2-[[2-[(4-methoxyphenyl)methylsulfanyl]acetyl]-(2-phenylethyl)amino]-N-propan-2-ylbutanamide

C25H34N2O3S — CID 132714732

IUPAC2-[[2-[(4-methoxyphenyl)methylsulfanyl]acetyl]-(2-phenylethyl)amino]-N-propan-2-ylbutanamide
SMILESCCC(C(=O)NC(C)C)N(CCc1ccccc1)C(=O)CSCc1ccc(OC)cc1
InChIInChI=1S/C25H34N2O3S/c1-5-23(25(29)26-19(2)3)27(16-15-20-9-7-6-8-10-20)24(28)18-31-17-21-11-13-22(30-4)14-12-21/h6-14,19,23H,5,15-18H2,1-4H3,(H,26,29)
InChIKeyBZOPTSZKZNXEIH-UHFFFAOYSA-N
MW442.63 g/mol
LogP4.30
Rot. Bonds12

About 2-[[2-[(4-methoxyphenyl)methylsulfanyl]acetyl]-(2-phenylethyl)amino]-N-propan-2-ylbutanamide

2-[[2-[(4-methoxyphenyl)methylsulfanyl]acetyl]-(2-phenylethyl)amino]-N-propan-2-ylbutanamide (PubChem CID 132714732) has the molecular formula C25H34N2O3S and a molecular weight of 442.63 g/mol. Its IUPAC name is 2-[[2-[(4-methoxyphenyl)methylsulfanyl]acetyl]-(2-phenylethyl)amino]-N-propan-2-ylbutanamide.

Molecular Properties

Compound Name2-[[2-[(4-methoxyphenyl)methylsulfanyl]acetyl]-(2-phenylethyl)amino]-N-propan-2-ylbutanamide
PubChem CID132714732
Molecular FormulaC25H34N2O3S
Molecular Weight442.63 g/mol
Exact Mass442.23
IUPAC Name2-[[2-[(4-methoxyphenyl)methylsulfanyl]acetyl]-(2-phenylethyl)amino]-N-propan-2-ylbutanamide
SMILESCCC(C(=O)NC(C)C)N(CCc1ccccc1)C(=O)CSCc1ccc(OC)cc1
InChIInChI=1S/C25H34N2O3S/c1-5-23(25(29)26-19(2)3)27(16-15-20-9-7-6-8-10-20)24(28)18-31-17-21-11-13-22(30-4)14-12-21/h6-14,19,23H,5,15-18H2,1-4H3,(H,26,29)
InChIKeyBZOPTSZKZNXEIH-UHFFFAOYSA-N
XLogP4.30
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.63
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-cyclohexyl-2-[[2-[(4-methoxyphenyl)methylsulfanyl]acetyl]-(2-phenylethyl)amino]butanamide
CID 132617112
(2R)-2-[[2-[(4-methoxyphenyl)methylsulfanyl]acetyl]-(2-phenylethyl)amino]-N-propylpropanamide
CID 100530079
(2R)-2-[[2-[(4-methoxyphenyl)methylsulfanyl]acetyl]-[(2-methylphenyl)methyl]amino]-N-propan-2-ylbutanamide
CID 100734474
2-[[2-[(4-bromophenyl)methylsulfanyl]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propan-2-ylbutanamide
CID 132727478
2-[benzyl-[2-[(4-methoxyphenyl)methylsulfanyl]acetyl]amino]-N-methylbutanamide
CID 132661305
N-cyclopentyl-2-[[2-[(4-methoxyphenyl)methylsulfanyl]acetyl]-(2-phenylethyl)amino]propanamide
CID 132613418
(2R)-2-[[2-[(4-bromophenyl)methylsulfanyl]acetyl]-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide
CID 100509573
2-[[2-[(4-methylphenyl)methylsulfanyl]acetyl]-(2-phenylethyl)amino]-N-propan-2-ylpropanamide
CID 132664288
(2S)-2-[(4-chlorophenyl)methyl-[2-[(4-methoxyphenyl)methylsulfanyl]acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 100501504
2-[[2-[(4-bromophenyl)methylsulfanyl]acetyl]-(2-phenylethyl)amino]-N-propylbutanamide
CID 132678578
(2S)-2-[[2-[(4-fluorophenyl)methylsulfanyl]acetyl]-(2-phenylethyl)amino]-N-propylbutanamide
CID 100636283
N-cyclopentyl-2-[[2-[(4-methylphenyl)methylsulfanyl]acetyl]-(2-phenylethyl)amino]butanamide
CID 132613221

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(4-methoxyphenyl)methylsulfanyl]acetyl]-(2-phenylethyl)amino]-N-propan-2-ylbutanamide?
The IUPAC name of 2-[[2-[(4-methoxyphenyl)methylsulfanyl]acetyl]-(2-phenylethyl)amino]-N-propan-2-ylbutanamide (CID 132714732) is 2-[[2-[(4-methoxyphenyl)methylsulfanyl]acetyl]-(2-phenylethyl)amino]-N-propan-2-ylbutanamide.
What is the SMILES notation for 2-[[2-[(4-methoxyphenyl)methylsulfanyl]acetyl]-(2-phenylethyl)amino]-N-propan-2-ylbutanamide?
The canonical SMILES for 2-[[2-[(4-methoxyphenyl)methylsulfanyl]acetyl]-(2-phenylethyl)amino]-N-propan-2-ylbutanamide is CCC(C(=O)NC(C)C)N(CCc1ccccc1)C(=O)CSCc1ccc(OC)cc1.
What is the InChIKey of 2-[[2-[(4-methoxyphenyl)methylsulfanyl]acetyl]-(2-phenylethyl)amino]-N-propan-2-ylbutanamide?
The InChIKey is BZOPTSZKZNXEIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N2O3S/c1-5-23(25(29)26-19(2)3)27(16-15-20-9-7-6-8-10-20)24(28)18-31-17-21-11-13-22(30-4)14-12-21/h6-14,19,23H,5,15-18H2,1-4H3,(H,26,29).
What are the key properties of 2-[[2-[(4-methoxyphenyl)methylsulfanyl]acetyl]-(2-phenylethyl)amino]-N-propan-2-ylbutanamide?
2-[[2-[(4-methoxyphenyl)methylsulfanyl]acetyl]-(2-phenylethyl)amino]-N-propan-2-ylbutanamide has a molecular weight of 442.63 g/mol, XLogP of 4.30, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(4-methoxyphenyl)methylsulfanyl]acetyl]-(2-phenylethyl)amino]-N-propan-2-ylbutanamide is sourced from PubChem (CID 132714732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).