N-butan-2-yl-2-[(4-methylphenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]-3-phenylpropanamide

C31H38N2O2S — CID 133227759

IUPACN-butan-2-yl-2-[(4-methylphenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]-3-phenylpropanamide
SMILESCCC(C)NC(=O)C(Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)CCSc1ccc(C)cc1
InChIInChI=1S/C31H38N2O2S/c1-5-25(4)32-31(35)29(21-26-9-7-6-8-10-26)33(22-27-15-11-23(2)12-16-27)30(34)19-20-36-28-17-13-24(3)14-18-28/h6-18,25,29H,5,19-22H2,1-4H3,(H,32,35)
InChIKeyROBMOSNJIFCLMG-UHFFFAOYSA-N
MW502.72 g/mol
LogP6.34
Rot. Bonds12

About N-butan-2-yl-2-[(4-methylphenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]-3-phenylpropanamide

N-butan-2-yl-2-[(4-methylphenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]-3-phenylpropanamide (PubChem CID 133227759) has the molecular formula C31H38N2O2S and a molecular weight of 502.72 g/mol. Its IUPAC name is N-butan-2-yl-2-[(4-methylphenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]-3-phenylpropanamide.

Molecular Properties

Compound NameN-butan-2-yl-2-[(4-methylphenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]-3-phenylpropanamide
PubChem CID133227759
Molecular FormulaC31H38N2O2S
Molecular Weight502.72 g/mol
Exact Mass502.27
IUPAC NameN-butan-2-yl-2-[(4-methylphenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]-3-phenylpropanamide
SMILESCCC(C)NC(=O)C(Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)CCSc1ccc(C)cc1
InChIInChI=1S/C31H38N2O2S/c1-5-25(4)32-31(35)29(21-26-9-7-6-8-10-26)33(22-27-15-11-23(2)12-16-27)30(34)19-20-36-28-17-13-24(3)14-18-28/h6-18,25,29H,5,19-22H2,1-4H3,(H,32,35)
InChIKeyROBMOSNJIFCLMG-UHFFFAOYSA-N
XLogP6.34
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.72
LogP ≤ 56.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-[benzyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]-N-[(2S)-butan-2-yl]propanamide
CID 100516374
(2R)-N-butyl-2-[(4-methylphenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]-3-phenylpropanamide
CID 100598984
N-butan-2-yl-2-[3-(4-chlorophenyl)sulfanylpropanoyl-[(4-methylphenyl)methyl]amino]butanamide
CID 132719867
(2S)-N-[(2S)-butan-2-yl]-2-[3-(4-chlorophenyl)sulfanylpropanoyl-[(4-methylphenyl)methyl]amino]butanamide
CID 100678202
(2S)-N-[(2S)-butan-2-yl]-2-[(4-fluorophenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]butanamide
CID 100709385
(2S)-2-[benzyl-[3-(4-chlorophenyl)sulfanylpropanoyl]amino]-N-[(2S)-butan-2-yl]butanamide
CID 100641578
2-[3-(4-chlorophenyl)sulfanylpropanoyl-[(4-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide
CID 132616909
N-[1-(butan-2-ylamino)-1-oxo-3-phenylpropan-2-yl]-4-(4-chlorophenyl)sulfanyl-N-[(3-methylphenyl)methyl]butanamide
CID 133227713
(2S)-N-[(2R)-butan-2-yl]-2-[(3-methylphenyl)methyl-(3-phenylsulfanylpropanoyl)amino]butanamide
CID 100667706
(2S)-N-[(2R)-butan-2-yl]-2-[(4-fluorophenyl)methyl-(3-phenylsulfanylpropanoyl)amino]butanamide
CID 100709260
2-[(2-fluorophenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 133262355
2-[(2-chlorophenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 133192355

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-2-[(4-methylphenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]-3-phenylpropanamide?
The IUPAC name of N-butan-2-yl-2-[(4-methylphenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]-3-phenylpropanamide (CID 133227759) is N-butan-2-yl-2-[(4-methylphenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]-3-phenylpropanamide.
What is the SMILES notation for N-butan-2-yl-2-[(4-methylphenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]-3-phenylpropanamide?
The canonical SMILES for N-butan-2-yl-2-[(4-methylphenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]-3-phenylpropanamide is CCC(C)NC(=O)C(Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)CCSc1ccc(C)cc1.
What is the InChIKey of N-butan-2-yl-2-[(4-methylphenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]-3-phenylpropanamide?
The InChIKey is ROBMOSNJIFCLMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38N2O2S/c1-5-25(4)32-31(35)29(21-26-9-7-6-8-10-26)33(22-27-15-11-23(2)12-16-27)30(34)19-20-36-28-17-13-24(3)14-18-28/h6-18,25,29H,5,19-22H2,1-4H3,(H,32,35).
What are the key properties of N-butan-2-yl-2-[(4-methylphenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]-3-phenylpropanamide?
N-butan-2-yl-2-[(4-methylphenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]-3-phenylpropanamide has a molecular weight of 502.72 g/mol, XLogP of 6.34, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-2-[(4-methylphenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]-3-phenylpropanamide is sourced from PubChem (CID 133227759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).