(2R)-N-butyl-2-[(3-methoxyphenyl)methyl-(2-phenoxyacetyl)amino]-3-phenylpropanamide

C29H34N2O4 — CID 100706391

IUPAC(2R)-N-butyl-2-[(3-methoxyphenyl)methyl-(2-phenoxyacetyl)amino]-3-phenylpropanamide
SMILESCCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)COc1ccccc1
InChIInChI=1S/C29H34N2O4/c1-3-4-18-30-29(33)27(20-23-12-7-5-8-13-23)31(21-24-14-11-17-26(19-24)34-2)28(32)22-35-25-15-9-6-10-16-25/h5-17,19,27H,3-4,18,20-22H2,1-2H3,(H,30,33)/t27-/m1/s1
InChIKeyIIUOWMOSWGFNIJ-HHHXNRCGSA-N
MW474.60 g/mol
LogP4.63
Rot. Bonds13

About (2R)-N-butyl-2-[(3-methoxyphenyl)methyl-(2-phenoxyacetyl)amino]-3-phenylpropanamide

(2R)-N-butyl-2-[(3-methoxyphenyl)methyl-(2-phenoxyacetyl)amino]-3-phenylpropanamide (PubChem CID 100706391) has the molecular formula C29H34N2O4 and a molecular weight of 474.60 g/mol. Its IUPAC name is (2R)-N-butyl-2-[(3-methoxyphenyl)methyl-(2-phenoxyacetyl)amino]-3-phenylpropanamide.

Molecular Properties

Compound Name(2R)-N-butyl-2-[(3-methoxyphenyl)methyl-(2-phenoxyacetyl)amino]-3-phenylpropanamide
PubChem CID100706391
Molecular FormulaC29H34N2O4
Molecular Weight474.60 g/mol
Exact Mass474.25
IUPAC Name(2R)-N-butyl-2-[(3-methoxyphenyl)methyl-(2-phenoxyacetyl)amino]-3-phenylpropanamide
SMILESCCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)COc1ccccc1
InChIInChI=1S/C29H34N2O4/c1-3-4-18-30-29(33)27(20-23-12-7-5-8-13-23)31(21-24-14-11-17-26(19-24)34-2)28(32)22-35-25-15-9-6-10-16-25/h5-17,19,27H,3-4,18,20-22H2,1-2H3,(H,30,33)/t27-/m1/s1
InChIKeyIIUOWMOSWGFNIJ-HHHXNRCGSA-N
XLogP4.63
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.60
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-[benzyl-[2-(4-methoxyphenoxy)acetyl]amino]-N-butyl-3-phenylpropanamide
CID 100579080
N-ethyl-2-[[2-(4-methoxyphenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide
CID 132616204
N-butyl-2-[[2-(2-chlorophenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide
CID 133204750
(2S)-N-butyl-2-[[2-(2-tert-butylphenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide
CID 100713001
2-[(4-methoxyphenyl)methyl-(2-phenoxyacetyl)amino]-N-pentyl-3-phenylpropanamide
CID 133236729
(2S)-N-butyl-2-[(3-chlorophenyl)methyl-[2-(3,5-dimethoxyphenoxy)acetyl]amino]-3-phenylpropanamide
CID 100626798
(2S)-N-butyl-2-[[2-(4-methoxyphenyl)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide
CID 100712142
(2R)-N-butyl-2-[(3-methoxyphenyl)methyl-[2-(2-methylphenyl)acetyl]amino]-3-phenylpropanamide
CID 100713245
N-butyl-2-[(3-methoxyphenyl)methyl-[2-(4-methylphenoxy)acetyl]amino]butanamide
CID 132710477
2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenyl-N-propylpropanamide
CID 133201132
(2S)-N-butyl-2-[(4-methylphenyl)methyl-(2-phenoxyacetyl)amino]-3-phenylpropanamide
CID 100598495
(2R)-2-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-butyl-3-phenylpropanamide
CID 100711383

Frequently Asked Questions

What is the IUPAC name of (2R)-N-butyl-2-[(3-methoxyphenyl)methyl-(2-phenoxyacetyl)amino]-3-phenylpropanamide?
The IUPAC name of (2R)-N-butyl-2-[(3-methoxyphenyl)methyl-(2-phenoxyacetyl)amino]-3-phenylpropanamide (CID 100706391) is (2R)-N-butyl-2-[(3-methoxyphenyl)methyl-(2-phenoxyacetyl)amino]-3-phenylpropanamide.
What is the SMILES notation for (2R)-N-butyl-2-[(3-methoxyphenyl)methyl-(2-phenoxyacetyl)amino]-3-phenylpropanamide?
The canonical SMILES for (2R)-N-butyl-2-[(3-methoxyphenyl)methyl-(2-phenoxyacetyl)amino]-3-phenylpropanamide is CCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)COc1ccccc1.
What is the InChIKey of (2R)-N-butyl-2-[(3-methoxyphenyl)methyl-(2-phenoxyacetyl)amino]-3-phenylpropanamide?
The InChIKey is IIUOWMOSWGFNIJ-HHHXNRCGSA-N. The full InChI is InChI=1S/C29H34N2O4/c1-3-4-18-30-29(33)27(20-23-12-7-5-8-13-23)31(21-24-14-11-17-26(19-24)34-2)28(32)22-35-25-15-9-6-10-16-25/h5-17,19,27H,3-4,18,20-22H2,1-2H3,(H,30,33)/t27-/m1/s1.
What are the key properties of (2R)-N-butyl-2-[(3-methoxyphenyl)methyl-(2-phenoxyacetyl)amino]-3-phenylpropanamide?
(2R)-N-butyl-2-[(3-methoxyphenyl)methyl-(2-phenoxyacetyl)amino]-3-phenylpropanamide has a molecular weight of 474.60 g/mol, XLogP of 4.63, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-butyl-2-[(3-methoxyphenyl)methyl-(2-phenoxyacetyl)amino]-3-phenylpropanamide is sourced from PubChem (CID 100706391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).