(2S)-2-amino-3-[4-[(4-tert-butylphenyl)methoxy]-2,6-dimethylphenyl]-N-[(2R)-1-oxo-1-(3-phenylpropylamino)propan-2-yl]propanamide

C34H45N3O3 — CID 10076049

IUPAC(2S)-2-amino-3-[4-[(4-tert-butylphenyl)methoxy]-2,6-dimethylphenyl]-N-[(2R)-1-oxo-1-(3-phenylpropylamino)propan-2-yl]propanamide
SMILESCc1cc(OCc2ccc(C(C)(C)C)cc2)cc(C)c1C[C@H](N)C(=O)N[C@H](C)C(=O)NCCCc1ccccc1
InChIInChI=1S/C34H45N3O3/c1-23-19-29(40-22-27-14-16-28(17-15-27)34(4,5)6)20-24(2)30(23)21-31(35)33(39)37-25(3)32(38)36-18-10-13-26-11-8-7-9-12-26/h7-9,11-12,14-17,19-20,25,31H,10,13,18,21-22,35H2,1-6H3,(H,36,38)(H,37,39)/t25-,31+/m1/s1
InChIKeyFOEBZCFJODUQDF-NJHZRGNWSA-N
MW543.75 g/mol
LogP5.30
Rot. Bonds12

About (2S)-2-amino-3-[4-[(4-tert-butylphenyl)methoxy]-2,6-dimethylphenyl]-N-[(2R)-1-oxo-1-(3-phenylpropylamino)propan-2-yl]propanamide

(2S)-2-amino-3-[4-[(4-tert-butylphenyl)methoxy]-2,6-dimethylphenyl]-N-[(2R)-1-oxo-1-(3-phenylpropylamino)propan-2-yl]propanamide (PubChem CID 10076049) has the molecular formula C34H45N3O3 and a molecular weight of 543.75 g/mol. Its IUPAC name is (2S)-2-amino-3-[4-[(4-tert-butylphenyl)methoxy]-2,6-dimethylphenyl]-N-[(2R)-1-oxo-1-(3-phenylpropylamino)propan-2-yl]propanamide.

Molecular Properties

Compound Name(2S)-2-amino-3-[4-[(4-tert-butylphenyl)methoxy]-2,6-dimethylphenyl]-N-[(2R)-1-oxo-1-(3-phenylpropylamino)propan-2-yl]propanamide
PubChem CID10076049
Molecular FormulaC34H45N3O3
Molecular Weight543.75 g/mol
Exact Mass543.35
IUPAC Name(2S)-2-amino-3-[4-[(4-tert-butylphenyl)methoxy]-2,6-dimethylphenyl]-N-[(2R)-1-oxo-1-(3-phenylpropylamino)propan-2-yl]propanamide
SMILESCc1cc(OCc2ccc(C(C)(C)C)cc2)cc(C)c1C[C@H](N)C(=O)N[C@H](C)C(=O)NCCCc1ccccc1
InChIInChI=1S/C34H45N3O3/c1-23-19-29(40-22-27-14-16-28(17-15-27)34(4,5)6)20-24(2)30(23)21-31(35)33(39)37-25(3)32(38)36-18-10-13-26-11-8-7-9-12-26/h7-9,11-12,14-17,19-20,25,31H,10,13,18,21-22,35H2,1-6H3,(H,36,38)(H,37,39)/t25-,31+/m1/s1
InChIKeyFOEBZCFJODUQDF-NJHZRGNWSA-N
XLogP5.30
TPSA93.45 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.75
LogP ≤ 55.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2S)-2-amino-3-[4-[(4-tert-butylphenyl)methoxy]-2,6-dimethylphenyl]-N-[(2R)-1-oxo-1-(3-phenylpropylamino)propan-2-yl]propanamide 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)-2-amino-3-[4-[(4-tert-butylphenyl)methoxy]-2,6-dimethylphenyl]-N-[(2R)-1-oxo-1-(3-phenylpropylamino)propan-2-yl]propanamide?
The IUPAC name of (2S)-2-amino-3-[4-[(4-tert-butylphenyl)methoxy]-2,6-dimethylphenyl]-N-[(2R)-1-oxo-1-(3-phenylpropylamino)propan-2-yl]propanamide (CID 10076049) is (2S)-2-amino-3-[4-[(4-tert-butylphenyl)methoxy]-2,6-dimethylphenyl]-N-[(2R)-1-oxo-1-(3-phenylpropylamino)propan-2-yl]propanamide.
What is the SMILES notation for (2S)-2-amino-3-[4-[(4-tert-butylphenyl)methoxy]-2,6-dimethylphenyl]-N-[(2R)-1-oxo-1-(3-phenylpropylamino)propan-2-yl]propanamide?
The canonical SMILES for (2S)-2-amino-3-[4-[(4-tert-butylphenyl)methoxy]-2,6-dimethylphenyl]-N-[(2R)-1-oxo-1-(3-phenylpropylamino)propan-2-yl]propanamide is Cc1cc(OCc2ccc(C(C)(C)C)cc2)cc(C)c1C[C@H](N)C(=O)N[C@H](C)C(=O)NCCCc1ccccc1.
What is the InChIKey of (2S)-2-amino-3-[4-[(4-tert-butylphenyl)methoxy]-2,6-dimethylphenyl]-N-[(2R)-1-oxo-1-(3-phenylpropylamino)propan-2-yl]propanamide?
The InChIKey is FOEBZCFJODUQDF-NJHZRGNWSA-N. The full InChI is InChI=1S/C34H45N3O3/c1-23-19-29(40-22-27-14-16-28(17-15-27)34(4,5)6)20-24(2)30(23)21-31(35)33(39)37-25(3)32(38)36-18-10-13-26-11-8-7-9-12-26/h7-9,11-12,14-17,19-20,25,31H,10,13,18,21-22,35H2,1-6H3,(H,36,38)(H,37,39)/t25-,31+/m1/s1.
What are the key properties of (2S)-2-amino-3-[4-[(4-tert-butylphenyl)methoxy]-2,6-dimethylphenyl]-N-[(2R)-1-oxo-1-(3-phenylpropylamino)propan-2-yl]propanamide?
(2S)-2-amino-3-[4-[(4-tert-butylphenyl)methoxy]-2,6-dimethylphenyl]-N-[(2R)-1-oxo-1-(3-phenylpropylamino)propan-2-yl]propanamide has a molecular weight of 543.75 g/mol, XLogP of 5.30, 12 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-[4-[(4-tert-butylphenyl)methoxy]-2,6-dimethylphenyl]-N-[(2R)-1-oxo-1-(3-phenylpropylamino)propan-2-yl]propanamide is sourced from PubChem (CID 10076049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).