(2R)-N-butyl-2-[(4-methylphenyl)methyl-[3-(4-methylphenyl)propanoyl]amino]-3-phenylpropanamide

C31H38N2O2 — CID 100603460

IUPAC(2R)-N-butyl-2-[(4-methylphenyl)methyl-[3-(4-methylphenyl)propanoyl]amino]-3-phenylpropanamide
SMILESCCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)CCc1ccc(C)cc1
InChIInChI=1S/C31H38N2O2/c1-4-5-21-32-31(35)29(22-27-9-7-6-8-10-27)33(23-28-17-13-25(3)14-18-28)30(34)20-19-26-15-11-24(2)12-16-26/h6-18,29H,4-5,19-23H2,1-3H3,(H,32,35)/t29-/m1/s1
InChIKeyAAWZKGKNLAPNOD-GDLZYMKVSA-N
MW470.66 g/mol
LogP5.79
Rot. Bonds12

About (2R)-N-butyl-2-[(4-methylphenyl)methyl-[3-(4-methylphenyl)propanoyl]amino]-3-phenylpropanamide

(2R)-N-butyl-2-[(4-methylphenyl)methyl-[3-(4-methylphenyl)propanoyl]amino]-3-phenylpropanamide (PubChem CID 100603460) has the molecular formula C31H38N2O2 and a molecular weight of 470.66 g/mol. Its IUPAC name is (2R)-N-butyl-2-[(4-methylphenyl)methyl-[3-(4-methylphenyl)propanoyl]amino]-3-phenylpropanamide.

Molecular Properties

Compound Name(2R)-N-butyl-2-[(4-methylphenyl)methyl-[3-(4-methylphenyl)propanoyl]amino]-3-phenylpropanamide
PubChem CID100603460
Molecular FormulaC31H38N2O2
Molecular Weight470.66 g/mol
Exact Mass470.29
IUPAC Name(2R)-N-butyl-2-[(4-methylphenyl)methyl-[3-(4-methylphenyl)propanoyl]amino]-3-phenylpropanamide
SMILESCCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)CCc1ccc(C)cc1
InChIInChI=1S/C31H38N2O2/c1-4-5-21-32-31(35)29(22-27-9-7-6-8-10-27)33(23-28-17-13-25(3)14-18-28)30(34)20-19-26-15-11-24(2)12-16-26/h6-18,29H,4-5,19-23H2,1-3H3,(H,32,35)/t29-/m1/s1
InChIKeyAAWZKGKNLAPNOD-GDLZYMKVSA-N
XLogP5.79
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.66
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-butyl-2-[3-(4-ethylphenyl)propanoyl-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 133258264
(2S)-N-butyl-2-[(3,4-dichlorophenyl)methyl-[3-(4-methylphenyl)propanoyl]amino]-3-phenylpropanamide
CID 100694403
(2S)-N-butyl-2-[(4-methylphenyl)methyl-propanoylamino]-3-phenylpropanamide
CID 100606085
(2S)-2-[benzyl-[3-(4-propan-2-ylphenyl)propanoyl]amino]-N-butyl-3-phenylpropanamide
CID 100584559
N-butyl-2-[(4-methylphenyl)methyl-(2-phenylacetyl)amino]-3-phenylpropanamide
CID 133153411
(2S)-N-butyl-2-[(2-methylphenyl)methyl-(3-phenylpropanoyl)amino]-3-phenylpropanamide
CID 100585894
(2S)-2-[(4-bromophenyl)methyl-[3-(4-ethylphenyl)propanoyl]amino]-N-butyl-3-phenylpropanamide
CID 100678999
(2R)-N-butyl-2-[(4-chlorophenyl)methyl-[3-(4-ethylphenyl)propanoyl]amino]-3-phenylpropanamide
CID 100640258
(2R)-N-butyl-2-[(4-methylphenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]-3-phenylpropanamide
CID 100598984
(2S)-2-[3-benzylsulfanylpropanoyl-[(4-methylphenyl)methyl]amino]-N-butyl-3-phenylpropanamide
CID 100604448
(2R)-N-butyl-2-[3-(4-ethylphenyl)propanoyl-[(2-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 100590410
(2R)-N-butyl-2-[3-(4-tert-butylphenyl)propanoyl-[(4-chlorophenyl)methyl]amino]-3-phenylpropanamide
CID 100638015

Frequently Asked Questions

What is the IUPAC name of (2R)-N-butyl-2-[(4-methylphenyl)methyl-[3-(4-methylphenyl)propanoyl]amino]-3-phenylpropanamide?
The IUPAC name of (2R)-N-butyl-2-[(4-methylphenyl)methyl-[3-(4-methylphenyl)propanoyl]amino]-3-phenylpropanamide (CID 100603460) is (2R)-N-butyl-2-[(4-methylphenyl)methyl-[3-(4-methylphenyl)propanoyl]amino]-3-phenylpropanamide.
What is the SMILES notation for (2R)-N-butyl-2-[(4-methylphenyl)methyl-[3-(4-methylphenyl)propanoyl]amino]-3-phenylpropanamide?
The canonical SMILES for (2R)-N-butyl-2-[(4-methylphenyl)methyl-[3-(4-methylphenyl)propanoyl]amino]-3-phenylpropanamide is CCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)CCc1ccc(C)cc1.
What is the InChIKey of (2R)-N-butyl-2-[(4-methylphenyl)methyl-[3-(4-methylphenyl)propanoyl]amino]-3-phenylpropanamide?
The InChIKey is AAWZKGKNLAPNOD-GDLZYMKVSA-N. The full InChI is InChI=1S/C31H38N2O2/c1-4-5-21-32-31(35)29(22-27-9-7-6-8-10-27)33(23-28-17-13-25(3)14-18-28)30(34)20-19-26-15-11-24(2)12-16-26/h6-18,29H,4-5,19-23H2,1-3H3,(H,32,35)/t29-/m1/s1.
What are the key properties of (2R)-N-butyl-2-[(4-methylphenyl)methyl-[3-(4-methylphenyl)propanoyl]amino]-3-phenylpropanamide?
(2R)-N-butyl-2-[(4-methylphenyl)methyl-[3-(4-methylphenyl)propanoyl]amino]-3-phenylpropanamide has a molecular weight of 470.66 g/mol, XLogP of 5.79, 12 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-butyl-2-[(4-methylphenyl)methyl-[3-(4-methylphenyl)propanoyl]amino]-3-phenylpropanamide is sourced from PubChem (CID 100603460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).