N-tert-butyl-2-[(4-methoxyphenyl)methyl-(3-phenylsulfanylpropanoyl)amino]butanamide

C25H34N2O3S — CID 132612002

IUPACN-tert-butyl-2-[(4-methoxyphenyl)methyl-(3-phenylsulfanylpropanoyl)amino]butanamide
SMILESCCC(C(=O)NC(C)(C)C)N(Cc1ccc(OC)cc1)C(=O)CCSc1ccccc1
InChIInChI=1S/C25H34N2O3S/c1-6-22(24(29)26-25(2,3)4)27(18-19-12-14-20(30-5)15-13-19)23(28)16-17-31-21-10-8-7-9-11-21/h7-15,22H,6,16-18H2,1-5H3,(H,26,29)
InChIKeyWTALOUHWTMWFQD-UHFFFAOYSA-N
MW442.63 g/mol
LogP4.90
Rot. Bonds10

About N-tert-butyl-2-[(4-methoxyphenyl)methyl-(3-phenylsulfanylpropanoyl)amino]butanamide

N-tert-butyl-2-[(4-methoxyphenyl)methyl-(3-phenylsulfanylpropanoyl)amino]butanamide (PubChem CID 132612002) has the molecular formula C25H34N2O3S and a molecular weight of 442.63 g/mol. Its IUPAC name is N-tert-butyl-2-[(4-methoxyphenyl)methyl-(3-phenylsulfanylpropanoyl)amino]butanamide.

Molecular Properties

Compound NameN-tert-butyl-2-[(4-methoxyphenyl)methyl-(3-phenylsulfanylpropanoyl)amino]butanamide
PubChem CID132612002
Molecular FormulaC25H34N2O3S
Molecular Weight442.63 g/mol
Exact Mass442.23
IUPAC NameN-tert-butyl-2-[(4-methoxyphenyl)methyl-(3-phenylsulfanylpropanoyl)amino]butanamide
SMILESCCC(C(=O)NC(C)(C)C)N(Cc1ccc(OC)cc1)C(=O)CCSc1ccccc1
InChIInChI=1S/C25H34N2O3S/c1-6-22(24(29)26-25(2,3)4)27(18-19-12-14-20(30-5)15-13-19)23(28)16-17-31-21-10-8-7-9-11-21/h7-15,22H,6,16-18H2,1-5H3,(H,26,29)
InChIKeyWTALOUHWTMWFQD-UHFFFAOYSA-N
XLogP4.90
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.63
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-tert-butyl-2-[3-(4-chlorophenyl)sulfanylpropanoyl-[(4-methoxyphenyl)methyl]amino]butanamide
CID 132616322
(2S)-2-[(4-methoxyphenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]-N-propylbutanamide
CID 100613168
N-tert-butyl-2-[(4-chlorophenyl)methyl-(2-phenylsulfanylacetyl)amino]butanamide
CID 132712333
N-tert-butyl-2-[3-(4-chlorophenyl)sulfanylpropanoyl-[(4-methoxyphenyl)methyl]amino]propanamide
CID 132720364
N-tert-butyl-2-[(4-chlorophenyl)methyl-[2-(4-methoxyphenyl)acetyl]amino]butanamide
CID 132711821
(2S)-2-[(3-methoxyphenyl)methyl-(3-phenylsulfanylpropanoyl)amino]-N-propylbutanamide
CID 100604462
N-butyl-2-[3-(4-chlorophenyl)sulfanylpropanoyl-[(4-methoxyphenyl)methyl]amino]butanamide
CID 132724149
N-tert-butyl-2-[4-(4-chlorophenyl)sulfanylbutanoyl-[(3-methoxyphenyl)methyl]amino]butanamide
CID 132618120
2-[(4-methylphenyl)methyl-(3-phenylsulfanylpropanoyl)amino]-N-propylbutanamide
CID 132664266
N-tert-butyl-2-[(4-fluorophenyl)methyl-[2-(4-methoxyphenyl)acetyl]amino]butanamide
CID 132707963
(2R)-2-[(4-fluorophenyl)methyl-(3-phenylsulfanylpropanoyl)amino]-N-propylbutanamide
CID 100577478
N-cyclopentyl-2-[(4-methoxyphenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]butanamide
CID 132615290

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[(4-methoxyphenyl)methyl-(3-phenylsulfanylpropanoyl)amino]butanamide?
The IUPAC name of N-tert-butyl-2-[(4-methoxyphenyl)methyl-(3-phenylsulfanylpropanoyl)amino]butanamide (CID 132612002) is N-tert-butyl-2-[(4-methoxyphenyl)methyl-(3-phenylsulfanylpropanoyl)amino]butanamide.
What is the SMILES notation for N-tert-butyl-2-[(4-methoxyphenyl)methyl-(3-phenylsulfanylpropanoyl)amino]butanamide?
The canonical SMILES for N-tert-butyl-2-[(4-methoxyphenyl)methyl-(3-phenylsulfanylpropanoyl)amino]butanamide is CCC(C(=O)NC(C)(C)C)N(Cc1ccc(OC)cc1)C(=O)CCSc1ccccc1.
What is the InChIKey of N-tert-butyl-2-[(4-methoxyphenyl)methyl-(3-phenylsulfanylpropanoyl)amino]butanamide?
The InChIKey is WTALOUHWTMWFQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N2O3S/c1-6-22(24(29)26-25(2,3)4)27(18-19-12-14-20(30-5)15-13-19)23(28)16-17-31-21-10-8-7-9-11-21/h7-15,22H,6,16-18H2,1-5H3,(H,26,29).
What are the key properties of N-tert-butyl-2-[(4-methoxyphenyl)methyl-(3-phenylsulfanylpropanoyl)amino]butanamide?
N-tert-butyl-2-[(4-methoxyphenyl)methyl-(3-phenylsulfanylpropanoyl)amino]butanamide has a molecular weight of 442.63 g/mol, XLogP of 4.90, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[(4-methoxyphenyl)methyl-(3-phenylsulfanylpropanoyl)amino]butanamide is sourced from PubChem (CID 132612002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).