2-[[(3R,5R,6S)-1-[(1S)-2-tert-butylsulfonyl-1-cyclopropylethyl]-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxopiperidin-3-yl]methyl]-1,3-thiazole-4-carboxylic acid

C32H36Cl2N2O5S2 — CID 90655397

About 2-[[(3R,5R,6S)-1-[(1S)-2-tert-butylsulfonyl-1-cyclopropylethyl]-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxopiperidin-3-yl]methyl]-1,3-thiazole-4-carboxylic acid

2-[[(3R,5R,6S)-1-[(1S)-2-tert-butylsulfonyl-1-cyclopropylethyl]-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxopiperidin-3-yl]methyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 90655397) has the molecular formula C32H36Cl2N2O5S2 and a molecular weight of 663.69 g/mol. Its IUPAC name is 2-[[(3R,5R,6S)-1-[(1S)-2-tert-butylsulfonyl-1-cyclopropylethyl]-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxopiperidin-3-yl]methyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[(3R,5R,6S)-1-[(1S)-2-tert-butylsulfonyl-1-cyclopropylethyl]-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxopiperidin-3-yl]methyl]-1,3-thiazole-4-carboxylic acid
• PubChem CID: 90655397
• Molecular Formula: C32H36Cl2N2O5S2
• Molecular Weight: 663.69 g/mol
• Exact Mass: 662.14
• IUPAC Name: 2-[[(3R,5R,6S)-1-[(1S)-2-tert-butylsulfonyl-1-cyclopropylethyl]-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxopiperidin-3-yl]methyl]-1,3-thiazole-4-carboxylic acid
• SMILES: CC(C)(C)S(=O)(=O)C[C@H](C1CC1)N1C(=O)[C@@](C)(Cc2nc(C(=O)O)cs2)C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1
• InChI: InChI=1S/C32H36Cl2N2O5S2/c1-31(2,3)43(40,41)18-26(19-8-9-19)36-28(20-10-12-22(33)13-11-20)24(21-6-5-7-23(34)14-21)15-32(4,30(36)39)16-27-35-25(17-42-27)29(37)38/h5-7,10-14,17,19,24,26,28H,8-9,15-16,18H2,1-4H3,(H,37,38)/t24-,26-,28-,32-/m1/s1
• InChIKey: JKNAPKZDFAXRMN-JTQASVMASA-N
• XLogP: 7.45
• TPSA: 104.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	663.69
LogP ≤ 5	7.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[[(3R,5R,6S)-1-[(1S)-2-tert-butylsulfonyl-1-cyclopropylethyl]-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxopiperidin-3-yl]methyl]-1,3-thiazole-4-carboxylic acid?

The IUPAC name of 2-[[(3R,5R,6S)-1-[(1S)-2-tert-butylsulfonyl-1-cyclopropylethyl]-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxopiperidin-3-yl]methyl]-1,3-thiazole-4-carboxylic acid (CID 90655397) is 2-[[(3R,5R,6S)-1-[(1S)-2-tert-butylsulfonyl-1-cyclopropylethyl]-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxopiperidin-3-yl]methyl]-1,3-thiazole-4-carboxylic acid.

What is the SMILES notation for 2-[[(3R,5R,6S)-1-[(1S)-2-tert-butylsulfonyl-1-cyclopropylethyl]-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxopiperidin-3-yl]methyl]-1,3-thiazole-4-carboxylic acid?

The canonical SMILES for 2-[[(3R,5R,6S)-1-[(1S)-2-tert-butylsulfonyl-1-cyclopropylethyl]-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxopiperidin-3-yl]methyl]-1,3-thiazole-4-carboxylic acid is CC(C)(C)S(=O)(=O)C[C@H](C1CC1)N1C(=O)[C@@](C)(Cc2nc(C(=O)O)cs2)C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1.

What is the InChIKey of 2-[[(3R,5R,6S)-1-[(1S)-2-tert-butylsulfonyl-1-cyclopropylethyl]-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxopiperidin-3-yl]methyl]-1,3-thiazole-4-carboxylic acid?

The InChIKey is JKNAPKZDFAXRMN-JTQASVMASA-N. The full InChI is InChI=1S/C32H36Cl2N2O5S2/c1-31(2,3)43(40,41)18-26(19-8-9-19)36-28(20-10-12-22(33)13-11-20)24(21-6-5-7-23(34)14-21)15-32(4,30(36)39)16-27-35-25(17-42-27)29(37)38/h5-7,10-14,17,19,24,26,28H,8-9,15-16,18H2,1-4H3,(H,37,38)/t24-,26-,28-,32-/m1/s1.

What are the key properties of 2-[[(3R,5R,6S)-1-[(1S)-2-tert-butylsulfonyl-1-cyclopropylethyl]-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxopiperidin-3-yl]methyl]-1,3-thiazole-4-carboxylic acid?

2-[[(3R,5R,6S)-1-[(1S)-2-tert-butylsulfonyl-1-cyclopropylethyl]-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxopiperidin-3-yl]methyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 663.69 g/mol, XLogP of 7.45, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(3R,5R,6S)-1-[(1S)-2-tert-butylsulfonyl-1-cyclopropylethyl]-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxopiperidin-3-yl]methyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 90655397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).