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

C30H38Cl2N2O5S — CID 67999239

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

2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[1-[cyclobutylsulfonyl(ethyl)amino]butan-2-yl]-3-methyl-2-oxopiperidin-3-yl]acetic acid (PubChem CID 67999239) has the molecular formula C30H38Cl2N2O5S and a molecular weight of 609.62 g/mol. Its IUPAC name is 2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[1-[cyclobutylsulfonyl(ethyl)amino]butan-2-yl]-3-methyl-2-oxopiperidin-3-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[1-[cyclobutylsulfonyl(ethyl)amino]butan-2-yl]-3-methyl-2-oxopiperidin-3-yl]acetic acid
• PubChem CID: 67999239
• Molecular Formula: C30H38Cl2N2O5S
• Molecular Weight: 609.62 g/mol
• Exact Mass: 608.19
• IUPAC Name: 2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[1-[cyclobutylsulfonyl(ethyl)amino]butan-2-yl]-3-methyl-2-oxopiperidin-3-yl]acetic acid
• SMILES: CCC(CN(CC)S(=O)(=O)C1CCC1)N1C(=O)[C@@](C)(CC(=O)O)C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1
• InChI: InChI=1S/C30H38Cl2N2O5S/c1-4-24(19-33(5-2)40(38,39)25-10-7-11-25)34-28(20-12-14-22(31)15-13-20)26(21-8-6-9-23(32)16-21)17-30(3,29(34)37)18-27(35)36/h6,8-9,12-16,24-26,28H,4-5,7,10-11,17-19H2,1-3H3,(H,35,36)/t24?,26-,28-,30-/m1/s1
• InChIKey: GKWCQQRBHGVIFO-HWAXQVHDSA-N
• XLogP: 6.51
• TPSA: 94.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	609.62
LogP ≤ 5	6.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[1-[cyclobutylsulfonyl(ethyl)amino]butan-2-yl]-3-methyl-2-oxopiperidin-3-yl]acetic acid (CID 67999239) is 2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[1-[cyclobutylsulfonyl(ethyl)amino]butan-2-yl]-3-methyl-2-oxopiperidin-3-yl]acetic acid.

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

The canonical SMILES for 2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[1-[cyclobutylsulfonyl(ethyl)amino]butan-2-yl]-3-methyl-2-oxopiperidin-3-yl]acetic acid is CCC(CN(CC)S(=O)(=O)C1CCC1)N1C(=O)[C@@](C)(CC(=O)O)C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1.

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

The InChIKey is GKWCQQRBHGVIFO-HWAXQVHDSA-N. The full InChI is InChI=1S/C30H38Cl2N2O5S/c1-4-24(19-33(5-2)40(38,39)25-10-7-11-25)34-28(20-12-14-22(31)15-13-20)26(21-8-6-9-23(32)16-21)17-30(3,29(34)37)18-27(35)36/h6,8-9,12-16,24-26,28H,4-5,7,10-11,17-19H2,1-3H3,(H,35,36)/t24?,26-,28-,30-/m1/s1.

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

2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[1-[cyclobutylsulfonyl(ethyl)amino]butan-2-yl]-3-methyl-2-oxopiperidin-3-yl]acetic acid has a molecular weight of 609.62 g/mol, XLogP of 6.51, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[1-[cyclobutylsulfonyl(ethyl)amino]butan-2-yl]-3-methyl-2-oxopiperidin-3-yl]acetic acid is sourced from PubChem (CID 67999239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).