(2R,3S)-N-benzyl-3-(N-benzyl-4-methoxyanilino)-2-hydroxy-3-phenylpropanamide

C30H30N2O3 — CID 102091035

IUPAC(2R,3S)-N-benzyl-3-(N-benzyl-4-methoxyanilino)-2-hydroxy-3-phenylpropanamide
SMILESCOc1ccc(N(Cc2ccccc2)[C@@H](c2ccccc2)[C@@H](O)C(=O)NCc2ccccc2)cc1
InChIInChI=1S/C30H30N2O3/c1-35-27-19-17-26(18-20-27)32(22-24-13-7-3-8-14-24)28(25-15-9-4-10-16-25)29(33)30(34)31-21-23-11-5-2-6-12-23/h2-20,28-29,33H,21-22H2,1H3,(H,31,34)/t28-,29+/m0/s1
InChIKeyZXBZOEURFFKLCZ-URLMMPGGSA-N
MW466.58 g/mol
LogP5.12
Rot. Bonds10

About (2R,3S)-N-benzyl-3-(N-benzyl-4-methoxyanilino)-2-hydroxy-3-phenylpropanamide

(2R,3S)-N-benzyl-3-(N-benzyl-4-methoxyanilino)-2-hydroxy-3-phenylpropanamide (PubChem CID 102091035) has the molecular formula C30H30N2O3 and a molecular weight of 466.58 g/mol. Its IUPAC name is (2R,3S)-N-benzyl-3-(N-benzyl-4-methoxyanilino)-2-hydroxy-3-phenylpropanamide.

Molecular Properties

Compound Name(2R,3S)-N-benzyl-3-(N-benzyl-4-methoxyanilino)-2-hydroxy-3-phenylpropanamide
PubChem CID102091035
Molecular FormulaC30H30N2O3
Molecular Weight466.58 g/mol
Exact Mass466.23
IUPAC Name(2R,3S)-N-benzyl-3-(N-benzyl-4-methoxyanilino)-2-hydroxy-3-phenylpropanamide
SMILESCOc1ccc(N(Cc2ccccc2)[C@@H](c2ccccc2)[C@@H](O)C(=O)NCc2ccccc2)cc1
InChIInChI=1S/C30H30N2O3/c1-35-27-19-17-26(18-20-27)32(22-24-13-7-3-8-14-24)28(25-15-9-4-10-16-25)29(33)30(34)31-21-23-11-5-2-6-12-23/h2-20,28-29,33H,21-22H2,1H3,(H,31,34)/t28-,29+/m0/s1
InChIKeyZXBZOEURFFKLCZ-URLMMPGGSA-N
XLogP5.12
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.58
LogP ≤ 55.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Analyze (2R,3S)-N-benzyl-3-(N-benzyl-4-methoxyanilino)-2-hydroxy-3-phenylpropanamide with MolForge

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

Launch Full Analysis

Related Compounds

methyl (2S)-2-[[(2S,3S)-2-hydroxy-3-[N-[(4-methoxyphenyl)methyl]anilino]-3-phenylpropanoyl]amino]-4-methylpentanoate
CID 10696878
N-benzyl-2-(4-methoxyphenyl)propanamide
CID 102432443
(2R,3S)-3-amino-2-hydroxy-N-[(4-methoxyphenyl)methyl]-4-phenylbutanamide
CID 142702802
N-benzyl-2-[(4-methoxyphenyl)methylamino]-2-phenylacetamide
CID 68961679
2-(N-benzyl-4-methoxyanilino)-N-(ethylcarbamoyl)propanamide
CID 78819123
N-benzyl-2-[(4-methoxyphenyl)methyl-(2-phenoxyacetyl)amino]-2-phenylacetamide
CID 133238879
N-[(4-methoxyphenyl)methyl]-2-phenoxy-2-phenylacetamide
CID 46484867
(2S,3R)-N-benzyl-2,3-dihydroxy-3-phenylpropanamide
CID 71048663
2-[[2-(3,4-dimethoxyphenyl)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-[(4-methoxyphenyl)methyl]-2-phenylacetamide
CID 133238571
N-[[4-(diethylaminomethyl)phenyl]methyl]-2-hydroxy-2-phenylacetamide
CID 110879994
N-benzyl-2-[(4-methoxyphenyl)methyl-[2-[methyl(methylsulfonyl)amino]acetyl]amino]-2-phenylacetamide
CID 133238630
N-benzyl-2-(4-methoxyphenyl)-3-thiophen-2-ylpropanamide
CID 110296909

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-N-benzyl-3-(N-benzyl-4-methoxyanilino)-2-hydroxy-3-phenylpropanamide?
The IUPAC name of (2R,3S)-N-benzyl-3-(N-benzyl-4-methoxyanilino)-2-hydroxy-3-phenylpropanamide (CID 102091035) is (2R,3S)-N-benzyl-3-(N-benzyl-4-methoxyanilino)-2-hydroxy-3-phenylpropanamide.
What is the SMILES notation for (2R,3S)-N-benzyl-3-(N-benzyl-4-methoxyanilino)-2-hydroxy-3-phenylpropanamide?
The canonical SMILES for (2R,3S)-N-benzyl-3-(N-benzyl-4-methoxyanilino)-2-hydroxy-3-phenylpropanamide is COc1ccc(N(Cc2ccccc2)[C@@H](c2ccccc2)[C@@H](O)C(=O)NCc2ccccc2)cc1.
What is the InChIKey of (2R,3S)-N-benzyl-3-(N-benzyl-4-methoxyanilino)-2-hydroxy-3-phenylpropanamide?
The InChIKey is ZXBZOEURFFKLCZ-URLMMPGGSA-N. The full InChI is InChI=1S/C30H30N2O3/c1-35-27-19-17-26(18-20-27)32(22-24-13-7-3-8-14-24)28(25-15-9-4-10-16-25)29(33)30(34)31-21-23-11-5-2-6-12-23/h2-20,28-29,33H,21-22H2,1H3,(H,31,34)/t28-,29+/m0/s1.
What are the key properties of (2R,3S)-N-benzyl-3-(N-benzyl-4-methoxyanilino)-2-hydroxy-3-phenylpropanamide?
(2R,3S)-N-benzyl-3-(N-benzyl-4-methoxyanilino)-2-hydroxy-3-phenylpropanamide has a molecular weight of 466.58 g/mol, XLogP of 5.12, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-N-benzyl-3-(N-benzyl-4-methoxyanilino)-2-hydroxy-3-phenylpropanamide is sourced from PubChem (CID 102091035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).