(2S)-2-(1,3-benzodioxol-5-yl)-2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-[(2-fluorophenyl)methyl]amino]-N-(4-methoxyphenyl)acetamide

C31H29FN4O5S — CID 1491999

IUPAC(2S)-2-(1,3-benzodioxol-5-yl)-2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-[(2-fluorophenyl)methyl]amino]-N-(4-methoxyphenyl)acetamide
SMILESCOc1ccc(NC(=O)[C@H](c2ccc3c(c2)OCO3)N(Cc2ccccc2F)C(=O)CSc2nc(C)cc(C)n2)cc1
InChIInChI=1S/C31H29FN4O5S/c1-19-14-20(2)34-31(33-19)42-17-28(37)36(16-22-6-4-5-7-25(22)32)29(21-8-13-26-27(15-21)41-18-40-26)30(38)35-23-9-11-24(39-3)12-10-23/h4-15,29H,16-18H2,1-3H3,(H,35,38)/t29-/m0/s1
InChIKeyHFZBAYZEHBDAPI-LJAQVGFWSA-N
MW588.66 g/mol
LogP5.47
Rot. Bonds10

About (2S)-2-(1,3-benzodioxol-5-yl)-2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-[(2-fluorophenyl)methyl]amino]-N-(4-methoxyphenyl)acetamide

(2S)-2-(1,3-benzodioxol-5-yl)-2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-[(2-fluorophenyl)methyl]amino]-N-(4-methoxyphenyl)acetamide (PubChem CID 1491999) has the molecular formula C31H29FN4O5S and a molecular weight of 588.66 g/mol. Its IUPAC name is (2S)-2-(1,3-benzodioxol-5-yl)-2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-[(2-fluorophenyl)methyl]amino]-N-(4-methoxyphenyl)acetamide.

Molecular Properties

Compound Name(2S)-2-(1,3-benzodioxol-5-yl)-2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-[(2-fluorophenyl)methyl]amino]-N-(4-methoxyphenyl)acetamide
PubChem CID1491999
Molecular FormulaC31H29FN4O5S
Molecular Weight588.66 g/mol
Exact Mass588.18
IUPAC Name(2S)-2-(1,3-benzodioxol-5-yl)-2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-[(2-fluorophenyl)methyl]amino]-N-(4-methoxyphenyl)acetamide
SMILESCOc1ccc(NC(=O)[C@H](c2ccc3c(c2)OCO3)N(Cc2ccccc2F)C(=O)CSc2nc(C)cc(C)n2)cc1
InChIInChI=1S/C31H29FN4O5S/c1-19-14-20(2)34-31(33-19)42-17-28(37)36(16-22-6-4-5-7-25(22)32)29(21-8-13-26-27(15-21)41-18-40-26)30(38)35-23-9-11-24(39-3)12-10-23/h4-15,29H,16-18H2,1-3H3,(H,35,38)/t29-/m0/s1
InChIKeyHFZBAYZEHBDAPI-LJAQVGFWSA-N
XLogP5.47
TPSA102.88 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.66
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-(1,3-benzodioxol-5-yl)-2-[(2-chlorophenyl)methyl-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]-2-(4-methoxyphenyl)acetamide
CID 3336746
(2R)-N,2-bis(1,3-benzodioxol-5-yl)-2-[benzyl-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]acetamide
CID 1492321
N-[4-(dimethylamino)phenyl]-2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-[(2-fluorophenyl)methyl]amino]-2-(3-methoxyphenyl)acetamide
CID 43821633
2-(1,3-benzodioxol-5-yl)-2-[benzyl-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]-N-[4-(dimethylamino)phenyl]acetamide
CID 4524319
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
2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-[(2-fluorophenyl)methyl]amino]-2-(4-methylphenyl)-N-(4-morpholin-4-ylphenyl)acetamide
CID 43822044
2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-[(2-fluorophenyl)methyl]amino]-N-(4-morpholin-4-ylphenyl)-2-(3,4,5-trimethoxyphenyl)acetamide
CID 43822052
(2S)-N-(1,3-benzodioxol-5-yl)-2-[(4-chlorophenyl)methyl-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]-2-phenylacetamide
CID 1492026
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
2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-[(2-fluorophenyl)methyl]amino]-2-(3-fluorophenyl)-N-(4-morpholin-4-ylphenyl)acetamide
CID 43822047
(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-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-[(4-fluorophenyl)methyl]amino]-2-(3-fluorophenyl)-N-(4-methoxyphenyl)acetamide
CID 43821586

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(1,3-benzodioxol-5-yl)-2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-[(2-fluorophenyl)methyl]amino]-N-(4-methoxyphenyl)acetamide?
The IUPAC name of (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) is (2S)-2-(1,3-benzodioxol-5-yl)-2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-[(2-fluorophenyl)methyl]amino]-N-(4-methoxyphenyl)acetamide.
What is the SMILES notation for (2S)-2-(1,3-benzodioxol-5-yl)-2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-[(2-fluorophenyl)methyl]amino]-N-(4-methoxyphenyl)acetamide?
The canonical SMILES for (2S)-2-(1,3-benzodioxol-5-yl)-2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-[(2-fluorophenyl)methyl]amino]-N-(4-methoxyphenyl)acetamide is COc1ccc(NC(=O)[C@H](c2ccc3c(c2)OCO3)N(Cc2ccccc2F)C(=O)CSc2nc(C)cc(C)n2)cc1.
What is the InChIKey of (2S)-2-(1,3-benzodioxol-5-yl)-2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-[(2-fluorophenyl)methyl]amino]-N-(4-methoxyphenyl)acetamide?
The InChIKey is HFZBAYZEHBDAPI-LJAQVGFWSA-N. The full InChI is InChI=1S/C31H29FN4O5S/c1-19-14-20(2)34-31(33-19)42-17-28(37)36(16-22-6-4-5-7-25(22)32)29(21-8-13-26-27(15-21)41-18-40-26)30(38)35-23-9-11-24(39-3)12-10-23/h4-15,29H,16-18H2,1-3H3,(H,35,38)/t29-/m0/s1.
What are the key properties of (2S)-2-(1,3-benzodioxol-5-yl)-2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-[(2-fluorophenyl)methyl]amino]-N-(4-methoxyphenyl)acetamide?
(2S)-2-(1,3-benzodioxol-5-yl)-2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-[(2-fluorophenyl)methyl]amino]-N-(4-methoxyphenyl)acetamide has a molecular weight of 588.66 g/mol, XLogP of 5.47, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(1,3-benzodioxol-5-yl)-2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-[(2-fluorophenyl)methyl]amino]-N-(4-methoxyphenyl)acetamide is sourced from PubChem (CID 1491999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).