(2R)-2-[(1R)-cyclohex-3-en-1-yl]-N-[4-(dimethylamino)phenyl]-2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-[(4-fluorophenyl)methyl]amino]acetamide

C31H36FN5O2S — CID 1492239

IUPAC(2R)-2-[(1R)-cyclohex-3-en-1-yl]-N-[4-(dimethylamino)phenyl]-2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-[(4-fluorophenyl)methyl]amino]acetamide
SMILESCc1cc(C)nc(SCC(=O)N(Cc2ccc(F)cc2)[C@@H](C(=O)Nc2ccc(N(C)C)cc2)[C@H]2CC=CCC2)n1
InChIInChI=1S/C31H36FN5O2S/c1-21-18-22(2)34-31(33-21)40-20-28(38)37(19-23-10-12-25(32)13-11-23)29(24-8-6-5-7-9-24)30(39)35-26-14-16-27(17-15-26)36(3)4/h5-6,10-18,24,29H,7-9,19-20H2,1-4H3,(H,35,39)/t24-,29+/m0/s1
InChIKeyIQKOKLRBELARRX-PWUYWRBVSA-N
MW561.73 g/mol
LogP5.78
Rot. Bonds10

About (2R)-2-[(1R)-cyclohex-3-en-1-yl]-N-[4-(dimethylamino)phenyl]-2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-[(4-fluorophenyl)methyl]amino]acetamide

(2R)-2-[(1R)-cyclohex-3-en-1-yl]-N-[4-(dimethylamino)phenyl]-2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-[(4-fluorophenyl)methyl]amino]acetamide (PubChem CID 1492239) has the molecular formula C31H36FN5O2S and a molecular weight of 561.73 g/mol. Its IUPAC name is (2R)-2-[(1R)-cyclohex-3-en-1-yl]-N-[4-(dimethylamino)phenyl]-2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-[(4-fluorophenyl)methyl]amino]acetamide.

Molecular Properties

Compound Name(2R)-2-[(1R)-cyclohex-3-en-1-yl]-N-[4-(dimethylamino)phenyl]-2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-[(4-fluorophenyl)methyl]amino]acetamide
PubChem CID1492239
Molecular FormulaC31H36FN5O2S
Molecular Weight561.73 g/mol
Exact Mass561.26
IUPAC Name(2R)-2-[(1R)-cyclohex-3-en-1-yl]-N-[4-(dimethylamino)phenyl]-2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-[(4-fluorophenyl)methyl]amino]acetamide
SMILESCc1cc(C)nc(SCC(=O)N(Cc2ccc(F)cc2)[C@@H](C(=O)Nc2ccc(N(C)C)cc2)[C@H]2CC=CCC2)n1
InChIInChI=1S/C31H36FN5O2S/c1-21-18-22(2)34-31(33-21)40-20-28(38)37(19-23-10-12-25(32)13-11-23)29(24-8-6-5-7-9-24)30(39)35-26-14-16-27(17-15-26)36(3)4/h5-6,10-18,24,29H,7-9,19-20H2,1-4H3,(H,35,39)/t24-,29+/m0/s1
InChIKeyIQKOKLRBELARRX-PWUYWRBVSA-N
XLogP5.78
TPSA78.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.73
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-[(4-chlorophenyl)methyl-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]-2-cyclohex-3-en-1-yl-N-[4-(dimethylamino)phenyl]acetamide
CID 43821652
N-[4-(dimethylamino)phenyl]-2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-[(4-fluorophenyl)methyl]amino]-2-(4-fluorophenyl)acetamide
CID 4181708
(2R)-N-[4-(dimethylamino)phenyl]-2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-[(4-methylphenyl)methyl]amino]-2-(4-fluorophenyl)acetamide
CID 2721823
2-cyclohex-3-en-1-yl-2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-[(4-methoxyphenyl)methyl]amino]-N-(4-morpholin-4-ylphenyl)acetamide
CID 43822058
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
(2R)-2-[(1S)-cyclohex-3-en-1-yl]-2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-(pyridin-3-ylmethyl)amino]-N-(4-methoxyphenyl)acetamide
CID 1492197
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
(2S)-2-[(1S)-cyclohex-3-en-1-yl]-2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-(pyridin-3-ylmethyl)amino]-N-(4-morpholin-4-ylphenyl)acetamide
CID 98204267
N-[4-(dimethylamino)phenyl]-2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-[(4-methylphenyl)methyl]amino]-3-methylbutanamide
CID 43821602
2-[benzyl-(2-phenylacetyl)amino]-2-cyclohex-3-en-1-yl-N-[4-(dimethylamino)phenyl]acetamide
CID 43820896

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(1R)-cyclohex-3-en-1-yl]-N-[4-(dimethylamino)phenyl]-2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-[(4-fluorophenyl)methyl]amino]acetamide?
The IUPAC name of (2R)-2-[(1R)-cyclohex-3-en-1-yl]-N-[4-(dimethylamino)phenyl]-2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-[(4-fluorophenyl)methyl]amino]acetamide (CID 1492239) is (2R)-2-[(1R)-cyclohex-3-en-1-yl]-N-[4-(dimethylamino)phenyl]-2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-[(4-fluorophenyl)methyl]amino]acetamide.
What is the SMILES notation for (2R)-2-[(1R)-cyclohex-3-en-1-yl]-N-[4-(dimethylamino)phenyl]-2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-[(4-fluorophenyl)methyl]amino]acetamide?
The canonical SMILES for (2R)-2-[(1R)-cyclohex-3-en-1-yl]-N-[4-(dimethylamino)phenyl]-2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-[(4-fluorophenyl)methyl]amino]acetamide is Cc1cc(C)nc(SCC(=O)N(Cc2ccc(F)cc2)[C@@H](C(=O)Nc2ccc(N(C)C)cc2)[C@H]2CC=CCC2)n1.
What is the InChIKey of (2R)-2-[(1R)-cyclohex-3-en-1-yl]-N-[4-(dimethylamino)phenyl]-2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-[(4-fluorophenyl)methyl]amino]acetamide?
The InChIKey is IQKOKLRBELARRX-PWUYWRBVSA-N. The full InChI is InChI=1S/C31H36FN5O2S/c1-21-18-22(2)34-31(33-21)40-20-28(38)37(19-23-10-12-25(32)13-11-23)29(24-8-6-5-7-9-24)30(39)35-26-14-16-27(17-15-26)36(3)4/h5-6,10-18,24,29H,7-9,19-20H2,1-4H3,(H,35,39)/t24-,29+/m0/s1.
What are the key properties of (2R)-2-[(1R)-cyclohex-3-en-1-yl]-N-[4-(dimethylamino)phenyl]-2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-[(4-fluorophenyl)methyl]amino]acetamide?
(2R)-2-[(1R)-cyclohex-3-en-1-yl]-N-[4-(dimethylamino)phenyl]-2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-[(4-fluorophenyl)methyl]amino]acetamide has a molecular weight of 561.73 g/mol, XLogP of 5.78, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(1R)-cyclohex-3-en-1-yl]-N-[4-(dimethylamino)phenyl]-2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-[(4-fluorophenyl)methyl]amino]acetamide is sourced from PubChem (CID 1492239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).