(2S)-2-[benzyl-[3-(4-propan-2-ylphenyl)propanoyl]amino]-N-butyl-3-phenylpropanamide

C32H40N2O2 — CID 100584559

IUPAC(2S)-2-[benzyl-[3-(4-propan-2-ylphenyl)propanoyl]amino]-N-butyl-3-phenylpropanamide
SMILESCCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CCc1ccc(C(C)C)cc1
InChIInChI=1S/C32H40N2O2/c1-4-5-22-33-32(36)30(23-27-12-8-6-9-13-27)34(24-28-14-10-7-11-15-28)31(35)21-18-26-16-19-29(20-17-26)25(2)3/h6-17,19-20,25,30H,4-5,18,21-24H2,1-3H3,(H,33,36)/t30-/m0/s1
InChIKeyAXEDTTFLUKFCMX-PMERELPUSA-N
MW484.68 g/mol
LogP6.30
Rot. Bonds13

About (2S)-2-[benzyl-[3-(4-propan-2-ylphenyl)propanoyl]amino]-N-butyl-3-phenylpropanamide

(2S)-2-[benzyl-[3-(4-propan-2-ylphenyl)propanoyl]amino]-N-butyl-3-phenylpropanamide (PubChem CID 100584559) has the molecular formula C32H40N2O2 and a molecular weight of 484.68 g/mol. Its IUPAC name is (2S)-2-[benzyl-[3-(4-propan-2-ylphenyl)propanoyl]amino]-N-butyl-3-phenylpropanamide.

Molecular Properties

Compound Name(2S)-2-[benzyl-[3-(4-propan-2-ylphenyl)propanoyl]amino]-N-butyl-3-phenylpropanamide
PubChem CID100584559
Molecular FormulaC32H40N2O2
Molecular Weight484.68 g/mol
Exact Mass484.31
IUPAC Name(2S)-2-[benzyl-[3-(4-propan-2-ylphenyl)propanoyl]amino]-N-butyl-3-phenylpropanamide
SMILESCCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CCc1ccc(C(C)C)cc1
InChIInChI=1S/C32H40N2O2/c1-4-5-22-33-32(36)30(23-27-12-8-6-9-13-27)34(24-28-14-10-7-11-15-28)31(35)21-18-26-16-19-29(20-17-26)25(2)3/h6-17,19-20,25,30H,4-5,18,21-24H2,1-3H3,(H,33,36)/t30-/m0/s1
InChIKeyAXEDTTFLUKFCMX-PMERELPUSA-N
XLogP6.30
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 ≤ 56.30
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-[(3-chlorophenyl)methyl-[3-(4-propan-2-ylphenyl)propanoyl]amino]-3-phenylpropanamide
CID 100628158
2-[(3-bromophenyl)methyl-[3-(4-propan-2-ylphenyl)propanoyl]amino]-N-butyl-3-phenylpropanamide
CID 133206255
(2R)-N-butyl-2-[(4-methylphenyl)methyl-[3-(4-methylphenyl)propanoyl]amino]-3-phenylpropanamide
CID 100603460
(2R)-N-butyl-2-[(4-chlorophenyl)methyl-[3-(4-ethylphenyl)propanoyl]amino]-3-phenylpropanamide
CID 100640258
N-butyl-2-[3-(4-ethylphenyl)propanoyl-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 133258264
2-[(4-methylphenyl)methyl-[3-(4-propan-2-ylphenyl)propanoyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 133233459
(2S)-2-[(4-bromophenyl)methyl-[3-(4-ethylphenyl)propanoyl]amino]-N-butyl-3-phenylpropanamide
CID 100678999
(2R)-N-butyl-2-[3-(4-tert-butylphenyl)propanoyl-[(4-chlorophenyl)methyl]amino]-3-phenylpropanamide
CID 100638015
N-butyl-2-[(3-chlorophenyl)methyl-(3-phenylpropanoyl)amino]-3-phenylpropanamide
CID 133258674
(2S)-N-butyl-2-[(2-methylphenyl)methyl-(3-phenylpropanoyl)amino]-3-phenylpropanamide
CID 100585894
2-[benzyl-[3-(4-propan-2-ylphenyl)propanoyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 133263599
2-[(4-chlorophenyl)methyl-[3-(4-propan-2-ylphenyl)propanoyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 133265472

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[benzyl-[3-(4-propan-2-ylphenyl)propanoyl]amino]-N-butyl-3-phenylpropanamide?
The IUPAC name of (2S)-2-[benzyl-[3-(4-propan-2-ylphenyl)propanoyl]amino]-N-butyl-3-phenylpropanamide (CID 100584559) is (2S)-2-[benzyl-[3-(4-propan-2-ylphenyl)propanoyl]amino]-N-butyl-3-phenylpropanamide.
What is the SMILES notation for (2S)-2-[benzyl-[3-(4-propan-2-ylphenyl)propanoyl]amino]-N-butyl-3-phenylpropanamide?
The canonical SMILES for (2S)-2-[benzyl-[3-(4-propan-2-ylphenyl)propanoyl]amino]-N-butyl-3-phenylpropanamide is CCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CCc1ccc(C(C)C)cc1.
What is the InChIKey of (2S)-2-[benzyl-[3-(4-propan-2-ylphenyl)propanoyl]amino]-N-butyl-3-phenylpropanamide?
The InChIKey is AXEDTTFLUKFCMX-PMERELPUSA-N. The full InChI is InChI=1S/C32H40N2O2/c1-4-5-22-33-32(36)30(23-27-12-8-6-9-13-27)34(24-28-14-10-7-11-15-28)31(35)21-18-26-16-19-29(20-17-26)25(2)3/h6-17,19-20,25,30H,4-5,18,21-24H2,1-3H3,(H,33,36)/t30-/m0/s1.
What are the key properties of (2S)-2-[benzyl-[3-(4-propan-2-ylphenyl)propanoyl]amino]-N-butyl-3-phenylpropanamide?
(2S)-2-[benzyl-[3-(4-propan-2-ylphenyl)propanoyl]amino]-N-butyl-3-phenylpropanamide has a molecular weight of 484.68 g/mol, XLogP of 6.30, 13 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[benzyl-[3-(4-propan-2-ylphenyl)propanoyl]amino]-N-butyl-3-phenylpropanamide is sourced from PubChem (CID 100584559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).