2-[(3R,5R)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[1-cyclopropyl-2-(methanesulfonamido)ethyl]-3-methyl-2-oxopiperidin-3-yl]acetic acid

C26H30Cl2N2O5S — CID 129153711

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

2-[(3R,5R)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[1-cyclopropyl-2-(methanesulfonamido)ethyl]-3-methyl-2-oxopiperidin-3-yl]acetic acid (PubChem CID 129153711) has the molecular formula C26H30Cl2N2O5S and a molecular weight of 553.51 g/mol. Its IUPAC name is 2-[(3R,5R)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[1-cyclopropyl-2-(methanesulfonamido)ethyl]-3-methyl-2-oxopiperidin-3-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(3R,5R)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[1-cyclopropyl-2-(methanesulfonamido)ethyl]-3-methyl-2-oxopiperidin-3-yl]acetic acid
• PubChem CID: 129153711
• Molecular Formula: C26H30Cl2N2O5S
• Molecular Weight: 553.51 g/mol
• Exact Mass: 552.13
• IUPAC Name: 2-[(3R,5R)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[1-cyclopropyl-2-(methanesulfonamido)ethyl]-3-methyl-2-oxopiperidin-3-yl]acetic acid
• SMILES: C[C@]1(CC(=O)O)C[C@H](c2cccc(Cl)c2)C(c2ccc(Cl)cc2)N(C(CNS(C)(=O)=O)C2CC2)C1=O
• InChI: InChI=1S/C26H30Cl2N2O5S/c1-26(14-23(31)32)13-21(18-4-3-5-20(28)12-18)24(17-8-10-19(27)11-9-17)30(25(26)33)22(16-6-7-16)15-29-36(2,34)35/h3-5,8-12,16,21-22,24,29H,6-7,13-15H2,1-2H3,(H,31,32)/t21-,22?,24?,26-/m1/s1
• InChIKey: RZGSVRMDUXKDNU-VMITXTRHSA-N
• XLogP: 4.86
• TPSA: 103.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.51
LogP ≤ 5	4.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 2-[(3R,5R)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[1-cyclopropyl-2-(methanesulfonamido)ethyl]-3-methyl-2-oxopiperidin-3-yl]acetic acid (CID 129153711) is 2-[(3R,5R)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[1-cyclopropyl-2-(methanesulfonamido)ethyl]-3-methyl-2-oxopiperidin-3-yl]acetic acid.

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

The canonical SMILES for 2-[(3R,5R)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[1-cyclopropyl-2-(methanesulfonamido)ethyl]-3-methyl-2-oxopiperidin-3-yl]acetic acid is C[C@]1(CC(=O)O)C[C@H](c2cccc(Cl)c2)C(c2ccc(Cl)cc2)N(C(CNS(C)(=O)=O)C2CC2)C1=O.

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

The InChIKey is RZGSVRMDUXKDNU-VMITXTRHSA-N. The full InChI is InChI=1S/C26H30Cl2N2O5S/c1-26(14-23(31)32)13-21(18-4-3-5-20(28)12-18)24(17-8-10-19(27)11-9-17)30(25(26)33)22(16-6-7-16)15-29-36(2,34)35/h3-5,8-12,16,21-22,24,29H,6-7,13-15H2,1-2H3,(H,31,32)/t21-,22?,24?,26-/m1/s1.

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

2-[(3R,5R)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[1-cyclopropyl-2-(methanesulfonamido)ethyl]-3-methyl-2-oxopiperidin-3-yl]acetic acid has a molecular weight of 553.51 g/mol, XLogP of 4.86, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3R,5R)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[1-cyclopropyl-2-(methanesulfonamido)ethyl]-3-methyl-2-oxopiperidin-3-yl]acetic acid is sourced from PubChem (CID 129153711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).