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

C27H29FN4O4S — CID 1492261

IUPAC(2R)-N-(1,3-benzodioxol-5-yl)-2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-[(4-fluorophenyl)methyl]amino]-3-methylbutanamide
SMILESCc1cc(C)nc(SCC(=O)N(Cc2ccc(F)cc2)[C@@H](C(=O)Nc2ccc3c(c2)OCO3)C(C)C)n1
InChIInChI=1S/C27H29FN4O4S/c1-16(2)25(26(34)31-21-9-10-22-23(12-21)36-15-35-22)32(13-19-5-7-20(28)8-6-19)24(33)14-37-27-29-17(3)11-18(4)30-27/h5-12,16,25H,13-15H2,1-4H3,(H,31,34)/t25-/m1/s1
InChIKeyBLCZLNMSGNRBIO-RUZDIDTESA-N
MW524.62 g/mol
LogP4.75
Rot. Bonds9

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

(2R)-N-(1,3-benzodioxol-5-yl)-2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-[(4-fluorophenyl)methyl]amino]-3-methylbutanamide (PubChem CID 1492261) has the molecular formula C27H29FN4O4S and a molecular weight of 524.62 g/mol. Its IUPAC name is (2R)-N-(1,3-benzodioxol-5-yl)-2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-[(4-fluorophenyl)methyl]amino]-3-methylbutanamide.

Molecular Properties

Compound Name(2R)-N-(1,3-benzodioxol-5-yl)-2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-[(4-fluorophenyl)methyl]amino]-3-methylbutanamide
PubChem CID1492261
Molecular FormulaC27H29FN4O4S
Molecular Weight524.62 g/mol
Exact Mass524.19
IUPAC Name(2R)-N-(1,3-benzodioxol-5-yl)-2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-[(4-fluorophenyl)methyl]amino]-3-methylbutanamide
SMILESCc1cc(C)nc(SCC(=O)N(Cc2ccc(F)cc2)[C@@H](C(=O)Nc2ccc3c(c2)OCO3)C(C)C)n1
InChIInChI=1S/C27H29FN4O4S/c1-16(2)25(26(34)31-21-9-10-22-23(12-21)36-15-35-22)32(13-19-5-7-20(28)8-6-19)24(33)14-37-27-29-17(3)11-18(4)30-27/h5-12,16,25H,13-15H2,1-4H3,(H,31,34)/t25-/m1/s1
InChIKeyBLCZLNMSGNRBIO-RUZDIDTESA-N
XLogP4.75
TPSA93.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.62
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(1,3-benzodioxol-5-yl)-2-[(4-chlorophenyl)methyl-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]-3-methylbutanamide
CID 43821924
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
(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
(2R)-N,2-bis(1,3-benzodioxol-5-yl)-2-[benzyl-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]acetamide
CID 1492321
(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
N-(1,3-benzodioxol-5-yl)-2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-[(4-fluorophenyl)methyl]amino]-2-methylbutanamide
CID 43821971
N-[4-(dimethylamino)phenyl]-2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-[(4-methylphenyl)methyl]amino]-3-methylbutanamide
CID 43821602
N-(1,3-benzodioxol-5-yl)-2-[(4-chlorophenyl)methyl-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]-2-cyclohex-3-en-1-ylacetamide
CID 43821925
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
(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

Frequently Asked Questions

What is the IUPAC name of (2R)-N-(1,3-benzodioxol-5-yl)-2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-[(4-fluorophenyl)methyl]amino]-3-methylbutanamide?
The IUPAC name of (2R)-N-(1,3-benzodioxol-5-yl)-2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-[(4-fluorophenyl)methyl]amino]-3-methylbutanamide (CID 1492261) is (2R)-N-(1,3-benzodioxol-5-yl)-2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-[(4-fluorophenyl)methyl]amino]-3-methylbutanamide.
What is the SMILES notation for (2R)-N-(1,3-benzodioxol-5-yl)-2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-[(4-fluorophenyl)methyl]amino]-3-methylbutanamide?
The canonical SMILES for (2R)-N-(1,3-benzodioxol-5-yl)-2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-[(4-fluorophenyl)methyl]amino]-3-methylbutanamide is Cc1cc(C)nc(SCC(=O)N(Cc2ccc(F)cc2)[C@@H](C(=O)Nc2ccc3c(c2)OCO3)C(C)C)n1.
What is the InChIKey of (2R)-N-(1,3-benzodioxol-5-yl)-2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-[(4-fluorophenyl)methyl]amino]-3-methylbutanamide?
The InChIKey is BLCZLNMSGNRBIO-RUZDIDTESA-N. The full InChI is InChI=1S/C27H29FN4O4S/c1-16(2)25(26(34)31-21-9-10-22-23(12-21)36-15-35-22)32(13-19-5-7-20(28)8-6-19)24(33)14-37-27-29-17(3)11-18(4)30-27/h5-12,16,25H,13-15H2,1-4H3,(H,31,34)/t25-/m1/s1.
What are the key properties of (2R)-N-(1,3-benzodioxol-5-yl)-2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-[(4-fluorophenyl)methyl]amino]-3-methylbutanamide?
(2R)-N-(1,3-benzodioxol-5-yl)-2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-[(4-fluorophenyl)methyl]amino]-3-methylbutanamide has a molecular weight of 524.62 g/mol, XLogP of 4.75, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-(1,3-benzodioxol-5-yl)-2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-[(4-fluorophenyl)methyl]amino]-3-methylbutanamide is sourced from PubChem (CID 1492261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).