-3-(3-benzylimidazol-4-yl)-2-[[1-[(E)-3-(2,3-dichloro-4-methylsulfanylphenyl)prop-2-enoyl]piperidine-4-carbonyl]amino]propanoic acid is CSc1ccc(/C=C/C(=O)N2CCC(C(=O)N[C@@H](Cc3cncn3Cc3ccccc3)C(=O)O)CC2)c(Cl)c1Cl.

What is the InChIKey of (2S)-3-(3-benzylimidazol-4-yl)-2-[[1-[(E)-3-(2,3-dichloro-4-methylsulfanylphenyl)prop-2-enoyl]piperidine-4-carbonyl]amino]propanoic acid?

The InChIKey is ACAWZUJVEYZHPF-LBQODKDLSA-N. The full InChI is InChI=1S/C29H30Cl2N4O4S/c1-40-24-9-7-20(26(30)27(24)31)8-10-25(36)34-13-11-21(12-14-34)28(37)33-23(29(38)39)15-22-16-32-18-35(22)17-19-5-3-2-4-6-19/h2-10,16,18,21,23H,11-15,17H2,1H3,(H,33,37)(H,38,39)/b10-8+/t23-/m0/s1.

What are the key properties of (2S)-3-(3-benzylimidazol-4-yl)-2-[[1-[(E)-3-(2,3-dichloro-4-methylsulfanylphenyl)prop-2-enoyl]piperidine-4-carbonyl]amino]propanoic acid?

(2S)-3-(3-benzylimidazol-4-yl)-2-[[1-[(E)-3-(2,3-dichloro-4-methylsulfanylphenyl)prop-2-enoyl]piperidine-4-carbonyl]amino]propanoic acid has a molecular weight of 601.56 g/mol, XLogP of 5.02, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-(3-benzylimidazol-4-yl)-2-[[1-[(E)-3-(2,3-dichloro-4-methylsulfanylphenyl)prop-2-enoyl]piperidine-4-carbonyl]amino]propanoic acid is sourced from PubChem (CID 70338525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).