(2R)-N-benzyl-2-[(4-methoxyphenyl)methyl-[2-[methyl(methylsulfonyl)amino]acetyl]amino]propanamide

C22H29N3O5S — CID 125046161

IUPAC(2R)-N-benzyl-2-[(4-methoxyphenyl)methyl-[2-[methyl(methylsulfonyl)amino]acetyl]amino]propanamide
SMILESCOc1ccc(CN(C(=O)CN(C)S(C)(=O)=O)[C@H](C)C(=O)NCc2ccccc2)cc1
InChIInChI=1S/C22H29N3O5S/c1-17(22(27)23-14-18-8-6-5-7-9-18)25(21(26)16-24(2)31(4,28)29)15-19-10-12-20(30-3)13-11-19/h5-13,17H,14-16H2,1-4H3,(H,23,27)/t17-/m1/s1
InChIKeyBCAHXHNIEHMKCN-QGZVFWFLSA-N
MW447.56 g/mol
LogP1.62
Rot. Bonds10

About (2R)-N-benzyl-2-[(4-methoxyphenyl)methyl-[2-[methyl(methylsulfonyl)amino]acetyl]amino]propanamide

(2R)-N-benzyl-2-[(4-methoxyphenyl)methyl-[2-[methyl(methylsulfonyl)amino]acetyl]amino]propanamide (PubChem CID 125046161) has the molecular formula C22H29N3O5S and a molecular weight of 447.56 g/mol. Its IUPAC name is (2R)-N-benzyl-2-[(4-methoxyphenyl)methyl-[2-[methyl(methylsulfonyl)amino]acetyl]amino]propanamide.

Molecular Properties

Compound Name(2R)-N-benzyl-2-[(4-methoxyphenyl)methyl-[2-[methyl(methylsulfonyl)amino]acetyl]amino]propanamide
PubChem CID125046161
Molecular FormulaC22H29N3O5S
Molecular Weight447.56 g/mol
Exact Mass447.18
IUPAC Name(2R)-N-benzyl-2-[(4-methoxyphenyl)methyl-[2-[methyl(methylsulfonyl)amino]acetyl]amino]propanamide
SMILESCOc1ccc(CN(C(=O)CN(C)S(C)(=O)=O)[C@H](C)C(=O)NCc2ccccc2)cc1
InChIInChI=1S/C22H29N3O5S/c1-17(22(27)23-14-18-8-6-5-7-9-18)25(21(26)16-24(2)31(4,28)29)15-19-10-12-20(30-3)13-11-19/h5-13,17H,14-16H2,1-4H3,(H,23,27)/t17-/m1/s1
InChIKeyBCAHXHNIEHMKCN-QGZVFWFLSA-N
XLogP1.62
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.56
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[benzyl-[2-[methyl(methylsulfonyl)amino]acetyl]amino]-N-[2-(4-methoxyphenyl)ethyl]propanamide
CID 133148845
(2R)-N-benzyl-2-[(4-methoxyphenyl)methyl-[2-[methyl(methylsulfonyl)amino]acetyl]amino]-3-phenylpropanamide
CID 125047036
N-benzyl-2-[(4-methoxyphenyl)methyl-[2-[methyl(methylsulfonyl)amino]acetyl]amino]-2-phenylacetamide
CID 133238630
2-[(4-methoxyphenyl)methyl-[2-[methyl(methylsulfonyl)amino]acetyl]amino]-N-pentylpropanamide
CID 133213477
2-[(4-chlorophenyl)methyl-[2-[methyl(methylsulfonyl)amino]acetyl]amino]-N-[(4-methoxyphenyl)methyl]-3-phenylpropanamide
CID 133214492
(2R)-2-[(4-methoxyphenyl)methyl-[2-[methyl(methylsulfonyl)amino]acetyl]amino]-3-phenyl-N-(pyridin-3-ylmethyl)propanamide
CID 125046179
2-[(4-methoxyphenyl)methyl-[2-[methyl(methylsulfonyl)amino]acetyl]amino]-N-pentyl-3-phenylpropanamide
CID 133236484
(2R)-N-[(2-chlorophenyl)methyl]-2-[(4-methoxyphenyl)methyl-[2-[methyl(methylsulfonyl)amino]acetyl]amino]-3-phenylpropanamide
CID 125046420
(2R)-2-[[2-[benzyl(methylsulfonyl)amino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-(furan-2-ylmethyl)propanamide
CID 125047334
N-benzyl-2-[benzyl-[2-[methyl(methylsulfonyl)amino]acetyl]amino]-3-phenylpropanamide
CID 133213975
2-[benzyl-[2-(4-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-propylpropanamide
CID 132676228
(2R)-2-[[2-[benzyl(methylsulfonyl)amino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-(3-propan-2-yloxypropyl)propanamide
CID 125046360

Frequently Asked Questions

What is the IUPAC name of (2R)-N-benzyl-2-[(4-methoxyphenyl)methyl-[2-[methyl(methylsulfonyl)amino]acetyl]amino]propanamide?
The IUPAC name of (2R)-N-benzyl-2-[(4-methoxyphenyl)methyl-[2-[methyl(methylsulfonyl)amino]acetyl]amino]propanamide (CID 125046161) is (2R)-N-benzyl-2-[(4-methoxyphenyl)methyl-[2-[methyl(methylsulfonyl)amino]acetyl]amino]propanamide.
What is the SMILES notation for (2R)-N-benzyl-2-[(4-methoxyphenyl)methyl-[2-[methyl(methylsulfonyl)amino]acetyl]amino]propanamide?
The canonical SMILES for (2R)-N-benzyl-2-[(4-methoxyphenyl)methyl-[2-[methyl(methylsulfonyl)amino]acetyl]amino]propanamide is COc1ccc(CN(C(=O)CN(C)S(C)(=O)=O)[C@H](C)C(=O)NCc2ccccc2)cc1.
What is the InChIKey of (2R)-N-benzyl-2-[(4-methoxyphenyl)methyl-[2-[methyl(methylsulfonyl)amino]acetyl]amino]propanamide?
The InChIKey is BCAHXHNIEHMKCN-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H29N3O5S/c1-17(22(27)23-14-18-8-6-5-7-9-18)25(21(26)16-24(2)31(4,28)29)15-19-10-12-20(30-3)13-11-19/h5-13,17H,14-16H2,1-4H3,(H,23,27)/t17-/m1/s1.
What are the key properties of (2R)-N-benzyl-2-[(4-methoxyphenyl)methyl-[2-[methyl(methylsulfonyl)amino]acetyl]amino]propanamide?
(2R)-N-benzyl-2-[(4-methoxyphenyl)methyl-[2-[methyl(methylsulfonyl)amino]acetyl]amino]propanamide has a molecular weight of 447.56 g/mol, XLogP of 1.62, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-benzyl-2-[(4-methoxyphenyl)methyl-[2-[methyl(methylsulfonyl)amino]acetyl]amino]propanamide is sourced from PubChem (CID 125046161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).