(2S)-N-butyl-2-[(2-methylphenyl)methyl-[2-(4-methylphenyl)sulfanylacetyl]amino]-3-phenylpropanamide

C30H36N2O2S — CID 100585599

IUPAC(2S)-N-butyl-2-[(2-methylphenyl)methyl-[2-(4-methylphenyl)sulfanylacetyl]amino]-3-phenylpropanamide
SMILESCCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)CSc1ccc(C)cc1
InChIInChI=1S/C30H36N2O2S/c1-4-5-19-31-30(34)28(20-25-12-7-6-8-13-25)32(21-26-14-10-9-11-24(26)3)29(33)22-35-27-17-15-23(2)16-18-27/h6-18,28H,4-5,19-22H2,1-3H3,(H,31,34)/t28-/m0/s1
InChIKeyIJXYFZQIOJYPPL-NDEPHWFRSA-N
MW488.70 g/mol
LogP5.95
Rot. Bonds12

About (2S)-N-butyl-2-[(2-methylphenyl)methyl-[2-(4-methylphenyl)sulfanylacetyl]amino]-3-phenylpropanamide

(2S)-N-butyl-2-[(2-methylphenyl)methyl-[2-(4-methylphenyl)sulfanylacetyl]amino]-3-phenylpropanamide (PubChem CID 100585599) has the molecular formula C30H36N2O2S and a molecular weight of 488.70 g/mol. Its IUPAC name is (2S)-N-butyl-2-[(2-methylphenyl)methyl-[2-(4-methylphenyl)sulfanylacetyl]amino]-3-phenylpropanamide.

Molecular Properties

Compound Name(2S)-N-butyl-2-[(2-methylphenyl)methyl-[2-(4-methylphenyl)sulfanylacetyl]amino]-3-phenylpropanamide
PubChem CID100585599
Molecular FormulaC30H36N2O2S
Molecular Weight488.70 g/mol
Exact Mass488.25
IUPAC Name(2S)-N-butyl-2-[(2-methylphenyl)methyl-[2-(4-methylphenyl)sulfanylacetyl]amino]-3-phenylpropanamide
SMILESCCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)CSc1ccc(C)cc1
InChIInChI=1S/C30H36N2O2S/c1-4-5-19-31-30(34)28(20-25-12-7-6-8-13-25)32(21-26-14-10-9-11-24(26)3)29(33)22-35-27-17-15-23(2)16-18-27/h6-18,28H,4-5,19-22H2,1-3H3,(H,31,34)/t28-/m0/s1
InChIKeyIJXYFZQIOJYPPL-NDEPHWFRSA-N
XLogP5.95
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.70
LogP ≤ 55.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2S)-N-butyl-2-[(2-methylphenyl)methyl-[2-(4-methylphenyl)sulfanylacetyl]amino]-3-phenylpropanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[2-(4-chlorophenyl)sulfanylacetyl]-[(2-methylphenyl)methyl]amino]-3-phenyl-N-propylpropanamide
CID 132618703
(2S)-2-[(2-benzylsulfanylacetyl)-[(2-methylphenyl)methyl]amino]-N-butyl-3-phenylpropanamide
CID 100585637
(2R)-N-butyl-2-[[2-(2-methylphenyl)acetyl]-[(2-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 100591442
2-[(4-methylphenyl)methyl-(2-phenylsulfanylacetyl)amino]-3-phenyl-N-propylpropanamide
CID 132614152
(2S)-2-[(2-methylphenyl)methyl-[2-(4-methylphenyl)sulfanylacetyl]amino]-N-propylbutanamide
CID 100543431
(2S)-N-butyl-2-[[2-(4-chlorophenyl)sulfanylacetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide
CID 100642358
(2R)-N-butyl-2-[(4-methylphenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]-3-phenylpropanamide
CID 100598984
2-[benzyl-[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]-N-butyl-3-phenylpropanamide
CID 133152403
(2S)-N-butyl-2-[(2-methylphenyl)methyl-(3-phenylpropanoyl)amino]-3-phenylpropanamide
CID 100585894
(2S)-2-[benzyl-[2-(2-methylphenyl)acetyl]amino]-N-butyl-3-phenylpropanamide
CID 100585388
(2S)-N-butyl-2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]-[(2-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 100585741
N-butyl-2-[(4-methylphenyl)methyl-(2-phenylacetyl)amino]-3-phenylpropanamide
CID 133153411

Frequently Asked Questions

What is the IUPAC name of (2S)-N-butyl-2-[(2-methylphenyl)methyl-[2-(4-methylphenyl)sulfanylacetyl]amino]-3-phenylpropanamide?
The IUPAC name of (2S)-N-butyl-2-[(2-methylphenyl)methyl-[2-(4-methylphenyl)sulfanylacetyl]amino]-3-phenylpropanamide (CID 100585599) is (2S)-N-butyl-2-[(2-methylphenyl)methyl-[2-(4-methylphenyl)sulfanylacetyl]amino]-3-phenylpropanamide.
What is the SMILES notation for (2S)-N-butyl-2-[(2-methylphenyl)methyl-[2-(4-methylphenyl)sulfanylacetyl]amino]-3-phenylpropanamide?
The canonical SMILES for (2S)-N-butyl-2-[(2-methylphenyl)methyl-[2-(4-methylphenyl)sulfanylacetyl]amino]-3-phenylpropanamide is CCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)CSc1ccc(C)cc1.
What is the InChIKey of (2S)-N-butyl-2-[(2-methylphenyl)methyl-[2-(4-methylphenyl)sulfanylacetyl]amino]-3-phenylpropanamide?
The InChIKey is IJXYFZQIOJYPPL-NDEPHWFRSA-N. The full InChI is InChI=1S/C30H36N2O2S/c1-4-5-19-31-30(34)28(20-25-12-7-6-8-13-25)32(21-26-14-10-9-11-24(26)3)29(33)22-35-27-17-15-23(2)16-18-27/h6-18,28H,4-5,19-22H2,1-3H3,(H,31,34)/t28-/m0/s1.
What are the key properties of (2S)-N-butyl-2-[(2-methylphenyl)methyl-[2-(4-methylphenyl)sulfanylacetyl]amino]-3-phenylpropanamide?
(2S)-N-butyl-2-[(2-methylphenyl)methyl-[2-(4-methylphenyl)sulfanylacetyl]amino]-3-phenylpropanamide has a molecular weight of 488.70 g/mol, XLogP of 5.95, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-butyl-2-[(2-methylphenyl)methyl-[2-(4-methylphenyl)sulfanylacetyl]amino]-3-phenylpropanamide is sourced from PubChem (CID 100585599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).