2-[[2-[benzyl(methylsulfonyl)amino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-phenylacetamide

C35H38FN3O6S — CID 133237855

IUPAC2-[[2-[benzyl(methylsulfonyl)amino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-phenylacetamide
SMILESCOc1ccc(CCNC(=O)C(c2ccccc2)N(Cc2ccc(F)cc2)C(=O)CN(Cc2ccccc2)S(C)(=O)=O)cc1OC
InChIInChI=1S/C35H38FN3O6S/c1-44-31-19-16-26(22-32(31)45-2)20-21-37-35(41)34(29-12-8-5-9-13-29)39(24-28-14-17-30(36)18-15-28)33(40)25-38(46(3,42)43)23-27-10-6-4-7-11-27/h4-19,22,34H,20-21,23-25H2,1-3H3,(H,37,41)
InChIKeyRFSBZOVXPYZUAN-UHFFFAOYSA-N
MW647.77 g/mol
LogP4.73
Rot. Bonds15

About 2-[[2-[benzyl(methylsulfonyl)amino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-phenylacetamide

2-[[2-[benzyl(methylsulfonyl)amino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-phenylacetamide (PubChem CID 133237855) has the molecular formula C35H38FN3O6S and a molecular weight of 647.77 g/mol. Its IUPAC name is 2-[[2-[benzyl(methylsulfonyl)amino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-phenylacetamide.

Molecular Properties

Compound Name2-[[2-[benzyl(methylsulfonyl)amino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-phenylacetamide
PubChem CID133237855
Molecular FormulaC35H38FN3O6S
Molecular Weight647.77 g/mol
Exact Mass647.25
IUPAC Name2-[[2-[benzyl(methylsulfonyl)amino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-phenylacetamide
SMILESCOc1ccc(CCNC(=O)C(c2ccccc2)N(Cc2ccc(F)cc2)C(=O)CN(Cc2ccccc2)S(C)(=O)=O)cc1OC
InChIInChI=1S/C35H38FN3O6S/c1-44-31-19-16-26(22-32(31)45-2)20-21-37-35(41)34(29-12-8-5-9-13-29)39(24-28-14-17-30(36)18-15-28)33(40)25-38(46(3,42)43)23-27-10-6-4-7-11-27/h4-19,22,34H,20-21,23-25H2,1-3H3,(H,37,41)
InChIKeyRFSBZOVXPYZUAN-UHFFFAOYSA-N
XLogP4.73
TPSA105.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500647.77
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[2-[benzyl(methylsulfonyl)amino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-(2-methylpropyl)-2-phenylacetamide
CID 133237839
2-[[2-[benzyl(methylsulfonyl)amino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-methyl-2-phenylacetamide
CID 133237835
(2S)-2-[[2-[benzyl(methylsulfonyl)amino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-[2-(cyclohexen-1-yl)ethyl]-2-phenylacetamide
CID 125047002
N-[(4-chlorophenyl)methyl]-N-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxo-1-phenylethyl]propanamide
CID 133237597
2-[[2-(2-chlorophenoxy)acetyl]-[(4-chlorophenyl)methyl]amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-phenylacetamide
CID 133237445
(2S)-2-[[2-[benzyl(methylsulfonyl)amino]acetyl]-[(4-methoxyphenyl)methyl]amino]-2-phenyl-N-(pyridin-4-ylmethyl)acetamide
CID 125046701
2-[(4-fluorophenyl)methyl-methylsulfonylamino]-N-(2-phenylethyl)acetamide
CID 113150994
2-[(4-chlorophenyl)methyl-[2-[methyl(methylsulfonyl)amino]acetyl]amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-phenylpropanamide
CID 133214495
2-[[2-[benzyl(methylsulfonyl)amino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-[(2,4-dichlorophenyl)methyl]-2-phenylacetamide
CID 133238405
2-[benzyl-[2-(3,4-dimethoxyphenyl)acetyl]amino]-N-(2-methylpropyl)-2-phenylacetamide
CID 133236927
2-[benzyl-[2-(3,4-dimethoxyphenyl)acetyl]amino]-N-butyl-2-phenylacetamide
CID 133236926
[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxo-1-phenylethyl] methanesulfonate
CID 54530305

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[benzyl(methylsulfonyl)amino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-phenylacetamide?
The IUPAC name of 2-[[2-[benzyl(methylsulfonyl)amino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-phenylacetamide (CID 133237855) is 2-[[2-[benzyl(methylsulfonyl)amino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-phenylacetamide.
What is the SMILES notation for 2-[[2-[benzyl(methylsulfonyl)amino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-phenylacetamide?
The canonical SMILES for 2-[[2-[benzyl(methylsulfonyl)amino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-phenylacetamide is COc1ccc(CCNC(=O)C(c2ccccc2)N(Cc2ccc(F)cc2)C(=O)CN(Cc2ccccc2)S(C)(=O)=O)cc1OC.
What is the InChIKey of 2-[[2-[benzyl(methylsulfonyl)amino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-phenylacetamide?
The InChIKey is RFSBZOVXPYZUAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H38FN3O6S/c1-44-31-19-16-26(22-32(31)45-2)20-21-37-35(41)34(29-12-8-5-9-13-29)39(24-28-14-17-30(36)18-15-28)33(40)25-38(46(3,42)43)23-27-10-6-4-7-11-27/h4-19,22,34H,20-21,23-25H2,1-3H3,(H,37,41).
What are the key properties of 2-[[2-[benzyl(methylsulfonyl)amino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-phenylacetamide?
2-[[2-[benzyl(methylsulfonyl)amino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-phenylacetamide has a molecular weight of 647.77 g/mol, XLogP of 4.73, 15 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[benzyl(methylsulfonyl)amino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-phenylacetamide is sourced from PubChem (CID 133237855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).