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

C29H35Cl2NO5S — CID 89481709

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

2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(2S)-4-cyclobutylsulfonylbutan-2-yl]-3-ethyl-2-oxopiperidin-3-yl]acetic acid (PubChem CID 89481709) has the molecular formula C29H35Cl2NO5S and a molecular weight of 580.57 g/mol. Its IUPAC name is 2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(2S)-4-cyclobutylsulfonylbutan-2-yl]-3-ethyl-2-oxopiperidin-3-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(2S)-4-cyclobutylsulfonylbutan-2-yl]-3-ethyl-2-oxopiperidin-3-yl]acetic acid
• PubChem CID: 89481709
• Molecular Formula: C29H35Cl2NO5S
• Molecular Weight: 580.57 g/mol
• Exact Mass: 579.16
• IUPAC Name: 2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(2S)-4-cyclobutylsulfonylbutan-2-yl]-3-ethyl-2-oxopiperidin-3-yl]acetic acid
• SMILES: CC[C@]1(CC(=O)O)C[C@H](c2cccc(Cl)c2)[C@@H](c2ccc(Cl)cc2)N([C@@H](C)CCS(=O)(=O)C2CCC2)C1=O
• InChI: InChI=1S/C29H35Cl2NO5S/c1-3-29(18-26(33)34)17-25(21-6-4-7-23(31)16-21)27(20-10-12-22(30)13-11-20)32(28(29)35)19(2)14-15-38(36,37)24-8-5-9-24/h4,6-7,10-13,16,19,24-25,27H,3,5,8-9,14-15,17-18H2,1-2H3,(H,33,34)/t19-,25+,27+,29+/m0/s1
• InChIKey: CRGDOALLPDIGDG-NAVWYCAUSA-N
• XLogP: 6.67
• TPSA: 91.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.57
LogP ≤ 5	6.67
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-[(2S)-4-cyclobutylsulfonylbutan-2-yl]-3-ethyl-2-oxopiperidin-3-yl]acetic acid?

The IUPAC name of 2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(2S)-4-cyclobutylsulfonylbutan-2-yl]-3-ethyl-2-oxopiperidin-3-yl]acetic acid (CID 89481709) is 2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(2S)-4-cyclobutylsulfonylbutan-2-yl]-3-ethyl-2-oxopiperidin-3-yl]acetic acid.

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

The canonical SMILES for 2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(2S)-4-cyclobutylsulfonylbutan-2-yl]-3-ethyl-2-oxopiperidin-3-yl]acetic acid is CC[C@]1(CC(=O)O)C[C@H](c2cccc(Cl)c2)[C@@H](c2ccc(Cl)cc2)N([C@@H](C)CCS(=O)(=O)C2CCC2)C1=O.

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

The InChIKey is CRGDOALLPDIGDG-NAVWYCAUSA-N. The full InChI is InChI=1S/C29H35Cl2NO5S/c1-3-29(18-26(33)34)17-25(21-6-4-7-23(31)16-21)27(20-10-12-22(30)13-11-20)32(28(29)35)19(2)14-15-38(36,37)24-8-5-9-24/h4,6-7,10-13,16,19,24-25,27H,3,5,8-9,14-15,17-18H2,1-2H3,(H,33,34)/t19-,25+,27+,29+/m0/s1.

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

2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(2S)-4-cyclobutylsulfonylbutan-2-yl]-3-ethyl-2-oxopiperidin-3-yl]acetic acid has a molecular weight of 580.57 g/mol, XLogP of 6.67, 10 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-[(2S)-4-cyclobutylsulfonylbutan-2-yl]-3-ethyl-2-oxopiperidin-3-yl]acetic acid is sourced from PubChem (CID 89481709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).