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

C29H38Cl2N2O5S — CID 89481527

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

2-[(3S,5R,6S)-5-(3-chlorophenyl)-6-[(4S)-4-(4-chlorophenyl)-4-[ethyl(propan-2-ylsulfonyl)amino]butan-2-yl]-3-methyl-2-oxopiperidin-3-yl]acetic acid (PubChem CID 89481527) has the molecular formula C29H38Cl2N2O5S and a molecular weight of 597.61 g/mol. Its IUPAC name is 2-[(3S,5R,6S)-5-(3-chlorophenyl)-6-[(4S)-4-(4-chlorophenyl)-4-[ethyl(propan-2-ylsulfonyl)amino]butan-2-yl]-3-methyl-2-oxopiperidin-3-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(3S,5R,6S)-5-(3-chlorophenyl)-6-[(4S)-4-(4-chlorophenyl)-4-[ethyl(propan-2-ylsulfonyl)amino]butan-2-yl]-3-methyl-2-oxopiperidin-3-yl]acetic acid
• PubChem CID: 89481527
• Molecular Formula: C29H38Cl2N2O5S
• Molecular Weight: 597.61 g/mol
• Exact Mass: 596.19
• IUPAC Name: 2-[(3S,5R,6S)-5-(3-chlorophenyl)-6-[(4S)-4-(4-chlorophenyl)-4-[ethyl(propan-2-ylsulfonyl)amino]butan-2-yl]-3-methyl-2-oxopiperidin-3-yl]acetic acid
• SMILES: CCN([C@@H](CC(C)[C@@H]1NC(=O)[C@](C)(CC(=O)O)C[C@@H]1c1cccc(Cl)c1)c1ccc(Cl)cc1)S(=O)(=O)C(C)C
• InChI: InChI=1S/C29H38Cl2N2O5S/c1-6-33(39(37,38)18(2)3)25(20-10-12-22(30)13-11-20)14-19(4)27-24(21-8-7-9-23(31)15-21)16-29(5,17-26(34)35)28(36)32-27/h7-13,15,18-19,24-25,27H,6,14,16-17H2,1-5H3,(H,32,36)(H,34,35)/t19?,24-,25+,27+,29+/m1/s1
• InChIKey: PENSYLJEPUVKFD-CUKZKAQUSA-N
• XLogP: 6.27
• TPSA: 103.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.61
LogP ≤ 5	6.27
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-[(4S)-4-(4-chlorophenyl)-4-[ethyl(propan-2-ylsulfonyl)amino]butan-2-yl]-3-methyl-2-oxopiperidin-3-yl]acetic acid?

The IUPAC name of 2-[(3S,5R,6S)-5-(3-chlorophenyl)-6-[(4S)-4-(4-chlorophenyl)-4-[ethyl(propan-2-ylsulfonyl)amino]butan-2-yl]-3-methyl-2-oxopiperidin-3-yl]acetic acid (CID 89481527) is 2-[(3S,5R,6S)-5-(3-chlorophenyl)-6-[(4S)-4-(4-chlorophenyl)-4-[ethyl(propan-2-ylsulfonyl)amino]butan-2-yl]-3-methyl-2-oxopiperidin-3-yl]acetic acid.

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

The canonical SMILES for 2-[(3S,5R,6S)-5-(3-chlorophenyl)-6-[(4S)-4-(4-chlorophenyl)-4-[ethyl(propan-2-ylsulfonyl)amino]butan-2-yl]-3-methyl-2-oxopiperidin-3-yl]acetic acid is CCN([C@@H](CC(C)[C@@H]1NC(=O)[C@](C)(CC(=O)O)C[C@@H]1c1cccc(Cl)c1)c1ccc(Cl)cc1)S(=O)(=O)C(C)C.

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

The InChIKey is PENSYLJEPUVKFD-CUKZKAQUSA-N. The full InChI is InChI=1S/C29H38Cl2N2O5S/c1-6-33(39(37,38)18(2)3)25(20-10-12-22(30)13-11-20)14-19(4)27-24(21-8-7-9-23(31)15-21)16-29(5,17-26(34)35)28(36)32-27/h7-13,15,18-19,24-25,27H,6,14,16-17H2,1-5H3,(H,32,36)(H,34,35)/t19?,24-,25+,27+,29+/m1/s1.

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

2-[(3S,5R,6S)-5-(3-chlorophenyl)-6-[(4S)-4-(4-chlorophenyl)-4-[ethyl(propan-2-ylsulfonyl)amino]butan-2-yl]-3-methyl-2-oxopiperidin-3-yl]acetic acid has a molecular weight of 597.61 g/mol, XLogP of 6.27, 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-[(4S)-4-(4-chlorophenyl)-4-[ethyl(propan-2-ylsulfonyl)amino]butan-2-yl]-3-methyl-2-oxopiperidin-3-yl]acetic acid is sourced from PubChem (CID 89481527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).