N-butan-2-yl-2-[(2-methylphenyl)methyl-[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]-3-phenylpropanamide

C31H38N2O2S — CID 133227081

IUPACN-butan-2-yl-2-[(2-methylphenyl)methyl-[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]-3-phenylpropanamide
SMILESCCC(C)NC(=O)C(Cc1ccccc1)N(Cc1ccccc1C)C(=O)CSCc1ccccc1C
InChIInChI=1S/C31H38N2O2S/c1-5-25(4)32-31(35)29(19-26-15-7-6-8-16-26)33(20-27-17-11-9-13-23(27)2)30(34)22-36-21-28-18-12-10-14-24(28)3/h6-18,25,29H,5,19-22H2,1-4H3,(H,32,35)
InChIKeyJPOREZUTBVHWSA-UHFFFAOYSA-N
MW502.72 g/mol
LogP6.09
Rot. Bonds12

About N-butan-2-yl-2-[(2-methylphenyl)methyl-[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]-3-phenylpropanamide

N-butan-2-yl-2-[(2-methylphenyl)methyl-[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]-3-phenylpropanamide (PubChem CID 133227081) has the molecular formula C31H38N2O2S and a molecular weight of 502.72 g/mol. Its IUPAC name is N-butan-2-yl-2-[(2-methylphenyl)methyl-[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]-3-phenylpropanamide.

Molecular Properties

Compound NameN-butan-2-yl-2-[(2-methylphenyl)methyl-[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]-3-phenylpropanamide
PubChem CID133227081
Molecular FormulaC31H38N2O2S
Molecular Weight502.72 g/mol
Exact Mass502.27
IUPAC NameN-butan-2-yl-2-[(2-methylphenyl)methyl-[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]-3-phenylpropanamide
SMILESCCC(C)NC(=O)C(Cc1ccccc1)N(Cc1ccccc1C)C(=O)CSCc1ccccc1C
InChIInChI=1S/C31H38N2O2S/c1-5-25(4)32-31(35)29(19-26-15-7-6-8-16-26)33(20-27-17-11-9-13-23(27)2)30(34)22-36-21-28-18-12-10-14-24(28)3/h6-18,25,29H,5,19-22H2,1-4H3,(H,32,35)
InChIKeyJPOREZUTBVHWSA-UHFFFAOYSA-N
XLogP6.09
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 ≤ 56.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-[(2-methylphenyl)methyl-[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 100742236
2-[benzyl-(2-benzylsulfanylacetyl)amino]-N-butan-2-yl-3-phenylpropanamide
CID 133226746
N-butan-2-yl-2-[3,3-diphenylpropanoyl-[(2-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 133227330
2-[benzyl-[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]-N-ethyl-3-phenylpropanamide
CID 132614137
(2S)-2-[[2-[(4-bromophenyl)methylsulfanyl]acetyl]-[(2-methylphenyl)methyl]amino]-N-[(2S)-butan-2-yl]butanamide
CID 100655333
2-[[2-[(4-fluorophenyl)methylsulfanyl]acetyl]-[(2-methylphenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 133195715
N-butan-2-yl-2-[(2-fluorophenyl)methyl-[2-[(4-fluorophenyl)methylsulfanyl]acetyl]amino]-3-phenylpropanamide
CID 133234107
N-butan-2-yl-2-[[2-[(2-chlorophenyl)methylsulfanyl]acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 133227416
2-[benzyl-[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]-N-butyl-3-phenylpropanamide
CID 133152403
2-[[2-[(2,6-dichlorophenyl)methylsulfanyl]acetyl]-[(2-methylphenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 133195464
2-[(4-bromophenyl)methyl-[2-[(4-bromophenyl)methylsulfanyl]acetyl]amino]-N-butan-2-yl-3-phenylpropanamide
CID 133228778
N-butan-2-yl-2-[(2-methylphenyl)methyl-[3-(4-methylphenyl)propanoyl]amino]-3-phenylpropanamide
CID 133227290

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-2-[(2-methylphenyl)methyl-[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]-3-phenylpropanamide?
The IUPAC name of N-butan-2-yl-2-[(2-methylphenyl)methyl-[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]-3-phenylpropanamide (CID 133227081) is N-butan-2-yl-2-[(2-methylphenyl)methyl-[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]-3-phenylpropanamide.
What is the SMILES notation for N-butan-2-yl-2-[(2-methylphenyl)methyl-[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]-3-phenylpropanamide?
The canonical SMILES for N-butan-2-yl-2-[(2-methylphenyl)methyl-[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]-3-phenylpropanamide is CCC(C)NC(=O)C(Cc1ccccc1)N(Cc1ccccc1C)C(=O)CSCc1ccccc1C.
What is the InChIKey of N-butan-2-yl-2-[(2-methylphenyl)methyl-[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]-3-phenylpropanamide?
The InChIKey is JPOREZUTBVHWSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38N2O2S/c1-5-25(4)32-31(35)29(19-26-15-7-6-8-16-26)33(20-27-17-11-9-13-23(27)2)30(34)22-36-21-28-18-12-10-14-24(28)3/h6-18,25,29H,5,19-22H2,1-4H3,(H,32,35).
What are the key properties of N-butan-2-yl-2-[(2-methylphenyl)methyl-[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]-3-phenylpropanamide?
N-butan-2-yl-2-[(2-methylphenyl)methyl-[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]-3-phenylpropanamide has a molecular weight of 502.72 g/mol, XLogP of 6.09, 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-[(2-methylphenyl)methyl-[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]-3-phenylpropanamide is sourced from PubChem (CID 133227081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).