2-[[2-[(4-fluorophenyl)methylsulfanyl]acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenyl-N-propylpropanamide

C29H33FN2O3S — CID 133201155

IUPAC2-[[2-[(4-fluorophenyl)methylsulfanyl]acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenyl-N-propylpropanamide
SMILESCCCNC(=O)C(Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)CSCc1ccc(F)cc1
InChIInChI=1S/C29H33FN2O3S/c1-3-16-31-29(34)27(18-22-8-5-4-6-9-22)32(19-24-10-7-11-26(17-24)35-2)28(33)21-36-20-23-12-14-25(30)15-13-23/h4-15,17,27H,3,16,18-21H2,1-2H3,(H,31,34)
InChIKeyBRNOAPVJBOMTGX-UHFFFAOYSA-N
MW508.66 g/mol
LogP5.23
Rot. Bonds13

About 2-[[2-[(4-fluorophenyl)methylsulfanyl]acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenyl-N-propylpropanamide

2-[[2-[(4-fluorophenyl)methylsulfanyl]acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenyl-N-propylpropanamide (PubChem CID 133201155) has the molecular formula C29H33FN2O3S and a molecular weight of 508.66 g/mol. Its IUPAC name is 2-[[2-[(4-fluorophenyl)methylsulfanyl]acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenyl-N-propylpropanamide.

Molecular Properties

Compound Name2-[[2-[(4-fluorophenyl)methylsulfanyl]acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenyl-N-propylpropanamide
PubChem CID133201155
Molecular FormulaC29H33FN2O3S
Molecular Weight508.66 g/mol
Exact Mass508.22
IUPAC Name2-[[2-[(4-fluorophenyl)methylsulfanyl]acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenyl-N-propylpropanamide
SMILESCCCNC(=O)C(Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)CSCc1ccc(F)cc1
InChIInChI=1S/C29H33FN2O3S/c1-3-16-31-29(34)27(18-22-8-5-4-6-9-22)32(19-24-10-7-11-26(17-24)35-2)28(33)21-36-20-23-12-14-25(30)15-13-23/h4-15,17,27H,3,16,18-21H2,1-2H3,(H,31,34)
InChIKeyBRNOAPVJBOMTGX-UHFFFAOYSA-N
XLogP5.23
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.66
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[[2-[(4-fluorophenyl)methylsulfanyl]acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 100549797
2-[[2-[(4-fluorophenyl)methylsulfanyl]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propylpropanamide
CID 132669586
(2S)-2-[(3-methoxyphenyl)methyl-[2-[(4-methoxyphenyl)methylsulfanyl]acetyl]amino]-N-propylbutanamide
CID 100604511
(2R)-2-[[2-[(4-fluorophenyl)methylsulfanyl]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)butanamide
CID 100501406
2-[[2-[(4-fluorophenyl)methylsulfanyl]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)butanamide
CID 132719708
2-[benzyl-[2-[(4-fluorophenyl)methylsulfanyl]acetyl]amino]-N-butyl-3-phenylpropanamide
CID 133152656
N-ethyl-2-[(4-fluorophenyl)methyl-[2-[(4-fluorophenyl)methylsulfanyl]acetyl]amino]-3-phenylpropanamide
CID 132617047
(2R)-N-butyl-2-[[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide
CID 100712861
(2S)-2-[(3-bromophenyl)methyl-[2-[(4-fluorophenyl)methylsulfanyl]acetyl]amino]-N-butyl-3-phenylpropanamide
CID 100670186
2-[[2-[(2-fluorophenyl)methylsulfanyl]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propylbutanamide
CID 132673893
2-[(3-chlorophenyl)methyl-[2-[(4-fluorophenyl)methylsulfanyl]acetyl]amino]-N-ethyl-3-phenylpropanamide
CID 132619166
2-[(3-methoxyphenyl)methyl-(2-phenylacetyl)amino]-3-phenyl-N-propylpropanamide
CID 133200886

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(4-fluorophenyl)methylsulfanyl]acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenyl-N-propylpropanamide?
The IUPAC name of 2-[[2-[(4-fluorophenyl)methylsulfanyl]acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenyl-N-propylpropanamide (CID 133201155) is 2-[[2-[(4-fluorophenyl)methylsulfanyl]acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenyl-N-propylpropanamide.
What is the SMILES notation for 2-[[2-[(4-fluorophenyl)methylsulfanyl]acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenyl-N-propylpropanamide?
The canonical SMILES for 2-[[2-[(4-fluorophenyl)methylsulfanyl]acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenyl-N-propylpropanamide is CCCNC(=O)C(Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)CSCc1ccc(F)cc1.
What is the InChIKey of 2-[[2-[(4-fluorophenyl)methylsulfanyl]acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenyl-N-propylpropanamide?
The InChIKey is BRNOAPVJBOMTGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33FN2O3S/c1-3-16-31-29(34)27(18-22-8-5-4-6-9-22)32(19-24-10-7-11-26(17-24)35-2)28(33)21-36-20-23-12-14-25(30)15-13-23/h4-15,17,27H,3,16,18-21H2,1-2H3,(H,31,34).
What are the key properties of 2-[[2-[(4-fluorophenyl)methylsulfanyl]acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenyl-N-propylpropanamide?
2-[[2-[(4-fluorophenyl)methylsulfanyl]acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenyl-N-propylpropanamide has a molecular weight of 508.66 g/mol, XLogP of 5.23, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(4-fluorophenyl)methylsulfanyl]acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenyl-N-propylpropanamide is sourced from PubChem (CID 133201155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).