methyl (2S)-2-[[2-(6-amino-4-oxo-1-phenylpyrimidin-2-yl)sulfanylacetyl]amino]-3-benzylsulfanylpropanoate

C23H24N4O4S2 — CID 42586745

IUPACmethyl (2S)-2-[[2-(6-amino-4-oxo-1-phenylpyrimidin-2-yl)sulfanylacetyl]amino]-3-benzylsulfanylpropanoate
SMILESCOC(=O)[C@@H](CSCc1ccccc1)NC(=O)CSc1nc(=O)cc(N)n1-c1ccccc1
InChIInChI=1S/C23H24N4O4S2/c1-31-22(30)18(14-32-13-16-8-4-2-5-9-16)25-21(29)15-33-23-26-20(28)12-19(24)27(23)17-10-6-3-7-11-17/h2-12,18H,13-15,24H2,1H3,(H,25,29)/t18-/m1/s1
InChIKeyRSPBWNDMJPSJOK-GOSISDBHSA-N
MW484.60 g/mol
LogP2.50
Rot. Bonds10

About methyl (2S)-2-[[2-(6-amino-4-oxo-1-phenylpyrimidin-2-yl)sulfanylacetyl]amino]-3-benzylsulfanylpropanoate

methyl (2S)-2-[[2-(6-amino-4-oxo-1-phenylpyrimidin-2-yl)sulfanylacetyl]amino]-3-benzylsulfanylpropanoate (PubChem CID 42586745) has the molecular formula C23H24N4O4S2 and a molecular weight of 484.60 g/mol. Its IUPAC name is methyl (2S)-2-[[2-(6-amino-4-oxo-1-phenylpyrimidin-2-yl)sulfanylacetyl]amino]-3-benzylsulfanylpropanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[2-(6-amino-4-oxo-1-phenylpyrimidin-2-yl)sulfanylacetyl]amino]-3-benzylsulfanylpropanoate
PubChem CID42586745
Molecular FormulaC23H24N4O4S2
Molecular Weight484.60 g/mol
Exact Mass484.12
IUPAC Namemethyl (2S)-2-[[2-(6-amino-4-oxo-1-phenylpyrimidin-2-yl)sulfanylacetyl]amino]-3-benzylsulfanylpropanoate
SMILESCOC(=O)[C@@H](CSCc1ccccc1)NC(=O)CSc1nc(=O)cc(N)n1-c1ccccc1
InChIInChI=1S/C23H24N4O4S2/c1-31-22(30)18(14-32-13-16-8-4-2-5-9-16)25-21(29)15-33-23-26-20(28)12-19(24)27(23)17-10-6-3-7-11-17/h2-12,18H,13-15,24H2,1H3,(H,25,29)/t18-/m1/s1
InChIKeyRSPBWNDMJPSJOK-GOSISDBHSA-N
XLogP2.50
TPSA116.31 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.60
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze methyl (2S)-2-[[2-(6-amino-4-oxo-1-phenylpyrimidin-2-yl)sulfanylacetyl]amino]-3-benzylsulfanylpropanoate with MolForge

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Launch Full Analysis

Related Compounds

methyl 2-[[2-[6-amino-1-(3-methylphenyl)-4-oxopyrimidin-2-yl]sulfanylacetyl]amino]-2-phenylacetate
CID 5300425
methyl (2R)-3-benzylsulfanyl-2-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]propanoate
CID 7305782
methyl (2S)-3-benzylsulfanyl-2-[[2-[(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)sulfanyl]acetyl]amino]propanoate
CID 42586749
methyl 2-[[2-[6-amino-4-oxo-1-(2-phenylethyl)pyrimidin-2-yl]sulfanylacetyl]amino]-3-phenylpropanoate
CID 5302136
methyl (2R)-3-benzylsulfanyl-2-[(3,5-dihydroxybenzoyl)amino]propanoate
CID 155565177
benzyl 2-[6-amino-1-(4-chlorophenyl)-4-oxopyrimidin-2-yl]sulfanylacetate
CID 5004375
methyl 2-[[2-(1-aminoethyl)-1,3-thiazole-4-carbonyl]amino]-3-benzylsulfanylpropanoate
CID 3528961
methyl (2S)-2-[[2-(1,5-diphenylimidazol-2-yl)sulfanylacetyl]amino]-4-methylpentanoate
CID 40964364
ethyl 2-[6-amino-1-(4-methylphenyl)-4-oxopyrimidin-2-yl]sulfanylacetate
CID 17333843
2-[6-amino-1-(4-ethoxyphenyl)-4-oxopyrimidin-2-yl]sulfanyl-N-(furan-2-ylmethyl)acetamide
CID 16832956
methyl 2-[[2-(6-amino-4-oxo-1-prop-2-enylpyrimidin-2-yl)sulfanylacetyl]amino]-4-methylpentanoate
CID 19574848
2-[6-amino-1-(3-methylphenyl)-4-oxopyrimidin-2-yl]sulfanyl-N-(2-cyanophenyl)acetamide
CID 2171462

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[2-(6-amino-4-oxo-1-phenylpyrimidin-2-yl)sulfanylacetyl]amino]-3-benzylsulfanylpropanoate?
The IUPAC name of methyl (2S)-2-[[2-(6-amino-4-oxo-1-phenylpyrimidin-2-yl)sulfanylacetyl]amino]-3-benzylsulfanylpropanoate (CID 42586745) is methyl (2S)-2-[[2-(6-amino-4-oxo-1-phenylpyrimidin-2-yl)sulfanylacetyl]amino]-3-benzylsulfanylpropanoate.
What is the SMILES notation for methyl (2S)-2-[[2-(6-amino-4-oxo-1-phenylpyrimidin-2-yl)sulfanylacetyl]amino]-3-benzylsulfanylpropanoate?
The canonical SMILES for methyl (2S)-2-[[2-(6-amino-4-oxo-1-phenylpyrimidin-2-yl)sulfanylacetyl]amino]-3-benzylsulfanylpropanoate is COC(=O)[C@@H](CSCc1ccccc1)NC(=O)CSc1nc(=O)cc(N)n1-c1ccccc1.
What is the InChIKey of methyl (2S)-2-[[2-(6-amino-4-oxo-1-phenylpyrimidin-2-yl)sulfanylacetyl]amino]-3-benzylsulfanylpropanoate?
The InChIKey is RSPBWNDMJPSJOK-GOSISDBHSA-N. The full InChI is InChI=1S/C23H24N4O4S2/c1-31-22(30)18(14-32-13-16-8-4-2-5-9-16)25-21(29)15-33-23-26-20(28)12-19(24)27(23)17-10-6-3-7-11-17/h2-12,18H,13-15,24H2,1H3,(H,25,29)/t18-/m1/s1.
What are the key properties of methyl (2S)-2-[[2-(6-amino-4-oxo-1-phenylpyrimidin-2-yl)sulfanylacetyl]amino]-3-benzylsulfanylpropanoate?
methyl (2S)-2-[[2-(6-amino-4-oxo-1-phenylpyrimidin-2-yl)sulfanylacetyl]amino]-3-benzylsulfanylpropanoate has a molecular weight of 484.60 g/mol, XLogP of 2.50, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[2-(6-amino-4-oxo-1-phenylpyrimidin-2-yl)sulfanylacetyl]amino]-3-benzylsulfanylpropanoate is sourced from PubChem (CID 42586745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).