(2S)-N-[(2R)-3-(4-chlorophenyl)-1-[(3S)-3-[2-methylpropyl-(1-propan-2-ylpiperidin-4-yl)amino]pyrrolidin-1-yl]-1-oxopropan-2-yl]piperidine-2-carboxamide

C31H50ClN5O2 — CID 70878786

About (2S)-N-[(2R)-3-(4-chlorophenyl)-1-[(3S)-3-[2-methylpropyl-(1-propan-2-ylpiperidin-4-yl)amino]pyrrolidin-1-yl]-1-oxopropan-2-yl]piperidine-2-carboxamide

(2S)-N-[(2R)-3-(4-chlorophenyl)-1-[(3S)-3-[2-methylpropyl-(1-propan-2-ylpiperidin-4-yl)amino]pyrrolidin-1-yl]-1-oxopropan-2-yl]piperidine-2-carboxamide (PubChem CID 70878786) has the molecular formula C31H50ClN5O2 and a molecular weight of 560.23 g/mol. Its IUPAC name is (2S)-N-[(2R)-3-(4-chlorophenyl)-1-[(3S)-3-[2-methylpropyl-(1-propan-2-ylpiperidin-4-yl)amino]pyrrolidin-1-yl]-1-oxopropan-2-yl]piperidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-N-[(2R)-3-(4-chlorophenyl)-1-[(3S)-3-[2-methylpropyl-(1-propan-2-ylpiperidin-4-yl)amino]pyrrolidin-1-yl]-1-oxopropan-2-yl]piperidine-2-carboxamide
• PubChem CID: 70878786
• Molecular Formula: C31H50ClN5O2
• Molecular Weight: 560.23 g/mol
• Exact Mass: 559.37
• IUPAC Name: (2S)-N-[(2R)-3-(4-chlorophenyl)-1-[(3S)-3-[2-methylpropyl-(1-propan-2-ylpiperidin-4-yl)amino]pyrrolidin-1-yl]-1-oxopropan-2-yl]piperidine-2-carboxamide
• SMILES: CC(C)CN(C1CCN(C(C)C)CC1)[C@H]1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)[C@@H]2CCCCN2)C1
• InChI: InChI=1S/C31H50ClN5O2/c1-22(2)20-37(26-12-16-35(17-13-26)23(3)4)27-14-18-36(21-27)31(39)29(19-24-8-10-25(32)11-9-24)34-30(38)28-7-5-6-15-33-28/h8-11,22-23,26-29,33H,5-7,12-21H2,1-4H3,(H,34,38)/t27-,28-,29+/m0/s1
• InChIKey: PFDHJVDNNRGDFD-YTCPBCGMSA-N
• XLogP: 3.94
• TPSA: 67.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.23
LogP ≤ 5	3.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2R)-3-(4-chlorophenyl)-1-[(3S)-3-[2-methylpropyl-(1-propan-2-ylpiperidin-4-yl)amino]pyrrolidin-1-yl]-1-oxopropan-2-yl]piperidine-2-carboxamide?

The IUPAC name of (2S)-N-[(2R)-3-(4-chlorophenyl)-1-[(3S)-3-[2-methylpropyl-(1-propan-2-ylpiperidin-4-yl)amino]pyrrolidin-1-yl]-1-oxopropan-2-yl]piperidine-2-carboxamide (CID 70878786) is (2S)-N-[(2R)-3-(4-chlorophenyl)-1-[(3S)-3-[2-methylpropyl-(1-propan-2-ylpiperidin-4-yl)amino]pyrrolidin-1-yl]-1-oxopropan-2-yl]piperidine-2-carboxamide.

What is the SMILES notation for (2S)-N-[(2R)-3-(4-chlorophenyl)-1-[(3S)-3-[2-methylpropyl-(1-propan-2-ylpiperidin-4-yl)amino]pyrrolidin-1-yl]-1-oxopropan-2-yl]piperidine-2-carboxamide?

The canonical SMILES for (2S)-N-[(2R)-3-(4-chlorophenyl)-1-[(3S)-3-[2-methylpropyl-(1-propan-2-ylpiperidin-4-yl)amino]pyrrolidin-1-yl]-1-oxopropan-2-yl]piperidine-2-carboxamide is CC(C)CN(C1CCN(C(C)C)CC1)[C@H]1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)[C@@H]2CCCCN2)C1.

What is the InChIKey of (2S)-N-[(2R)-3-(4-chlorophenyl)-1-[(3S)-3-[2-methylpropyl-(1-propan-2-ylpiperidin-4-yl)amino]pyrrolidin-1-yl]-1-oxopropan-2-yl]piperidine-2-carboxamide?

The InChIKey is PFDHJVDNNRGDFD-YTCPBCGMSA-N. The full InChI is InChI=1S/C31H50ClN5O2/c1-22(2)20-37(26-12-16-35(17-13-26)23(3)4)27-14-18-36(21-27)31(39)29(19-24-8-10-25(32)11-9-24)34-30(38)28-7-5-6-15-33-28/h8-11,22-23,26-29,33H,5-7,12-21H2,1-4H3,(H,34,38)/t27-,28-,29+/m0/s1.

What are the key properties of (2S)-N-[(2R)-3-(4-chlorophenyl)-1-[(3S)-3-[2-methylpropyl-(1-propan-2-ylpiperidin-4-yl)amino]pyrrolidin-1-yl]-1-oxopropan-2-yl]piperidine-2-carboxamide?

(2S)-N-[(2R)-3-(4-chlorophenyl)-1-[(3S)-3-[2-methylpropyl-(1-propan-2-ylpiperidin-4-yl)amino]pyrrolidin-1-yl]-1-oxopropan-2-yl]piperidine-2-carboxamide has a molecular weight of 560.23 g/mol, XLogP of 3.94, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(2R)-3-(4-chlorophenyl)-1-[(3S)-3-[2-methylpropyl-(1-propan-2-ylpiperidin-4-yl)amino]pyrrolidin-1-yl]-1-oxopropan-2-yl]piperidine-2-carboxamide is sourced from PubChem (CID 70878786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).