(3S,5S)-N-cyclopropyl-N-[1-(1H-indol-3-yl)-4-methoxybutyl]-5-[(2-methyl-2-phenylpropanoyl)amino]piperidine-3-carboxamide

C32H42N4O3 — CID 90685428

IUPAC(3S,5S)-N-cyclopropyl-N-[1-(1H-indol-3-yl)-4-methoxybutyl]-5-[(2-methyl-2-phenylpropanoyl)amino]piperidine-3-carboxamide
SMILESCOCCCC(c1c[nH]c2ccccc12)N(C(=O)[C@@H]1CNC[C@@H](NC(=O)C(C)(C)c2ccccc2)C1)C1CC1
InChIInChI=1S/C32H42N4O3/c1-32(2,23-10-5-4-6-11-23)31(38)35-24-18-22(19-33-20-24)30(37)36(25-15-16-25)29(14-9-17-39-3)27-21-34-28-13-8-7-12-26(27)28/h4-8,10-13,21-22,24-25,29,33-34H,9,14-20H2,1-3H3,(H,35,38)/t22-,24-,29?/m0/s1
InChIKeyWPWFTOAMHMVNNR-ODNKRBPHSA-N
MW530.71 g/mol
LogP4.70
Rot. Bonds11

About (3S,5S)-N-cyclopropyl-N-[1-(1H-indol-3-yl)-4-methoxybutyl]-5-[(2-methyl-2-phenylpropanoyl)amino]piperidine-3-carboxamide

(3S,5S)-N-cyclopropyl-N-[1-(1H-indol-3-yl)-4-methoxybutyl]-5-[(2-methyl-2-phenylpropanoyl)amino]piperidine-3-carboxamide (PubChem CID 90685428) has the molecular formula C32H42N4O3 and a molecular weight of 530.71 g/mol. Its IUPAC name is (3S,5S)-N-cyclopropyl-N-[1-(1H-indol-3-yl)-4-methoxybutyl]-5-[(2-methyl-2-phenylpropanoyl)amino]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S,5S)-N-cyclopropyl-N-[1-(1H-indol-3-yl)-4-methoxybutyl]-5-[(2-methyl-2-phenylpropanoyl)amino]piperidine-3-carboxamide
PubChem CID90685428
Molecular FormulaC32H42N4O3
Molecular Weight530.71 g/mol
Exact Mass530.33
IUPAC Name(3S,5S)-N-cyclopropyl-N-[1-(1H-indol-3-yl)-4-methoxybutyl]-5-[(2-methyl-2-phenylpropanoyl)amino]piperidine-3-carboxamide
SMILESCOCCCC(c1c[nH]c2ccccc12)N(C(=O)[C@@H]1CNC[C@@H](NC(=O)C(C)(C)c2ccccc2)C1)C1CC1
InChIInChI=1S/C32H42N4O3/c1-32(2,23-10-5-4-6-11-23)31(38)35-24-18-22(19-33-20-24)30(37)36(25-15-16-25)29(14-9-17-39-3)27-21-34-28-13-8-7-12-26(27)28/h4-8,10-13,21-22,24-25,29,33-34H,9,14-20H2,1-3H3,(H,35,38)/t22-,24-,29?/m0/s1
InChIKeyWPWFTOAMHMVNNR-ODNKRBPHSA-N
XLogP4.70
TPSA86.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.71
LogP ≤ 54.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (3S,5S)-N-cyclopropyl-N-[1-(1H-indol-3-yl)-4-methoxybutyl]-5-[(2-methyl-2-phenylpropanoyl)amino]piperidine-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3S,5S)-N-cyclopropyl-N-[1-(1H-indol-3-yl)-4-methoxybutyl]-5-[(2-methyl-2-phenylpropanoyl)amino]piperidine-3-carboxamide?
The IUPAC name of (3S,5S)-N-cyclopropyl-N-[1-(1H-indol-3-yl)-4-methoxybutyl]-5-[(2-methyl-2-phenylpropanoyl)amino]piperidine-3-carboxamide (CID 90685428) is (3S,5S)-N-cyclopropyl-N-[1-(1H-indol-3-yl)-4-methoxybutyl]-5-[(2-methyl-2-phenylpropanoyl)amino]piperidine-3-carboxamide.
What is the SMILES notation for (3S,5S)-N-cyclopropyl-N-[1-(1H-indol-3-yl)-4-methoxybutyl]-5-[(2-methyl-2-phenylpropanoyl)amino]piperidine-3-carboxamide?
The canonical SMILES for (3S,5S)-N-cyclopropyl-N-[1-(1H-indol-3-yl)-4-methoxybutyl]-5-[(2-methyl-2-phenylpropanoyl)amino]piperidine-3-carboxamide is COCCCC(c1c[nH]c2ccccc12)N(C(=O)[C@@H]1CNC[C@@H](NC(=O)C(C)(C)c2ccccc2)C1)C1CC1.
What is the InChIKey of (3S,5S)-N-cyclopropyl-N-[1-(1H-indol-3-yl)-4-methoxybutyl]-5-[(2-methyl-2-phenylpropanoyl)amino]piperidine-3-carboxamide?
The InChIKey is WPWFTOAMHMVNNR-ODNKRBPHSA-N. The full InChI is InChI=1S/C32H42N4O3/c1-32(2,23-10-5-4-6-11-23)31(38)35-24-18-22(19-33-20-24)30(37)36(25-15-16-25)29(14-9-17-39-3)27-21-34-28-13-8-7-12-26(27)28/h4-8,10-13,21-22,24-25,29,33-34H,9,14-20H2,1-3H3,(H,35,38)/t22-,24-,29?/m0/s1.
What are the key properties of (3S,5S)-N-cyclopropyl-N-[1-(1H-indol-3-yl)-4-methoxybutyl]-5-[(2-methyl-2-phenylpropanoyl)amino]piperidine-3-carboxamide?
(3S,5S)-N-cyclopropyl-N-[1-(1H-indol-3-yl)-4-methoxybutyl]-5-[(2-methyl-2-phenylpropanoyl)amino]piperidine-3-carboxamide has a molecular weight of 530.71 g/mol, XLogP of 4.70, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S)-N-cyclopropyl-N-[1-(1H-indol-3-yl)-4-methoxybutyl]-5-[(2-methyl-2-phenylpropanoyl)amino]piperidine-3-carboxamide is sourced from PubChem (CID 90685428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).