(2S)-N-[(1R)-1-[4-(2-methylpentoxy)phenyl]-2-(1H-pyrazol-5-ylmethylamino)ethyl]-2-phenylpropanamide

C27H36N4O2 — CID 51356431

IUPAC(2S)-N-[(1R)-1-[4-(2-methylpentoxy)phenyl]-2-(1H-pyrazol-5-ylmethylamino)ethyl]-2-phenylpropanamide
SMILESCCCC(C)COc1ccc([C@H](CNCc2ccn[nH]2)NC(=O)[C@@H](C)c2ccccc2)cc1
InChIInChI=1S/C27H36N4O2/c1-4-8-20(2)19-33-25-13-11-23(12-14-25)26(18-28-17-24-15-16-29-31-24)30-27(32)21(3)22-9-6-5-7-10-22/h5-7,9-16,20-21,26,28H,4,8,17-19H2,1-3H3,(H,29,31)(H,30,32)/t20?,21-,26-/m0/s1
InChIKeyWQKPZLQEUSGKPD-ZVTMKPAUSA-N
MW448.61 g/mol
LogP4.98
Rot. Bonds13

About (2S)-N-[(1R)-1-[4-(2-methylpentoxy)phenyl]-2-(1H-pyrazol-5-ylmethylamino)ethyl]-2-phenylpropanamide

(2S)-N-[(1R)-1-[4-(2-methylpentoxy)phenyl]-2-(1H-pyrazol-5-ylmethylamino)ethyl]-2-phenylpropanamide (PubChem CID 51356431) has the molecular formula C27H36N4O2 and a molecular weight of 448.61 g/mol. Its IUPAC name is (2S)-N-[(1R)-1-[4-(2-methylpentoxy)phenyl]-2-(1H-pyrazol-5-ylmethylamino)ethyl]-2-phenylpropanamide.

Molecular Properties

Compound Name(2S)-N-[(1R)-1-[4-(2-methylpentoxy)phenyl]-2-(1H-pyrazol-5-ylmethylamino)ethyl]-2-phenylpropanamide
PubChem CID51356431
Molecular FormulaC27H36N4O2
Molecular Weight448.61 g/mol
Exact Mass448.28
IUPAC Name(2S)-N-[(1R)-1-[4-(2-methylpentoxy)phenyl]-2-(1H-pyrazol-5-ylmethylamino)ethyl]-2-phenylpropanamide
SMILESCCCC(C)COc1ccc([C@H](CNCc2ccn[nH]2)NC(=O)[C@@H](C)c2ccccc2)cc1
InChIInChI=1S/C27H36N4O2/c1-4-8-20(2)19-33-25-13-11-23(12-14-25)26(18-28-17-24-15-16-29-31-24)30-27(32)21(3)22-9-6-5-7-10-22/h5-7,9-16,20-21,26,28H,4,8,17-19H2,1-3H3,(H,29,31)(H,30,32)/t20?,21-,26-/m0/s1
InChIKeyWQKPZLQEUSGKPD-ZVTMKPAUSA-N
XLogP4.98
TPSA79.04 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.61
LogP ≤ 54.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (2S)-N-[(1R)-1-[4-(2-methylpentoxy)phenyl]-2-(1H-pyrazol-5-ylmethylamino)ethyl]-2-phenylpropanamide 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 (2S)-N-[(1R)-1-[4-(2-methylpentoxy)phenyl]-2-(1H-pyrazol-5-ylmethylamino)ethyl]-2-phenylpropanamide?
The IUPAC name of (2S)-N-[(1R)-1-[4-(2-methylpentoxy)phenyl]-2-(1H-pyrazol-5-ylmethylamino)ethyl]-2-phenylpropanamide (CID 51356431) is (2S)-N-[(1R)-1-[4-(2-methylpentoxy)phenyl]-2-(1H-pyrazol-5-ylmethylamino)ethyl]-2-phenylpropanamide.
What is the SMILES notation for (2S)-N-[(1R)-1-[4-(2-methylpentoxy)phenyl]-2-(1H-pyrazol-5-ylmethylamino)ethyl]-2-phenylpropanamide?
The canonical SMILES for (2S)-N-[(1R)-1-[4-(2-methylpentoxy)phenyl]-2-(1H-pyrazol-5-ylmethylamino)ethyl]-2-phenylpropanamide is CCCC(C)COc1ccc([C@H](CNCc2ccn[nH]2)NC(=O)[C@@H](C)c2ccccc2)cc1.
What is the InChIKey of (2S)-N-[(1R)-1-[4-(2-methylpentoxy)phenyl]-2-(1H-pyrazol-5-ylmethylamino)ethyl]-2-phenylpropanamide?
The InChIKey is WQKPZLQEUSGKPD-ZVTMKPAUSA-N. The full InChI is InChI=1S/C27H36N4O2/c1-4-8-20(2)19-33-25-13-11-23(12-14-25)26(18-28-17-24-15-16-29-31-24)30-27(32)21(3)22-9-6-5-7-10-22/h5-7,9-16,20-21,26,28H,4,8,17-19H2,1-3H3,(H,29,31)(H,30,32)/t20?,21-,26-/m0/s1.
What are the key properties of (2S)-N-[(1R)-1-[4-(2-methylpentoxy)phenyl]-2-(1H-pyrazol-5-ylmethylamino)ethyl]-2-phenylpropanamide?
(2S)-N-[(1R)-1-[4-(2-methylpentoxy)phenyl]-2-(1H-pyrazol-5-ylmethylamino)ethyl]-2-phenylpropanamide has a molecular weight of 448.61 g/mol, XLogP of 4.98, 13 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(1R)-1-[4-(2-methylpentoxy)phenyl]-2-(1H-pyrazol-5-ylmethylamino)ethyl]-2-phenylpropanamide is sourced from PubChem (CID 51356431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).