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

C29H35Cl2NO5S — CID 89481606

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

2-[(3S,5R,6S)-5-(3-chlorophenyl)-6-[(1S)-1-(4-chlorophenyl)-1-(cyclopropylmethylsulfonyl)pentan-3-yl]-3-methyl-2-oxopiperidin-3-yl]acetic acid (PubChem CID 89481606) has the molecular formula C29H35Cl2NO5S and a molecular weight of 580.57 g/mol. Its IUPAC name is 2-[(3S,5R,6S)-5-(3-chlorophenyl)-6-[(1S)-1-(4-chlorophenyl)-1-(cyclopropylmethylsulfonyl)pentan-3-yl]-3-methyl-2-oxopiperidin-3-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(3S,5R,6S)-5-(3-chlorophenyl)-6-[(1S)-1-(4-chlorophenyl)-1-(cyclopropylmethylsulfonyl)pentan-3-yl]-3-methyl-2-oxopiperidin-3-yl]acetic acid
• PubChem CID: 89481606
• Molecular Formula: C29H35Cl2NO5S
• Molecular Weight: 580.57 g/mol
• Exact Mass: 579.16
• IUPAC Name: 2-[(3S,5R,6S)-5-(3-chlorophenyl)-6-[(1S)-1-(4-chlorophenyl)-1-(cyclopropylmethylsulfonyl)pentan-3-yl]-3-methyl-2-oxopiperidin-3-yl]acetic acid
• SMILES: CCC(C[C@@H](c1ccc(Cl)cc1)S(=O)(=O)CC1CC1)[C@@H]1NC(=O)[C@](C)(CC(=O)O)C[C@@H]1c1cccc(Cl)c1
• InChI: InChI=1S/C29H35Cl2NO5S/c1-3-19(14-25(20-9-11-22(30)12-10-20)38(36,37)17-18-7-8-18)27-24(21-5-4-6-23(31)13-21)15-29(2,16-26(33)34)28(35)32-27/h4-6,9-13,18-19,24-25,27H,3,7-8,14-17H2,1-2H3,(H,32,35)(H,33,34)/t19?,24-,25+,27+,29+/m1/s1
• InChIKey: TVXWOXPQYAEVGR-CUKZKAQUSA-N
• XLogP: 6.43
• TPSA: 100.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.57
LogP ≤ 5	6.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 2-[(3S,5R,6S)-5-(3-chlorophenyl)-6-[(1S)-1-(4-chlorophenyl)-1-(cyclopropylmethylsulfonyl)pentan-3-yl]-3-methyl-2-oxopiperidin-3-yl]acetic acid (CID 89481606) is 2-[(3S,5R,6S)-5-(3-chlorophenyl)-6-[(1S)-1-(4-chlorophenyl)-1-(cyclopropylmethylsulfonyl)pentan-3-yl]-3-methyl-2-oxopiperidin-3-yl]acetic acid.

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

The canonical SMILES for 2-[(3S,5R,6S)-5-(3-chlorophenyl)-6-[(1S)-1-(4-chlorophenyl)-1-(cyclopropylmethylsulfonyl)pentan-3-yl]-3-methyl-2-oxopiperidin-3-yl]acetic acid is CCC(C[C@@H](c1ccc(Cl)cc1)S(=O)(=O)CC1CC1)[C@@H]1NC(=O)[C@](C)(CC(=O)O)C[C@@H]1c1cccc(Cl)c1.

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

The InChIKey is TVXWOXPQYAEVGR-CUKZKAQUSA-N. The full InChI is InChI=1S/C29H35Cl2NO5S/c1-3-19(14-25(20-9-11-22(30)12-10-20)38(36,37)17-18-7-8-18)27-24(21-5-4-6-23(31)13-21)15-29(2,16-26(33)34)28(35)32-27/h4-6,9-13,18-19,24-25,27H,3,7-8,14-17H2,1-2H3,(H,32,35)(H,33,34)/t19?,24-,25+,27+,29+/m1/s1.

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

2-[(3S,5R,6S)-5-(3-chlorophenyl)-6-[(1S)-1-(4-chlorophenyl)-1-(cyclopropylmethylsulfonyl)pentan-3-yl]-3-methyl-2-oxopiperidin-3-yl]acetic acid has a molecular weight of 580.57 g/mol, XLogP of 6.43, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3S,5R,6S)-5-(3-chlorophenyl)-6-[(1S)-1-(4-chlorophenyl)-1-(cyclopropylmethylsulfonyl)pentan-3-yl]-3-methyl-2-oxopiperidin-3-yl]acetic acid is sourced from PubChem (CID 89481606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).