2-[[2-[benzyl(methylsulfonyl)amino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-(3-methylbutyl)-3-phenylpropanamide

C32H41N3O5S — CID 133236254

IUPAC2-[[2-[benzyl(methylsulfonyl)amino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-(3-methylbutyl)-3-phenylpropanamide
SMILESCOc1ccc(CN(C(=O)CN(Cc2ccccc2)S(C)(=O)=O)C(Cc2ccccc2)C(=O)NCCC(C)C)cc1
InChIInChI=1S/C32H41N3O5S/c1-25(2)19-20-33-32(37)30(21-26-11-7-5-8-12-26)35(23-28-15-17-29(40-3)18-16-28)31(36)24-34(41(4,38)39)22-27-13-9-6-10-14-27/h5-18,25,30H,19-24H2,1-4H3,(H,33,37)
InChIKeyGVWOQKDCKRWEDB-UHFFFAOYSA-N
MW579.76 g/mol
LogP4.26
Rot. Bonds15

About 2-[[2-[benzyl(methylsulfonyl)amino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-(3-methylbutyl)-3-phenylpropanamide

2-[[2-[benzyl(methylsulfonyl)amino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-(3-methylbutyl)-3-phenylpropanamide (PubChem CID 133236254) has the molecular formula C32H41N3O5S and a molecular weight of 579.76 g/mol. Its IUPAC name is 2-[[2-[benzyl(methylsulfonyl)amino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-(3-methylbutyl)-3-phenylpropanamide.

Molecular Properties

Compound Name2-[[2-[benzyl(methylsulfonyl)amino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-(3-methylbutyl)-3-phenylpropanamide
PubChem CID133236254
Molecular FormulaC32H41N3O5S
Molecular Weight579.76 g/mol
Exact Mass579.28
IUPAC Name2-[[2-[benzyl(methylsulfonyl)amino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-(3-methylbutyl)-3-phenylpropanamide
SMILESCOc1ccc(CN(C(=O)CN(Cc2ccccc2)S(C)(=O)=O)C(Cc2ccccc2)C(=O)NCCC(C)C)cc1
InChIInChI=1S/C32H41N3O5S/c1-25(2)19-20-33-32(37)30(21-26-11-7-5-8-12-26)35(23-28-15-17-29(40-3)18-16-28)31(36)24-34(41(4,38)39)22-27-13-9-6-10-14-27/h5-18,25,30H,19-24H2,1-4H3,(H,33,37)
InChIKeyGVWOQKDCKRWEDB-UHFFFAOYSA-N
XLogP4.26
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.76
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[benzyl-[2-[benzyl(methylsulfonyl)amino]acetyl]amino]-N-(3-methylbutyl)-3-phenylpropanamide
CID 133213770
2-[[2-[benzyl(methylsulfonyl)amino]acetyl]-[(4-methoxyphenyl)methyl]amino]-3-phenyl-N-(pyridin-3-ylmethyl)propanamide
CID 133236247
(2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-[[2-[benzyl(methylsulfonyl)amino]acetyl]-[(4-methoxyphenyl)methyl]amino]-3-phenylpropanamide
CID 125047392
2-[benzyl-[2-[benzyl(methylsulfonyl)amino]acetyl]amino]-N-(2-hydroxyethyl)-3-phenylpropanamide
CID 133213745
(2R)-N-benzyl-2-[(4-methoxyphenyl)methyl-[2-[methyl(methylsulfonyl)amino]acetyl]amino]-3-phenylpropanamide
CID 125047036
(2R)-2-[[2-[benzyl(methylsulfonyl)amino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-(3-propan-2-yloxypropyl)propanamide
CID 125046360
2-[(4-methoxyphenyl)methyl-[2-[methyl(methylsulfonyl)amino]acetyl]amino]-N-pentyl-3-phenylpropanamide
CID 133236484
2-[benzyl-[2-[benzyl(methylsulfonyl)amino]acetyl]amino]-3-phenyl-N-prop-2-enylpropanamide
CID 133213744
2-[(4-chlorophenyl)methyl-[2-[methyl(methylsulfonyl)amino]acetyl]amino]-N-[(4-methoxyphenyl)methyl]-3-phenylpropanamide
CID 133214492
(2R)-2-[benzyl-[2-(N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 125087514
(2S)-2-[benzyl-[2-(2,4-dimethoxy-N-methylsulfonylanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 100738720
(2R)-2-[[2-[benzyl(methylsulfonyl)amino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-(furan-2-ylmethyl)propanamide
CID 125047334

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[benzyl(methylsulfonyl)amino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-(3-methylbutyl)-3-phenylpropanamide?
The IUPAC name of 2-[[2-[benzyl(methylsulfonyl)amino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-(3-methylbutyl)-3-phenylpropanamide (CID 133236254) is 2-[[2-[benzyl(methylsulfonyl)amino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-(3-methylbutyl)-3-phenylpropanamide.
What is the SMILES notation for 2-[[2-[benzyl(methylsulfonyl)amino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-(3-methylbutyl)-3-phenylpropanamide?
The canonical SMILES for 2-[[2-[benzyl(methylsulfonyl)amino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-(3-methylbutyl)-3-phenylpropanamide is COc1ccc(CN(C(=O)CN(Cc2ccccc2)S(C)(=O)=O)C(Cc2ccccc2)C(=O)NCCC(C)C)cc1.
What is the InChIKey of 2-[[2-[benzyl(methylsulfonyl)amino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-(3-methylbutyl)-3-phenylpropanamide?
The InChIKey is GVWOQKDCKRWEDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H41N3O5S/c1-25(2)19-20-33-32(37)30(21-26-11-7-5-8-12-26)35(23-28-15-17-29(40-3)18-16-28)31(36)24-34(41(4,38)39)22-27-13-9-6-10-14-27/h5-18,25,30H,19-24H2,1-4H3,(H,33,37).
What are the key properties of 2-[[2-[benzyl(methylsulfonyl)amino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-(3-methylbutyl)-3-phenylpropanamide?
2-[[2-[benzyl(methylsulfonyl)amino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-(3-methylbutyl)-3-phenylpropanamide has a molecular weight of 579.76 g/mol, XLogP of 4.26, 15 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[benzyl(methylsulfonyl)amino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-(3-methylbutyl)-3-phenylpropanamide is sourced from PubChem (CID 133236254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).