(2S)-N-[3-[[(3R)-1-(cyclohexylmethyl)piperidin-3-yl]methylamino]-3-oxopropyl]-1-(3,3,3-triphenylpropanoyl)pyrrolidine-2-carboxamide

C42H54N4O3 — CID 11061341

About (2S)-N-[3-[[(3R)-1-(cyclohexylmethyl)piperidin-3-yl]methylamino]-3-oxopropyl]-1-(3,3,3-triphenylpropanoyl)pyrrolidine-2-carboxamide

(2S)-N-[3-[[(3R)-1-(cyclohexylmethyl)piperidin-3-yl]methylamino]-3-oxopropyl]-1-(3,3,3-triphenylpropanoyl)pyrrolidine-2-carboxamide (PubChem CID 11061341) has the molecular formula C42H54N4O3 and a molecular weight of 662.92 g/mol. Its IUPAC name is (2S)-N-[3-[[(3R)-1-(cyclohexylmethyl)piperidin-3-yl]methylamino]-3-oxopropyl]-1-(3,3,3-triphenylpropanoyl)pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-N-[3-[[(3R)-1-(cyclohexylmethyl)piperidin-3-yl]methylamino]-3-oxopropyl]-1-(3,3,3-triphenylpropanoyl)pyrrolidine-2-carboxamide
• PubChem CID: 11061341
• Molecular Formula: C42H54N4O3
• Molecular Weight: 662.92 g/mol
• Exact Mass: 662.42
• IUPAC Name: (2S)-N-[3-[[(3R)-1-(cyclohexylmethyl)piperidin-3-yl]methylamino]-3-oxopropyl]-1-(3,3,3-triphenylpropanoyl)pyrrolidine-2-carboxamide
• SMILES: O=C(CCNC(=O)[C@@H]1CCCN1C(=O)CC(c1ccccc1)(c1ccccc1)c1ccccc1)NC[C@H]1CCCN(CC2CCCCC2)C1
• InChI: InChI=1S/C42H54N4O3/c47-39(44-30-34-17-13-27-45(32-34)31-33-15-5-1-6-16-33)25-26-43-41(49)38-24-14-28-46(38)40(48)29-42(35-18-7-2-8-19-35,36-20-9-3-10-21-36)37-22-11-4-12-23-37/h2-4,7-12,18-23,33-34,38H,1,5-6,13-17,24-32H2,(H,43,49)(H,44,47)/t34-,38+/m1/s1
• InChIKey: ZNXQAFLLESPBNZ-BYYXFNHRSA-N
• XLogP: 6.32
• TPSA: 81.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	662.92
LogP ≤ 5	6.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[3-[[(3R)-1-(cyclohexylmethyl)piperidin-3-yl]methylamino]-3-oxopropyl]-1-(3,3,3-triphenylpropanoyl)pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-N-[3-[[(3R)-1-(cyclohexylmethyl)piperidin-3-yl]methylamino]-3-oxopropyl]-1-(3,3,3-triphenylpropanoyl)pyrrolidine-2-carboxamide (CID 11061341) is (2S)-N-[3-[[(3R)-1-(cyclohexylmethyl)piperidin-3-yl]methylamino]-3-oxopropyl]-1-(3,3,3-triphenylpropanoyl)pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-N-[3-[[(3R)-1-(cyclohexylmethyl)piperidin-3-yl]methylamino]-3-oxopropyl]-1-(3,3,3-triphenylpropanoyl)pyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-N-[3-[[(3R)-1-(cyclohexylmethyl)piperidin-3-yl]methylamino]-3-oxopropyl]-1-(3,3,3-triphenylpropanoyl)pyrrolidine-2-carboxamide is O=C(CCNC(=O)[C@@H]1CCCN1C(=O)CC(c1ccccc1)(c1ccccc1)c1ccccc1)NC[C@H]1CCCN(CC2CCCCC2)C1.

What is the InChIKey of (2S)-N-[3-[[(3R)-1-(cyclohexylmethyl)piperidin-3-yl]methylamino]-3-oxopropyl]-1-(3,3,3-triphenylpropanoyl)pyrrolidine-2-carboxamide?

The InChIKey is ZNXQAFLLESPBNZ-BYYXFNHRSA-N. The full InChI is InChI=1S/C42H54N4O3/c47-39(44-30-34-17-13-27-45(32-34)31-33-15-5-1-6-16-33)25-26-43-41(49)38-24-14-28-46(38)40(48)29-42(35-18-7-2-8-19-35,36-20-9-3-10-21-36)37-22-11-4-12-23-37/h2-4,7-12,18-23,33-34,38H,1,5-6,13-17,24-32H2,(H,43,49)(H,44,47)/t34-,38+/m1/s1.

What are the key properties of (2S)-N-[3-[[(3R)-1-(cyclohexylmethyl)piperidin-3-yl]methylamino]-3-oxopropyl]-1-(3,3,3-triphenylpropanoyl)pyrrolidine-2-carboxamide?

(2S)-N-[3-[[(3R)-1-(cyclohexylmethyl)piperidin-3-yl]methylamino]-3-oxopropyl]-1-(3,3,3-triphenylpropanoyl)pyrrolidine-2-carboxamide has a molecular weight of 662.92 g/mol, XLogP of 6.32, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[3-[[(3R)-1-(cyclohexylmethyl)piperidin-3-yl]methylamino]-3-oxopropyl]-1-(3,3,3-triphenylpropanoyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 11061341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).