(2R)-N,2-bis(1,3-benzodioxol-5-yl)-2-[benzyl-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]acetamide

C31H28N4O6S — CID 1492321

IUPAC(2R)-N,2-bis(1,3-benzodioxol-5-yl)-2-[benzyl-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]acetamide
SMILESCc1cc(C)nc(SCC(=O)N(Cc2ccccc2)[C@@H](C(=O)Nc2ccc3c(c2)OCO3)c2ccc3c(c2)OCO3)n1
InChIInChI=1S/C31H28N4O6S/c1-19-12-20(2)33-31(32-19)42-16-28(36)35(15-21-6-4-3-5-7-21)29(22-8-10-24-26(13-22)40-17-38-24)30(37)34-23-9-11-25-27(14-23)41-18-39-25/h3-14,29H,15-18H2,1-2H3,(H,34,37)/t29-/m1/s1
InChIKeyXPQILTPMBXKPQF-GDLZYMKVSA-N
MW584.65 g/mol
LogP5.05
Rot. Bonds9

About (2R)-N,2-bis(1,3-benzodioxol-5-yl)-2-[benzyl-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]acetamide

(2R)-N,2-bis(1,3-benzodioxol-5-yl)-2-[benzyl-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]acetamide (PubChem CID 1492321) has the molecular formula C31H28N4O6S and a molecular weight of 584.65 g/mol. Its IUPAC name is (2R)-N,2-bis(1,3-benzodioxol-5-yl)-2-[benzyl-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]acetamide.

Molecular Properties

Compound Name(2R)-N,2-bis(1,3-benzodioxol-5-yl)-2-[benzyl-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]acetamide
PubChem CID1492321
Molecular FormulaC31H28N4O6S
Molecular Weight584.65 g/mol
Exact Mass584.17
IUPAC Name(2R)-N,2-bis(1,3-benzodioxol-5-yl)-2-[benzyl-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]acetamide
SMILESCc1cc(C)nc(SCC(=O)N(Cc2ccccc2)[C@@H](C(=O)Nc2ccc3c(c2)OCO3)c2ccc3c(c2)OCO3)n1
InChIInChI=1S/C31H28N4O6S/c1-19-12-20(2)33-31(32-19)42-16-28(36)35(15-21-6-4-3-5-7-21)29(22-8-10-24-26(13-22)40-17-38-24)30(37)34-23-9-11-25-27(14-23)41-18-39-25/h3-14,29H,15-18H2,1-2H3,(H,34,37)/t29-/m1/s1
InChIKeyXPQILTPMBXKPQF-GDLZYMKVSA-N
XLogP5.05
TPSA112.11 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.65
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

2-(1,3-benzodioxol-5-yl)-2-[benzyl-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]-N-[4-(dimethylamino)phenyl]acetamide
CID 4524319
(2S)-N-(1,3-benzodioxol-5-yl)-2-[(4-chlorophenyl)methyl-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]-2-phenylacetamide
CID 1492026
(2S)-N-(1,3-benzodioxol-5-yl)-2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-(pyridin-3-ylmethyl)amino]-2-(4-methylphenyl)acetamide
CID 1490378
(2R)-N-(1,3-benzodioxol-5-yl)-2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-[(4-methylphenyl)methyl]amino]-2-(3-fluorophenyl)acetamide
CID 1492015
2-(1,3-benzodioxol-5-yl)-N-[4-(dimethylamino)phenyl]-2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-[(4-fluorophenyl)methyl]amino]acetamide
CID 43821707
N-(1,3-benzodioxol-5-yl)-2-[(2-chlorophenyl)methyl-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]-2-(4-methoxyphenyl)acetamide
CID 3336746
(2S)-2-(1,3-benzodioxol-5-yl)-2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-[(2-fluorophenyl)methyl]amino]-N-(4-methoxyphenyl)acetamide
CID 1491999
N-(1,3-benzodioxol-5-yl)-2-[benzyl-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]-2-cyclohex-3-en-1-ylacetamide
CID 4048071
(2R)-N-(1,3-benzodioxol-5-yl)-2-[benzyl-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]-2-[(1R)-cyclohex-3-en-1-yl]acetamide
CID 1492272
2-(1,3-benzodioxol-5-yl)-2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-[(4-fluorophenyl)methyl]amino]-N-(4-morpholin-4-ylphenyl)acetamide
CID 43822127
N-(1,3-benzodioxol-5-yl)-2-[(4-chlorophenyl)methyl-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]-3-methylbutanamide
CID 43821924
(2R)-N-(1,3-benzodioxol-5-yl)-2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-[(4-fluorophenyl)methyl]amino]-3-methylbutanamide
CID 1492261

Frequently Asked Questions

What is the IUPAC name of (2R)-N,2-bis(1,3-benzodioxol-5-yl)-2-[benzyl-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]acetamide?
The IUPAC name of (2R)-N,2-bis(1,3-benzodioxol-5-yl)-2-[benzyl-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]acetamide (CID 1492321) is (2R)-N,2-bis(1,3-benzodioxol-5-yl)-2-[benzyl-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]acetamide.
What is the SMILES notation for (2R)-N,2-bis(1,3-benzodioxol-5-yl)-2-[benzyl-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]acetamide?
The canonical SMILES for (2R)-N,2-bis(1,3-benzodioxol-5-yl)-2-[benzyl-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]acetamide is Cc1cc(C)nc(SCC(=O)N(Cc2ccccc2)[C@@H](C(=O)Nc2ccc3c(c2)OCO3)c2ccc3c(c2)OCO3)n1.
What is the InChIKey of (2R)-N,2-bis(1,3-benzodioxol-5-yl)-2-[benzyl-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]acetamide?
The InChIKey is XPQILTPMBXKPQF-GDLZYMKVSA-N. The full InChI is InChI=1S/C31H28N4O6S/c1-19-12-20(2)33-31(32-19)42-16-28(36)35(15-21-6-4-3-5-7-21)29(22-8-10-24-26(13-22)40-17-38-24)30(37)34-23-9-11-25-27(14-23)41-18-39-25/h3-14,29H,15-18H2,1-2H3,(H,34,37)/t29-/m1/s1.
What are the key properties of (2R)-N,2-bis(1,3-benzodioxol-5-yl)-2-[benzyl-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]acetamide?
(2R)-N,2-bis(1,3-benzodioxol-5-yl)-2-[benzyl-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]acetamide has a molecular weight of 584.65 g/mol, XLogP of 5.05, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N,2-bis(1,3-benzodioxol-5-yl)-2-[benzyl-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]acetamide is sourced from PubChem (CID 1492321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).