(3S)-3-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2,4-triazol-3-yl]-N-(2,4-dimethylphenyl)-5-phenylmethoxypentanamide

C33H44N4O2 — CID 121345714

IUPAC(3S)-3-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2,4-triazol-3-yl]-N-(2,4-dimethylphenyl)-5-phenylmethoxypentanamide
SMILESCc1ccc(NC(=O)C[C@H](CCOCc2ccccc2)c2nnc(C3CC(CC(C)C)C3)n2C2CC2)c(C)c1
InChIInChI=1S/C33H44N4O2/c1-22(2)16-26-18-28(19-26)33-36-35-32(37(33)29-11-12-29)27(14-15-39-21-25-8-6-5-7-9-25)20-31(38)34-30-13-10-23(3)17-24(30)4/h5-10,13,17,22,26-29H,11-12,14-16,18-21H2,1-4H3,(H,34,38)/t26?,27-,28?/m0/s1
InChIKeyCIRYFBDSNBYXCU-XLQDAESGSA-N
MW528.74 g/mol
LogP7.49
Rot. Bonds13

About (3S)-3-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2,4-triazol-3-yl]-N-(2,4-dimethylphenyl)-5-phenylmethoxypentanamide

(3S)-3-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2,4-triazol-3-yl]-N-(2,4-dimethylphenyl)-5-phenylmethoxypentanamide (PubChem CID 121345714) has the molecular formula C33H44N4O2 and a molecular weight of 528.74 g/mol. Its IUPAC name is (3S)-3-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2,4-triazol-3-yl]-N-(2,4-dimethylphenyl)-5-phenylmethoxypentanamide.

Molecular Properties

Compound Name(3S)-3-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2,4-triazol-3-yl]-N-(2,4-dimethylphenyl)-5-phenylmethoxypentanamide
PubChem CID121345714
Molecular FormulaC33H44N4O2
Molecular Weight528.74 g/mol
Exact Mass528.35
IUPAC Name(3S)-3-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2,4-triazol-3-yl]-N-(2,4-dimethylphenyl)-5-phenylmethoxypentanamide
SMILESCc1ccc(NC(=O)C[C@H](CCOCc2ccccc2)c2nnc(C3CC(CC(C)C)C3)n2C2CC2)c(C)c1
InChIInChI=1S/C33H44N4O2/c1-22(2)16-26-18-28(19-26)33-36-35-32(37(33)29-11-12-29)27(14-15-39-21-25-8-6-5-7-9-25)20-31(38)34-30-13-10-23(3)17-24(30)4/h5-10,13,17,22,26-29H,11-12,14-16,18-21H2,1-4H3,(H,34,38)/t26?,27-,28?/m0/s1
InChIKeyCIRYFBDSNBYXCU-XLQDAESGSA-N
XLogP7.49
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.74
LogP ≤ 57.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 (3S)-3-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2,4-triazol-3-yl]-N-(2,4-dimethylphenyl)-5-phenylmethoxypentanamide?
The IUPAC name of (3S)-3-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2,4-triazol-3-yl]-N-(2,4-dimethylphenyl)-5-phenylmethoxypentanamide (CID 121345714) is (3S)-3-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2,4-triazol-3-yl]-N-(2,4-dimethylphenyl)-5-phenylmethoxypentanamide.
What is the SMILES notation for (3S)-3-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2,4-triazol-3-yl]-N-(2,4-dimethylphenyl)-5-phenylmethoxypentanamide?
The canonical SMILES for (3S)-3-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2,4-triazol-3-yl]-N-(2,4-dimethylphenyl)-5-phenylmethoxypentanamide is Cc1ccc(NC(=O)C[C@H](CCOCc2ccccc2)c2nnc(C3CC(CC(C)C)C3)n2C2CC2)c(C)c1.
What is the InChIKey of (3S)-3-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2,4-triazol-3-yl]-N-(2,4-dimethylphenyl)-5-phenylmethoxypentanamide?
The InChIKey is CIRYFBDSNBYXCU-XLQDAESGSA-N. The full InChI is InChI=1S/C33H44N4O2/c1-22(2)16-26-18-28(19-26)33-36-35-32(37(33)29-11-12-29)27(14-15-39-21-25-8-6-5-7-9-25)20-31(38)34-30-13-10-23(3)17-24(30)4/h5-10,13,17,22,26-29H,11-12,14-16,18-21H2,1-4H3,(H,34,38)/t26?,27-,28?/m0/s1.
What are the key properties of (3S)-3-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2,4-triazol-3-yl]-N-(2,4-dimethylphenyl)-5-phenylmethoxypentanamide?
(3S)-3-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2,4-triazol-3-yl]-N-(2,4-dimethylphenyl)-5-phenylmethoxypentanamide has a molecular weight of 528.74 g/mol, XLogP of 7.49, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2,4-triazol-3-yl]-N-(2,4-dimethylphenyl)-5-phenylmethoxypentanamide is sourced from PubChem (CID 121345714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).