(2S)-N-[(2R)-3-(4-chlorophenyl)-1-[4-[2-(methanesulfonamido)phenyl]piperidin-1-yl]-1-oxopropan-2-yl]-5-oxopyrrolidine-2-carboxamide

C26H31ClN4O5S — CID 142209428

About (2S)-N-[(2R)-3-(4-chlorophenyl)-1-[4-[2-(methanesulfonamido)phenyl]piperidin-1-yl]-1-oxopropan-2-yl]-5-oxopyrrolidine-2-carboxamide

(2S)-N-[(2R)-3-(4-chlorophenyl)-1-[4-[2-(methanesulfonamido)phenyl]piperidin-1-yl]-1-oxopropan-2-yl]-5-oxopyrrolidine-2-carboxamide (PubChem CID 142209428) has the molecular formula C26H31ClN4O5S and a molecular weight of 547.08 g/mol. Its IUPAC name is (2S)-N-[(2R)-3-(4-chlorophenyl)-1-[4-[2-(methanesulfonamido)phenyl]piperidin-1-yl]-1-oxopropan-2-yl]-5-oxopyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-N-[(2R)-3-(4-chlorophenyl)-1-[4-[2-(methanesulfonamido)phenyl]piperidin-1-yl]-1-oxopropan-2-yl]-5-oxopyrrolidine-2-carboxamide
• PubChem CID: 142209428
• Molecular Formula: C26H31ClN4O5S
• Molecular Weight: 547.08 g/mol
• Exact Mass: 546.17
• IUPAC Name: (2S)-N-[(2R)-3-(4-chlorophenyl)-1-[4-[2-(methanesulfonamido)phenyl]piperidin-1-yl]-1-oxopropan-2-yl]-5-oxopyrrolidine-2-carboxamide
• SMILES: CS(=O)(=O)Nc1ccccc1C1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)[C@@H]2CCC(=O)N2)CC1
• InChI: InChI=1S/C26H31ClN4O5S/c1-37(35,36)30-21-5-3-2-4-20(21)18-12-14-31(15-13-18)26(34)23(16-17-6-8-19(27)9-7-17)29-25(33)22-10-11-24(32)28-22/h2-9,18,22-23,30H,10-16H2,1H3,(H,28,32)(H,29,33)/t22-,23+/m0/s1
• InChIKey: ZMXZIJRPELFHRW-XZOQPEGZSA-N
• XLogP: 2.42
• TPSA: 124.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.08
LogP ≤ 5	2.42
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2R)-3-(4-chlorophenyl)-1-[4-[2-(methanesulfonamido)phenyl]piperidin-1-yl]-1-oxopropan-2-yl]-5-oxopyrrolidine-2-carboxamide?

The IUPAC name of (2S)-N-[(2R)-3-(4-chlorophenyl)-1-[4-[2-(methanesulfonamido)phenyl]piperidin-1-yl]-1-oxopropan-2-yl]-5-oxopyrrolidine-2-carboxamide (CID 142209428) is (2S)-N-[(2R)-3-(4-chlorophenyl)-1-[4-[2-(methanesulfonamido)phenyl]piperidin-1-yl]-1-oxopropan-2-yl]-5-oxopyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-N-[(2R)-3-(4-chlorophenyl)-1-[4-[2-(methanesulfonamido)phenyl]piperidin-1-yl]-1-oxopropan-2-yl]-5-oxopyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-N-[(2R)-3-(4-chlorophenyl)-1-[4-[2-(methanesulfonamido)phenyl]piperidin-1-yl]-1-oxopropan-2-yl]-5-oxopyrrolidine-2-carboxamide is CS(=O)(=O)Nc1ccccc1C1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)[C@@H]2CCC(=O)N2)CC1.

What is the InChIKey of (2S)-N-[(2R)-3-(4-chlorophenyl)-1-[4-[2-(methanesulfonamido)phenyl]piperidin-1-yl]-1-oxopropan-2-yl]-5-oxopyrrolidine-2-carboxamide?

The InChIKey is ZMXZIJRPELFHRW-XZOQPEGZSA-N. The full InChI is InChI=1S/C26H31ClN4O5S/c1-37(35,36)30-21-5-3-2-4-20(21)18-12-14-31(15-13-18)26(34)23(16-17-6-8-19(27)9-7-17)29-25(33)22-10-11-24(32)28-22/h2-9,18,22-23,30H,10-16H2,1H3,(H,28,32)(H,29,33)/t22-,23+/m0/s1.

What are the key properties of (2S)-N-[(2R)-3-(4-chlorophenyl)-1-[4-[2-(methanesulfonamido)phenyl]piperidin-1-yl]-1-oxopropan-2-yl]-5-oxopyrrolidine-2-carboxamide?

(2S)-N-[(2R)-3-(4-chlorophenyl)-1-[4-[2-(methanesulfonamido)phenyl]piperidin-1-yl]-1-oxopropan-2-yl]-5-oxopyrrolidine-2-carboxamide has a molecular weight of 547.08 g/mol, XLogP of 2.42, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(2R)-3-(4-chlorophenyl)-1-[4-[2-(methanesulfonamido)phenyl]piperidin-1-yl]-1-oxopropan-2-yl]-5-oxopyrrolidine-2-carboxamide is sourced from PubChem (CID 142209428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).