methyl 2-[1-[(2S)-4-benzylsulfanylbutan-2-yl]-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxopiperidin-3-yl]acetate

C32H35Cl2NO3S — CID 89481749

About methyl 2-[1-[(2S)-4-benzylsulfanylbutan-2-yl]-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxopiperidin-3-yl]acetate

methyl 2-[1-[(2S)-4-benzylsulfanylbutan-2-yl]-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxopiperidin-3-yl]acetate (PubChem CID 89481749) has the molecular formula C32H35Cl2NO3S and a molecular weight of 584.61 g/mol. Its IUPAC name is methyl 2-[1-[(2S)-4-benzylsulfanylbutan-2-yl]-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxopiperidin-3-yl]acetate.

Molecular Properties

• Compound Name: methyl 2-[1-[(2S)-4-benzylsulfanylbutan-2-yl]-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxopiperidin-3-yl]acetate
• PubChem CID: 89481749
• Molecular Formula: C32H35Cl2NO3S
• Molecular Weight: 584.61 g/mol
• Exact Mass: 583.17
• IUPAC Name: methyl 2-[1-[(2S)-4-benzylsulfanylbutan-2-yl]-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxopiperidin-3-yl]acetate
• SMILES: COC(=O)CC1(C)CC(c2cccc(Cl)c2)C(c2ccc(Cl)cc2)N([C@@H](C)CCSCc2ccccc2)C1=O
• InChI: InChI=1S/C32H35Cl2NO3S/c1-22(16-17-39-21-23-8-5-4-6-9-23)35-30(24-12-14-26(33)15-13-24)28(25-10-7-11-27(34)18-25)19-32(2,31(35)37)20-29(36)38-3/h4-15,18,22,28,30H,16-17,19-21H2,1-3H3/t22-,28?,30?,32?/m0/s1
• InChIKey: DOZSIXXOPFIKTG-DVRYVFIDSA-N
• XLogP: 8.33
• TPSA: 46.61 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.61
LogP ≤ 5	8.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-[(2S)-4-benzylsulfanylbutan-2-yl]-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxopiperidin-3-yl]acetate?

The IUPAC name of methyl 2-[1-[(2S)-4-benzylsulfanylbutan-2-yl]-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxopiperidin-3-yl]acetate (CID 89481749) is methyl 2-[1-[(2S)-4-benzylsulfanylbutan-2-yl]-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxopiperidin-3-yl]acetate.

What is the SMILES notation for methyl 2-[1-[(2S)-4-benzylsulfanylbutan-2-yl]-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxopiperidin-3-yl]acetate?

The canonical SMILES for methyl 2-[1-[(2S)-4-benzylsulfanylbutan-2-yl]-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxopiperidin-3-yl]acetate is COC(=O)CC1(C)CC(c2cccc(Cl)c2)C(c2ccc(Cl)cc2)N([C@@H](C)CCSCc2ccccc2)C1=O.

What is the InChIKey of methyl 2-[1-[(2S)-4-benzylsulfanylbutan-2-yl]-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxopiperidin-3-yl]acetate?

The InChIKey is DOZSIXXOPFIKTG-DVRYVFIDSA-N. The full InChI is InChI=1S/C32H35Cl2NO3S/c1-22(16-17-39-21-23-8-5-4-6-9-23)35-30(24-12-14-26(33)15-13-24)28(25-10-7-11-27(34)18-25)19-32(2,31(35)37)20-29(36)38-3/h4-15,18,22,28,30H,16-17,19-21H2,1-3H3/t22-,28?,30?,32?/m0/s1.

What are the key properties of methyl 2-[1-[(2S)-4-benzylsulfanylbutan-2-yl]-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxopiperidin-3-yl]acetate?

methyl 2-[1-[(2S)-4-benzylsulfanylbutan-2-yl]-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxopiperidin-3-yl]acetate has a molecular weight of 584.61 g/mol, XLogP of 8.33, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[1-[(2S)-4-benzylsulfanylbutan-2-yl]-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxopiperidin-3-yl]acetate is sourced from PubChem (CID 89481749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).