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

C30H27ClN4O4S — CID 1492026

IUPAC(2S)-N-(1,3-benzodioxol-5-yl)-2-[(4-chlorophenyl)methyl-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]-2-phenylacetamide
SMILESCc1cc(C)nc(SCC(=O)N(Cc2ccc(Cl)cc2)[C@H](C(=O)Nc2ccc3c(c2)OCO3)c2ccccc2)n1
InChIInChI=1S/C30H27ClN4O4S/c1-19-14-20(2)33-30(32-19)40-17-27(36)35(16-21-8-10-23(31)11-9-21)28(22-6-4-3-5-7-22)29(37)34-24-12-13-25-26(15-24)39-18-38-25/h3-15,28H,16-18H2,1-2H3,(H,34,37)/t28-/m0/s1
InChIKeyCMHBVDKINCAWPA-NDEPHWFRSA-N
MW575.09 g/mol
LogP5.98
Rot. Bonds9

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

(2S)-N-(1,3-benzodioxol-5-yl)-2-[(4-chlorophenyl)methyl-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]-2-phenylacetamide (PubChem CID 1492026) has the molecular formula C30H27ClN4O4S and a molecular weight of 575.09 g/mol. Its IUPAC name is (2S)-N-(1,3-benzodioxol-5-yl)-2-[(4-chlorophenyl)methyl-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]-2-phenylacetamide.

Molecular Properties

Compound Name(2S)-N-(1,3-benzodioxol-5-yl)-2-[(4-chlorophenyl)methyl-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]-2-phenylacetamide
PubChem CID1492026
Molecular FormulaC30H27ClN4O4S
Molecular Weight575.09 g/mol
Exact Mass574.14
IUPAC Name(2S)-N-(1,3-benzodioxol-5-yl)-2-[(4-chlorophenyl)methyl-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]-2-phenylacetamide
SMILESCc1cc(C)nc(SCC(=O)N(Cc2ccc(Cl)cc2)[C@H](C(=O)Nc2ccc3c(c2)OCO3)c2ccccc2)n1
InChIInChI=1S/C30H27ClN4O4S/c1-19-14-20(2)33-30(32-19)40-17-27(36)35(16-21-8-10-23(31)11-9-21)28(22-6-4-3-5-7-22)29(37)34-24-12-13-25-26(15-24)39-18-38-25/h3-15,28H,16-18H2,1-2H3,(H,34,37)/t28-/m0/s1
InChIKeyCMHBVDKINCAWPA-NDEPHWFRSA-N
XLogP5.98
TPSA93.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.09
LogP ≤ 55.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(2R)-N,2-bis(1,3-benzodioxol-5-yl)-2-[benzyl-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]acetamide
CID 1492321
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-methylphenyl)methyl]amino]-2-(3-fluorophenyl)acetamide
CID 1492015
2-(1,3-benzodioxol-5-yl)-2-[benzyl-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]-N-[4-(dimethylamino)phenyl]acetamide
CID 4524319
N-(1,3-benzodioxol-5-yl)-2-[(2-chlorophenyl)methyl-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]-2-(4-methoxyphenyl)acetamide
CID 3336746
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
(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-fluorophenyl)methyl]amino]-3-methylbutanamide
CID 1492261
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-[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)-2-(1,3-benzodioxol-5-yl)-2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-[(2-fluorophenyl)methyl]amino]-N-(4-methoxyphenyl)acetamide
CID 1491999

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(1,3-benzodioxol-5-yl)-2-[(4-chlorophenyl)methyl-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]-2-phenylacetamide?
The IUPAC name of (2S)-N-(1,3-benzodioxol-5-yl)-2-[(4-chlorophenyl)methyl-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]-2-phenylacetamide (CID 1492026) is (2S)-N-(1,3-benzodioxol-5-yl)-2-[(4-chlorophenyl)methyl-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]-2-phenylacetamide.
What is the SMILES notation for (2S)-N-(1,3-benzodioxol-5-yl)-2-[(4-chlorophenyl)methyl-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]-2-phenylacetamide?
The canonical SMILES for (2S)-N-(1,3-benzodioxol-5-yl)-2-[(4-chlorophenyl)methyl-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]-2-phenylacetamide is Cc1cc(C)nc(SCC(=O)N(Cc2ccc(Cl)cc2)[C@H](C(=O)Nc2ccc3c(c2)OCO3)c2ccccc2)n1.
What is the InChIKey of (2S)-N-(1,3-benzodioxol-5-yl)-2-[(4-chlorophenyl)methyl-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]-2-phenylacetamide?
The InChIKey is CMHBVDKINCAWPA-NDEPHWFRSA-N. The full InChI is InChI=1S/C30H27ClN4O4S/c1-19-14-20(2)33-30(32-19)40-17-27(36)35(16-21-8-10-23(31)11-9-21)28(22-6-4-3-5-7-22)29(37)34-24-12-13-25-26(15-24)39-18-38-25/h3-15,28H,16-18H2,1-2H3,(H,34,37)/t28-/m0/s1.
What are the key properties of (2S)-N-(1,3-benzodioxol-5-yl)-2-[(4-chlorophenyl)methyl-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]-2-phenylacetamide?
(2S)-N-(1,3-benzodioxol-5-yl)-2-[(4-chlorophenyl)methyl-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]-2-phenylacetamide has a molecular weight of 575.09 g/mol, XLogP of 5.98, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(1,3-benzodioxol-5-yl)-2-[(4-chlorophenyl)methyl-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]-2-phenylacetamide is sourced from PubChem (CID 1492026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).