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

C34H47N5O3 — CID 67273635

IUPAC(3R,5S)-5-[benzylcarbamoyl(2-methylpropyl)amino]-N-cyclopropyl-N-[1-(1H-indol-3-yl)-4-methoxybutyl]piperidine-3-carboxamide
SMILESCOCCCC(c1c[nH]c2ccccc12)N(C(=O)[C@H]1CNC[C@@H](N(CC(C)C)C(=O)NCc2ccccc2)C1)C1CC1
InChIInChI=1S/C34H47N5O3/c1-24(2)23-38(34(41)37-19-25-10-5-4-6-11-25)28-18-26(20-35-21-28)33(40)39(27-15-16-27)32(14-9-17-42-3)30-22-36-31-13-8-7-12-29(30)31/h4-8,10-13,22,24,26-28,32,35-36H,9,14-21,23H2,1-3H3,(H,37,41)/t26-,28+,32?/m1/s1
InChIKeyVPDSFFFVNPXTME-PAEOOMDFSA-N
MW573.78 g/mol
LogP5.47
Rot. Bonds13

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

(3R,5S)-5-[benzylcarbamoyl(2-methylpropyl)amino]-N-cyclopropyl-N-[1-(1H-indol-3-yl)-4-methoxybutyl]piperidine-3-carboxamide (PubChem CID 67273635) has the molecular formula C34H47N5O3 and a molecular weight of 573.78 g/mol. Its IUPAC name is (3R,5S)-5-[benzylcarbamoyl(2-methylpropyl)amino]-N-cyclopropyl-N-[1-(1H-indol-3-yl)-4-methoxybutyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3R,5S)-5-[benzylcarbamoyl(2-methylpropyl)amino]-N-cyclopropyl-N-[1-(1H-indol-3-yl)-4-methoxybutyl]piperidine-3-carboxamide
PubChem CID67273635
Molecular FormulaC34H47N5O3
Molecular Weight573.78 g/mol
Exact Mass573.37
IUPAC Name(3R,5S)-5-[benzylcarbamoyl(2-methylpropyl)amino]-N-cyclopropyl-N-[1-(1H-indol-3-yl)-4-methoxybutyl]piperidine-3-carboxamide
SMILESCOCCCC(c1c[nH]c2ccccc12)N(C(=O)[C@H]1CNC[C@@H](N(CC(C)C)C(=O)NCc2ccccc2)C1)C1CC1
InChIInChI=1S/C34H47N5O3/c1-24(2)23-38(34(41)37-19-25-10-5-4-6-11-25)28-18-26(20-35-21-28)33(40)39(27-15-16-27)32(14-9-17-42-3)30-22-36-31-13-8-7-12-29(30)31/h4-8,10-13,22,24,26-28,32,35-36H,9,14-21,23H2,1-3H3,(H,37,41)/t26-,28+,32?/m1/s1
InChIKeyVPDSFFFVNPXTME-PAEOOMDFSA-N
XLogP5.47
TPSA89.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.78
LogP ≤ 55.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R,5S)-5-[benzylcarbamoyl(2-methylpropyl)amino]-N-cyclopropyl-N-[1-(1H-indol-3-yl)-4-methoxybutyl]piperidine-3-carboxamide?
The IUPAC name of (3R,5S)-5-[benzylcarbamoyl(2-methylpropyl)amino]-N-cyclopropyl-N-[1-(1H-indol-3-yl)-4-methoxybutyl]piperidine-3-carboxamide (CID 67273635) is (3R,5S)-5-[benzylcarbamoyl(2-methylpropyl)amino]-N-cyclopropyl-N-[1-(1H-indol-3-yl)-4-methoxybutyl]piperidine-3-carboxamide.
What is the SMILES notation for (3R,5S)-5-[benzylcarbamoyl(2-methylpropyl)amino]-N-cyclopropyl-N-[1-(1H-indol-3-yl)-4-methoxybutyl]piperidine-3-carboxamide?
The canonical SMILES for (3R,5S)-5-[benzylcarbamoyl(2-methylpropyl)amino]-N-cyclopropyl-N-[1-(1H-indol-3-yl)-4-methoxybutyl]piperidine-3-carboxamide is COCCCC(c1c[nH]c2ccccc12)N(C(=O)[C@H]1CNC[C@@H](N(CC(C)C)C(=O)NCc2ccccc2)C1)C1CC1.
What is the InChIKey of (3R,5S)-5-[benzylcarbamoyl(2-methylpropyl)amino]-N-cyclopropyl-N-[1-(1H-indol-3-yl)-4-methoxybutyl]piperidine-3-carboxamide?
The InChIKey is VPDSFFFVNPXTME-PAEOOMDFSA-N. The full InChI is InChI=1S/C34H47N5O3/c1-24(2)23-38(34(41)37-19-25-10-5-4-6-11-25)28-18-26(20-35-21-28)33(40)39(27-15-16-27)32(14-9-17-42-3)30-22-36-31-13-8-7-12-29(30)31/h4-8,10-13,22,24,26-28,32,35-36H,9,14-21,23H2,1-3H3,(H,37,41)/t26-,28+,32?/m1/s1.
What are the key properties of (3R,5S)-5-[benzylcarbamoyl(2-methylpropyl)amino]-N-cyclopropyl-N-[1-(1H-indol-3-yl)-4-methoxybutyl]piperidine-3-carboxamide?
(3R,5S)-5-[benzylcarbamoyl(2-methylpropyl)amino]-N-cyclopropyl-N-[1-(1H-indol-3-yl)-4-methoxybutyl]piperidine-3-carboxamide has a molecular weight of 573.78 g/mol, XLogP of 5.47, 13 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S)-5-[benzylcarbamoyl(2-methylpropyl)amino]-N-cyclopropyl-N-[1-(1H-indol-3-yl)-4-methoxybutyl]piperidine-3-carboxamide is sourced from PubChem (CID 67273635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).