methyl (2S)-3-[1-[(2-chlorophenyl)methyl]imidazol-4-yl]-2-[[1-[(E)-3-(2,3-dichloro-4-methylsulfanylphenyl)prop-2-enoyl]piperidine-4-carbonyl]amino]propanoate

C30H31Cl3N4O4S — CID 70339232

About methyl (2S)-3-[1-[(2-chlorophenyl)methyl]imidazol-4-yl]-2-[[1-[(E)-3-(2,3-dichloro-4-methylsulfanylphenyl)prop-2-enoyl]piperidine-4-carbonyl]amino]propanoate

methyl (2S)-3-[1-[(2-chlorophenyl)methyl]imidazol-4-yl]-2-[[1-[(E)-3-(2,3-dichloro-4-methylsulfanylphenyl)prop-2-enoyl]piperidine-4-carbonyl]amino]propanoate (PubChem CID 70339232) has the molecular formula C30H31Cl3N4O4S and a molecular weight of 650.03 g/mol. Its IUPAC name is methyl (2S)-3-[1-[(2-chlorophenyl)methyl]imidazol-4-yl]-2-[[1-[(E)-3-(2,3-dichloro-4-methylsulfanylphenyl)prop-2-enoyl]piperidine-4-carbonyl]amino]propanoate.

Molecular Properties

• Compound Name: methyl (2S)-3-[1-[(2-chlorophenyl)methyl]imidazol-4-yl]-2-[[1-[(E)-3-(2,3-dichloro-4-methylsulfanylphenyl)prop-2-enoyl]piperidine-4-carbonyl]amino]propanoate
• PubChem CID: 70339232
• Molecular Formula: C30H31Cl3N4O4S
• Molecular Weight: 650.03 g/mol
• Exact Mass: 648.11
• IUPAC Name: methyl (2S)-3-[1-[(2-chlorophenyl)methyl]imidazol-4-yl]-2-[[1-[(E)-3-(2,3-dichloro-4-methylsulfanylphenyl)prop-2-enoyl]piperidine-4-carbonyl]amino]propanoate
• SMILES: COC(=O)[C@H](Cc1cn(Cc2ccccc2Cl)cn1)NC(=O)C1CCN(C(=O)/C=C/c2ccc(SC)c(Cl)c2Cl)CC1
• InChI: InChI=1S/C30H31Cl3N4O4S/c1-41-30(40)24(15-22-17-36(18-34-22)16-21-5-3-4-6-23(21)31)35-29(39)20-11-13-37(14-12-20)26(38)10-8-19-7-9-25(42-2)28(33)27(19)32/h3-10,17-18,20,24H,11-16H2,1-2H3,(H,35,39)/b10-8+/t24-/m0/s1
• InChIKey: DAMMPIJXDHHYDY-DRBUTMMVSA-N
• XLogP: 5.77
• TPSA: 93.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.03
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	1
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 methyl (2S)-3-[1-[(2-chlorophenyl)methyl]imidazol-4-yl]-2-[[1-[(E)-3-(2,3-dichloro-4-methylsulfanylphenyl)prop-2-enoyl]piperidine-4-carbonyl]amino]propanoate?

The IUPAC name of methyl (2S)-3-[1-[(2-chlorophenyl)methyl]imidazol-4-yl]-2-[[1-[(E)-3-(2,3-dichloro-4-methylsulfanylphenyl)prop-2-enoyl]piperidine-4-carbonyl]amino]propanoate (CID 70339232) is methyl (2S)-3-[1-[(2-chlorophenyl)methyl]imidazol-4-yl]-2-[[1-[(E)-3-(2,3-dichloro-4-methylsulfanylphenyl)prop-2-enoyl]piperidine-4-carbonyl]amino]propanoate.

What is the SMILES notation for methyl (2S)-3-[1-[(2-chlorophenyl)methyl]imidazol-4-yl]-2-[[1-[(E)-3-(2,3-dichloro-4-methylsulfanylphenyl)prop-2-enoyl]piperidine-4-carbonyl]amino]propanoate?

The canonical SMILES for methyl (2S)-3-[1-[(2-chlorophenyl)methyl]imidazol-4-yl]-2-[[1-[(E)-3-(2,3-dichloro-4-methylsulfanylphenyl)prop-2-enoyl]piperidine-4-carbonyl]amino]propanoate is COC(=O)[C@H](Cc1cn(Cc2ccccc2Cl)cn1)NC(=O)C1CCN(C(=O)/C=C/c2ccc(SC)c(Cl)c2Cl)CC1.

What is the InChIKey of methyl (2S)-3-[1-[(2-chlorophenyl)methyl]imidazol-4-yl]-2-[[1-[(E)-3-(2,3-dichloro-4-methylsulfanylphenyl)prop-2-enoyl]piperidine-4-carbonyl]amino]propanoate?

The InChIKey is DAMMPIJXDHHYDY-DRBUTMMVSA-N. The full InChI is InChI=1S/C30H31Cl3N4O4S/c1-41-30(40)24(15-22-17-36(18-34-22)16-21-5-3-4-6-23(21)31)35-29(39)20-11-13-37(14-12-20)26(38)10-8-19-7-9-25(42-2)28(33)27(19)32/h3-10,17-18,20,24H,11-16H2,1-2H3,(H,35,39)/b10-8+/t24-/m0/s1.

What are the key properties of methyl (2S)-3-[1-[(2-chlorophenyl)methyl]imidazol-4-yl]-2-[[1-[(E)-3-(2,3-dichloro-4-methylsulfanylphenyl)prop-2-enoyl]piperidine-4-carbonyl]amino]propanoate?

methyl (2S)-3-[1-[(2-chlorophenyl)methyl]imidazol-4-yl]-2-[[1-[(E)-3-(2,3-dichloro-4-methylsulfanylphenyl)prop-2-enoyl]piperidine-4-carbonyl]amino]propanoate has a molecular weight of 650.03 g/mol, XLogP of 5.77, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-3-[1-[(2-chlorophenyl)methyl]imidazol-4-yl]-2-[[1-[(E)-3-(2,3-dichloro-4-methylsulfanylphenyl)prop-2-enoyl]piperidine-4-carbonyl]amino]propanoate is sourced from PubChem (CID 70339232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).