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

C30H36N2O2 — CID 100598428

IUPAC(2S)-N-butyl-2-[[2-(3-methylphenyl)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide
SMILESCCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)Cc1cccc(C)c1
InChIInChI=1S/C30H36N2O2/c1-4-5-17-31-30(34)28(20-25-13-7-6-8-14-25)32(22-27-16-10-12-24(3)19-27)29(33)21-26-15-9-11-23(2)18-26/h6-16,18-19,28H,4-5,17,20-22H2,1-3H3,(H,31,34)/t28-/m0/s1
InChIKeyNOEJZZVFBLQCMX-NDEPHWFRSA-N
MW456.63 g/mol
LogP5.40
Rot. Bonds11

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

(2S)-N-butyl-2-[[2-(3-methylphenyl)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide (PubChem CID 100598428) has the molecular formula C30H36N2O2 and a molecular weight of 456.63 g/mol. Its IUPAC name is (2S)-N-butyl-2-[[2-(3-methylphenyl)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide.

Molecular Properties

Compound Name(2S)-N-butyl-2-[[2-(3-methylphenyl)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide
PubChem CID100598428
Molecular FormulaC30H36N2O2
Molecular Weight456.63 g/mol
Exact Mass456.28
IUPAC Name(2S)-N-butyl-2-[[2-(3-methylphenyl)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide
SMILESCCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)Cc1cccc(C)c1
InChIInChI=1S/C30H36N2O2/c1-4-5-17-31-30(34)28(20-25-13-7-6-8-14-25)32(22-27-16-10-12-24(3)19-27)29(33)21-26-15-9-11-23(2)18-26/h6-16,18-19,28H,4-5,17,20-22H2,1-3H3,(H,31,34)/t28-/m0/s1
InChIKeyNOEJZZVFBLQCMX-NDEPHWFRSA-N
XLogP5.40
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.63
LogP ≤ 55.40
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-methylphenyl)methyl-propanoylamino]-3-phenylpropanamide
CID 100598179
N-butyl-2-[(3-methoxyphenyl)methyl-[2-(3-methylphenyl)acetyl]amino]-3-phenylpropanamide
CID 133206922
(2S)-N-butyl-2-[[2-(2,6-dichlorophenyl)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 100598379
N-butyl-2-[[2-(2,6-dichlorophenyl)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 133153400
2-[[2-(3-chlorophenyl)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenyl-N-propylpropanamide
CID 132614435
2-[[2-(3-methylphenyl)acetyl]-[(2-methylphenyl)methyl]amino]-3-phenyl-N-propylpropanamide
CID 132611964
N-butyl-2-[(4-methylphenyl)methyl-(2-phenylacetyl)amino]-3-phenylpropanamide
CID 133153411
(2R)-2-[(3-methylphenyl)methyl-(2-phenylacetyl)amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 100745901
N-butyl-2-[3-(2-chlorophenyl)propanoyl-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 133153363
(2S)-2-[benzyl-[2-(3-chlorophenyl)acetyl]amino]-N-butyl-3-phenylpropanamide
CID 100585298
N-methyl-2-[(3-methylphenyl)methyl-(2-phenylacetyl)amino]-3-phenylpropanamide
CID 132763603
2-[[2-(3,5-dimethylphenyl)acetyl]-[(3-methylphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 133233173

Frequently Asked Questions

What is the IUPAC name of (2S)-N-butyl-2-[[2-(3-methylphenyl)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide?
The IUPAC name of (2S)-N-butyl-2-[[2-(3-methylphenyl)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide (CID 100598428) is (2S)-N-butyl-2-[[2-(3-methylphenyl)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide.
What is the SMILES notation for (2S)-N-butyl-2-[[2-(3-methylphenyl)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide?
The canonical SMILES for (2S)-N-butyl-2-[[2-(3-methylphenyl)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide is CCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)Cc1cccc(C)c1.
What is the InChIKey of (2S)-N-butyl-2-[[2-(3-methylphenyl)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide?
The InChIKey is NOEJZZVFBLQCMX-NDEPHWFRSA-N. The full InChI is InChI=1S/C30H36N2O2/c1-4-5-17-31-30(34)28(20-25-13-7-6-8-14-25)32(22-27-16-10-12-24(3)19-27)29(33)21-26-15-9-11-23(2)18-26/h6-16,18-19,28H,4-5,17,20-22H2,1-3H3,(H,31,34)/t28-/m0/s1.
What are the key properties of (2S)-N-butyl-2-[[2-(3-methylphenyl)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide?
(2S)-N-butyl-2-[[2-(3-methylphenyl)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide has a molecular weight of 456.63 g/mol, XLogP of 5.40, 11 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-(3-methylphenyl)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide is sourced from PubChem (CID 100598428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).