2-[(3R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[1-(4-cyclopropylsulfonylpiperazin-1-yl)butan-2-yl]-3-methyl-2-oxopiperidin-3-yl]acetic acid

C31H39Cl2N3O5S — CID 174193058

About 2-[(3R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[1-(4-cyclopropylsulfonylpiperazin-1-yl)butan-2-yl]-3-methyl-2-oxopiperidin-3-yl]acetic acid

2-[(3R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[1-(4-cyclopropylsulfonylpiperazin-1-yl)butan-2-yl]-3-methyl-2-oxopiperidin-3-yl]acetic acid (PubChem CID 174193058) has the molecular formula C31H39Cl2N3O5S and a molecular weight of 636.64 g/mol. Its IUPAC name is 2-[(3R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[1-(4-cyclopropylsulfonylpiperazin-1-yl)butan-2-yl]-3-methyl-2-oxopiperidin-3-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(3R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[1-(4-cyclopropylsulfonylpiperazin-1-yl)butan-2-yl]-3-methyl-2-oxopiperidin-3-yl]acetic acid
• PubChem CID: 174193058
• Molecular Formula: C31H39Cl2N3O5S
• Molecular Weight: 636.64 g/mol
• Exact Mass: 635.20
• IUPAC Name: 2-[(3R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[1-(4-cyclopropylsulfonylpiperazin-1-yl)butan-2-yl]-3-methyl-2-oxopiperidin-3-yl]acetic acid
• SMILES: CCC(CN1CCN(S(=O)(=O)C2CC2)CC1)N1C(=O)[C@@](C)(CC(=O)O)CC(c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1
• InChI: InChI=1S/C31H39Cl2N3O5S/c1-3-25(20-34-13-15-35(16-14-34)42(40,41)26-11-12-26)36-29(21-7-9-23(32)10-8-21)27(22-5-4-6-24(33)17-22)18-31(2,30(36)39)19-28(37)38/h4-10,17,25-27,29H,3,11-16,18-20H2,1-2H3,(H,37,38)/t25?,27?,29-,31-/m1/s1
• InChIKey: UIPNLSUAIFATGC-UELVDLKWSA-N
• XLogP: 5.42
• TPSA: 98.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	636.64
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[(3R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[1-(4-cyclopropylsulfonylpiperazin-1-yl)butan-2-yl]-3-methyl-2-oxopiperidin-3-yl]acetic acid?

The IUPAC name of 2-[(3R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[1-(4-cyclopropylsulfonylpiperazin-1-yl)butan-2-yl]-3-methyl-2-oxopiperidin-3-yl]acetic acid (CID 174193058) is 2-[(3R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[1-(4-cyclopropylsulfonylpiperazin-1-yl)butan-2-yl]-3-methyl-2-oxopiperidin-3-yl]acetic acid.

What is the SMILES notation for 2-[(3R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[1-(4-cyclopropylsulfonylpiperazin-1-yl)butan-2-yl]-3-methyl-2-oxopiperidin-3-yl]acetic acid?

The canonical SMILES for 2-[(3R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[1-(4-cyclopropylsulfonylpiperazin-1-yl)butan-2-yl]-3-methyl-2-oxopiperidin-3-yl]acetic acid is CCC(CN1CCN(S(=O)(=O)C2CC2)CC1)N1C(=O)[C@@](C)(CC(=O)O)CC(c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1.

What is the InChIKey of 2-[(3R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[1-(4-cyclopropylsulfonylpiperazin-1-yl)butan-2-yl]-3-methyl-2-oxopiperidin-3-yl]acetic acid?

The InChIKey is UIPNLSUAIFATGC-UELVDLKWSA-N. The full InChI is InChI=1S/C31H39Cl2N3O5S/c1-3-25(20-34-13-15-35(16-14-34)42(40,41)26-11-12-26)36-29(21-7-9-23(32)10-8-21)27(22-5-4-6-24(33)17-22)18-31(2,30(36)39)19-28(37)38/h4-10,17,25-27,29H,3,11-16,18-20H2,1-2H3,(H,37,38)/t25?,27?,29-,31-/m1/s1.

What are the key properties of 2-[(3R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[1-(4-cyclopropylsulfonylpiperazin-1-yl)butan-2-yl]-3-methyl-2-oxopiperidin-3-yl]acetic acid?

2-[(3R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[1-(4-cyclopropylsulfonylpiperazin-1-yl)butan-2-yl]-3-methyl-2-oxopiperidin-3-yl]acetic acid has a molecular weight of 636.64 g/mol, XLogP of 5.42, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[1-(4-cyclopropylsulfonylpiperazin-1-yl)butan-2-yl]-3-methyl-2-oxopiperidin-3-yl]acetic acid is sourced from PubChem (CID 174193058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).