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

C32H40N2O2 — CID 100590410

IUPAC(2R)-N-butyl-2-[3-(4-ethylphenyl)propanoyl-[(2-methylphenyl)methyl]amino]-3-phenylpropanamide
SMILESCCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)CCc1ccc(CC)cc1
InChIInChI=1S/C32H40N2O2/c1-4-6-22-33-32(36)30(23-28-13-8-7-9-14-28)34(24-29-15-11-10-12-25(29)3)31(35)21-20-27-18-16-26(5-2)17-19-27/h7-19,30H,4-6,20-24H2,1-3H3,(H,33,36)/t30-/m1/s1
InChIKeyAUKDXJHSXKKBNU-SSEXGKCCSA-N
MW484.68 g/mol
LogP6.05
Rot. Bonds13

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

(2R)-N-butyl-2-[3-(4-ethylphenyl)propanoyl-[(2-methylphenyl)methyl]amino]-3-phenylpropanamide (PubChem CID 100590410) has the molecular formula C32H40N2O2 and a molecular weight of 484.68 g/mol. Its IUPAC name is (2R)-N-butyl-2-[3-(4-ethylphenyl)propanoyl-[(2-methylphenyl)methyl]amino]-3-phenylpropanamide.

Molecular Properties

Compound Name(2R)-N-butyl-2-[3-(4-ethylphenyl)propanoyl-[(2-methylphenyl)methyl]amino]-3-phenylpropanamide
PubChem CID100590410
Molecular FormulaC32H40N2O2
Molecular Weight484.68 g/mol
Exact Mass484.31
IUPAC Name(2R)-N-butyl-2-[3-(4-ethylphenyl)propanoyl-[(2-methylphenyl)methyl]amino]-3-phenylpropanamide
SMILESCCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)CCc1ccc(CC)cc1
InChIInChI=1S/C32H40N2O2/c1-4-6-22-33-32(36)30(23-28-13-8-7-9-14-28)34(24-29-15-11-10-12-25(29)3)31(35)21-20-27-18-16-26(5-2)17-19-27/h7-19,30H,4-6,20-24H2,1-3H3,(H,33,36)/t30-/m1/s1
InChIKeyAUKDXJHSXKKBNU-SSEXGKCCSA-N
XLogP6.05
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.68
LogP ≤ 56.05
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

(2S)-N-butyl-2-[(2-methylphenyl)methyl-(3-phenylpropanoyl)amino]-3-phenylpropanamide
CID 100585894
N-butyl-2-[3-(4-ethylphenyl)propanoyl-[(2-methylphenyl)methyl]amino]butanamide
CID 132709520
N-butyl-2-[3-(4-ethylphenyl)propanoyl-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 133258264
N-butyl-2-[3-(4-ethylphenyl)propanoyl-[(2-methylphenyl)methyl]amino]propanamide
CID 132706662
(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
2-[3-(4-ethylphenyl)propanoyl-[(2-methylphenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 133195722
(2R)-N-butyl-2-[(4-methylphenyl)methyl-[3-(4-methylphenyl)propanoyl]amino]-3-phenylpropanamide
CID 100603460
(2R)-N-butyl-2-[[2-(2-methylphenyl)acetyl]-[(2-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 100591442
(2R)-N-butyl-2-[3-(3,4-dimethoxyphenyl)propanoyl-[(2-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 100590354
2-[(3-bromophenyl)methyl-[3-(4-ethylphenyl)propanoyl]amino]-N-butyl-3-phenylpropanamide
CID 133206254
N-butyl-2-[(2,6-dichlorophenyl)methyl-[3-(4-ethylphenyl)propanoyl]amino]-3-phenylpropanamide
CID 133204441

Frequently Asked Questions

What is the IUPAC name of (2R)-N-butyl-2-[3-(4-ethylphenyl)propanoyl-[(2-methylphenyl)methyl]amino]-3-phenylpropanamide?
The IUPAC name of (2R)-N-butyl-2-[3-(4-ethylphenyl)propanoyl-[(2-methylphenyl)methyl]amino]-3-phenylpropanamide (CID 100590410) is (2R)-N-butyl-2-[3-(4-ethylphenyl)propanoyl-[(2-methylphenyl)methyl]amino]-3-phenylpropanamide.
What is the SMILES notation for (2R)-N-butyl-2-[3-(4-ethylphenyl)propanoyl-[(2-methylphenyl)methyl]amino]-3-phenylpropanamide?
The canonical SMILES for (2R)-N-butyl-2-[3-(4-ethylphenyl)propanoyl-[(2-methylphenyl)methyl]amino]-3-phenylpropanamide is CCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)CCc1ccc(CC)cc1.
What is the InChIKey of (2R)-N-butyl-2-[3-(4-ethylphenyl)propanoyl-[(2-methylphenyl)methyl]amino]-3-phenylpropanamide?
The InChIKey is AUKDXJHSXKKBNU-SSEXGKCCSA-N. The full InChI is InChI=1S/C32H40N2O2/c1-4-6-22-33-32(36)30(23-28-13-8-7-9-14-28)34(24-29-15-11-10-12-25(29)3)31(35)21-20-27-18-16-26(5-2)17-19-27/h7-19,30H,4-6,20-24H2,1-3H3,(H,33,36)/t30-/m1/s1.
What are the key properties of (2R)-N-butyl-2-[3-(4-ethylphenyl)propanoyl-[(2-methylphenyl)methyl]amino]-3-phenylpropanamide?
(2R)-N-butyl-2-[3-(4-ethylphenyl)propanoyl-[(2-methylphenyl)methyl]amino]-3-phenylpropanamide has a molecular weight of 484.68 g/mol, XLogP of 6.05, 13 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-butyl-2-[3-(4-ethylphenyl)propanoyl-[(2-methylphenyl)methyl]amino]-3-phenylpropanamide is sourced from PubChem (CID 100590410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).