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

C27H32Cl2N2O5S — CID 58573811

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

2-[(3S,5R)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(2S)-1-[cyclopropylsulfonyl(methyl)amino]butan-2-yl]-2-oxopiperidin-3-yl]acetic acid (PubChem CID 58573811) has the molecular formula C27H32Cl2N2O5S and a molecular weight of 567.54 g/mol. Its IUPAC name is 2-[(3S,5R)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(2S)-1-[cyclopropylsulfonyl(methyl)amino]butan-2-yl]-2-oxopiperidin-3-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(3S,5R)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(2S)-1-[cyclopropylsulfonyl(methyl)amino]butan-2-yl]-2-oxopiperidin-3-yl]acetic acid
• PubChem CID: 58573811
• Molecular Formula: C27H32Cl2N2O5S
• Molecular Weight: 567.54 g/mol
• Exact Mass: 566.14
• IUPAC Name: 2-[(3S,5R)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(2S)-1-[cyclopropylsulfonyl(methyl)amino]butan-2-yl]-2-oxopiperidin-3-yl]acetic acid
• SMILES: CC[C@@H](CN(C)S(=O)(=O)C1CC1)N1C(=O)[C@H](CC(=O)O)C[C@H](c2cccc(Cl)c2)C1c1ccc(Cl)cc1
• InChI: InChI=1S/C27H32Cl2N2O5S/c1-3-22(16-30(2)37(35,36)23-11-12-23)31-26(17-7-9-20(28)10-8-17)24(18-5-4-6-21(29)13-18)14-19(27(31)34)15-25(32)33/h4-10,13,19,22-24,26H,3,11-12,14-16H2,1-2H3,(H,32,33)/t19-,22-,24+,26?/m0/s1
• InChIKey: OABHUDZSIRVONG-OIBQIZJUSA-N
• XLogP: 5.34
• TPSA: 94.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.54
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 2-[(3S,5R)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(2S)-1-[cyclopropylsulfonyl(methyl)amino]butan-2-yl]-2-oxopiperidin-3-yl]acetic acid (CID 58573811) is 2-[(3S,5R)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(2S)-1-[cyclopropylsulfonyl(methyl)amino]butan-2-yl]-2-oxopiperidin-3-yl]acetic acid.

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

The canonical SMILES for 2-[(3S,5R)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(2S)-1-[cyclopropylsulfonyl(methyl)amino]butan-2-yl]-2-oxopiperidin-3-yl]acetic acid is CC[C@@H](CN(C)S(=O)(=O)C1CC1)N1C(=O)[C@H](CC(=O)O)C[C@H](c2cccc(Cl)c2)C1c1ccc(Cl)cc1.

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

The InChIKey is OABHUDZSIRVONG-OIBQIZJUSA-N. The full InChI is InChI=1S/C27H32Cl2N2O5S/c1-3-22(16-30(2)37(35,36)23-11-12-23)31-26(17-7-9-20(28)10-8-17)24(18-5-4-6-21(29)13-18)14-19(27(31)34)15-25(32)33/h4-10,13,19,22-24,26H,3,11-12,14-16H2,1-2H3,(H,32,33)/t19-,22-,24+,26?/m0/s1.

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

2-[(3S,5R)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(2S)-1-[cyclopropylsulfonyl(methyl)amino]butan-2-yl]-2-oxopiperidin-3-yl]acetic acid has a molecular weight of 567.54 g/mol, XLogP of 5.34, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3S,5R)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(2S)-1-[cyclopropylsulfonyl(methyl)amino]butan-2-yl]-2-oxopiperidin-3-yl]acetic acid is sourced from PubChem (CID 58573811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).