(2S)-N-butyl-2-[(2-methylphenyl)methyl-(3-phenylpropanoyl)amino]-3-phenylpropanamide

C30H36N2O2 — CID 100585894

IUPAC(2S)-N-butyl-2-[(2-methylphenyl)methyl-(3-phenylpropanoyl)amino]-3-phenylpropanamide
SMILESCCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)CCc1ccccc1
InChIInChI=1S/C30H36N2O2/c1-3-4-21-31-30(34)28(22-26-16-9-6-10-17-26)32(23-27-18-12-11-13-24(27)2)29(33)20-19-25-14-7-5-8-15-25/h5-18,28H,3-4,19-23H2,1-2H3,(H,31,34)/t28-/m0/s1
InChIKeyRSUKEASFEDEZJI-NDEPHWFRSA-N
MW456.63 g/mol
LogP5.48
Rot. Bonds12

About (2S)-N-butyl-2-[(2-methylphenyl)methyl-(3-phenylpropanoyl)amino]-3-phenylpropanamide

(2S)-N-butyl-2-[(2-methylphenyl)methyl-(3-phenylpropanoyl)amino]-3-phenylpropanamide (PubChem CID 100585894) has the molecular formula C30H36N2O2 and a molecular weight of 456.63 g/mol. Its IUPAC name is (2S)-N-butyl-2-[(2-methylphenyl)methyl-(3-phenylpropanoyl)amino]-3-phenylpropanamide.

Molecular Properties

Compound Name(2S)-N-butyl-2-[(2-methylphenyl)methyl-(3-phenylpropanoyl)amino]-3-phenylpropanamide
PubChem CID100585894
Molecular FormulaC30H36N2O2
Molecular Weight456.63 g/mol
Exact Mass456.28
IUPAC Name(2S)-N-butyl-2-[(2-methylphenyl)methyl-(3-phenylpropanoyl)amino]-3-phenylpropanamide
SMILESCCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)CCc1ccccc1
InChIInChI=1S/C30H36N2O2/c1-3-4-21-31-30(34)28(22-26-16-9-6-10-17-26)32(23-27-18-12-11-13-24(27)2)29(33)20-19-25-14-7-5-8-15-25/h5-18,28H,3-4,19-23H2,1-2H3,(H,31,34)/t28-/m0/s1
InChIKeyRSUKEASFEDEZJI-NDEPHWFRSA-N
XLogP5.48
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.63
LogP ≤ 55.48
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

(2R)-N-butyl-2-[3-(4-ethylphenyl)propanoyl-[(2-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 100590410
(2R)-N-butyl-2-[[2-(2-methylphenyl)acetyl]-[(2-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 100591442
(2R)-N-butyl-2-[(4-methylphenyl)methyl-[3-(4-methylphenyl)propanoyl]amino]-3-phenylpropanamide
CID 100603460
(2R)-N-butyl-2-[3-(3,4-dimethoxyphenyl)propanoyl-[(2-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 100590354
(2S)-2-[benzyl-[2-(2-methylphenyl)acetyl]amino]-N-butyl-3-phenylpropanamide
CID 100585388
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
(2S)-2-[(2-benzylsulfanylacetyl)-[(2-methylphenyl)methyl]amino]-N-butyl-3-phenylpropanamide
CID 100585637
(2S)-2-[benzyl-[3-(4-propan-2-ylphenyl)propanoyl]amino]-N-butyl-3-phenylpropanamide
CID 100584559
(2S)-2-[benzyl(3-naphthalen-1-ylpropanoyl)amino]-N-butyl-3-phenylpropanamide
CID 100584985
(2S)-N-butyl-2-[(2,4-dichlorophenyl)methyl-(3-phenylpropanoyl)amino]-3-phenylpropanamide
CID 100681260
2-[(3-bromophenyl)methyl-(3-phenylpropanoyl)amino]-N-butyl-3-phenylpropanamide
CID 133232432

Frequently Asked Questions

What is the IUPAC name of (2S)-N-butyl-2-[(2-methylphenyl)methyl-(3-phenylpropanoyl)amino]-3-phenylpropanamide?
The IUPAC name of (2S)-N-butyl-2-[(2-methylphenyl)methyl-(3-phenylpropanoyl)amino]-3-phenylpropanamide (CID 100585894) is (2S)-N-butyl-2-[(2-methylphenyl)methyl-(3-phenylpropanoyl)amino]-3-phenylpropanamide.
What is the SMILES notation for (2S)-N-butyl-2-[(2-methylphenyl)methyl-(3-phenylpropanoyl)amino]-3-phenylpropanamide?
The canonical SMILES for (2S)-N-butyl-2-[(2-methylphenyl)methyl-(3-phenylpropanoyl)amino]-3-phenylpropanamide is CCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)CCc1ccccc1.
What is the InChIKey of (2S)-N-butyl-2-[(2-methylphenyl)methyl-(3-phenylpropanoyl)amino]-3-phenylpropanamide?
The InChIKey is RSUKEASFEDEZJI-NDEPHWFRSA-N. The full InChI is InChI=1S/C30H36N2O2/c1-3-4-21-31-30(34)28(22-26-16-9-6-10-17-26)32(23-27-18-12-11-13-24(27)2)29(33)20-19-25-14-7-5-8-15-25/h5-18,28H,3-4,19-23H2,1-2H3,(H,31,34)/t28-/m0/s1.
What are the key properties of (2S)-N-butyl-2-[(2-methylphenyl)methyl-(3-phenylpropanoyl)amino]-3-phenylpropanamide?
(2S)-N-butyl-2-[(2-methylphenyl)methyl-(3-phenylpropanoyl)amino]-3-phenylpropanamide has a molecular weight of 456.63 g/mol, XLogP of 5.48, 12 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-butyl-2-[(2-methylphenyl)methyl-(3-phenylpropanoyl)amino]-3-phenylpropanamide is sourced from PubChem (CID 100585894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).