propan-2-yl (2S)-2-[[4-[[4-(2-cyclopropylacetyl)phenyl]sulfonylamino]-2,6-difluorobenzoyl]amino]-3-[4-(3-methyl-2,6-dioxopyrimidin-1-yl)phenyl]propanoate

C35H34F2N4O8S — CID 161448990

IUPACpropan-2-yl (2S)-2-[[4-[[4-(2-cyclopropylacetyl)phenyl]sulfonylamino]-2,6-difluorobenzoyl]amino]-3-[4-(3-methyl-2,6-dioxopyrimidin-1-yl)phenyl]propanoate
SMILESCC(C)OC(=O)[C@H](Cc1ccc(-n2c(=O)ccn(C)c2=O)cc1)NC(=O)c1c(F)cc(NS(=O)(=O)c2ccc(C(=O)CC3CC3)cc2)cc1F
InChIInChI=1S/C35H34F2N4O8S/c1-20(2)49-34(45)29(16-21-6-10-25(11-7-21)41-31(43)14-15-40(3)35(41)46)38-33(44)32-27(36)18-24(19-28(32)37)39-50(47,48)26-12-8-23(9-13-26)30(42)17-22-4-5-22/h6-15,18-20,22,29,39H,4-5,16-17H2,1-3H3,(H,38,44)/t29-/m0/s1
InChIKeyWAGTXTXDGRESFG-LJAQVGFWSA-N
MW708.74 g/mol
LogP3.89
Rot. Bonds13

About propan-2-yl (2S)-2-[[4-[[4-(2-cyclopropylacetyl)phenyl]sulfonylamino]-2,6-difluorobenzoyl]amino]-3-[4-(3-methyl-2,6-dioxopyrimidin-1-yl)phenyl]propanoate

propan-2-yl (2S)-2-[[4-[[4-(2-cyclopropylacetyl)phenyl]sulfonylamino]-2,6-difluorobenzoyl]amino]-3-[4-(3-methyl-2,6-dioxopyrimidin-1-yl)phenyl]propanoate (PubChem CID 161448990) has the molecular formula C35H34F2N4O8S and a molecular weight of 708.74 g/mol. Its IUPAC name is propan-2-yl (2S)-2-[[4-[[4-(2-cyclopropylacetyl)phenyl]sulfonylamino]-2,6-difluorobenzoyl]amino]-3-[4-(3-methyl-2,6-dioxopyrimidin-1-yl)phenyl]propanoate.

Molecular Properties

Compound Namepropan-2-yl (2S)-2-[[4-[[4-(2-cyclopropylacetyl)phenyl]sulfonylamino]-2,6-difluorobenzoyl]amino]-3-[4-(3-methyl-2,6-dioxopyrimidin-1-yl)phenyl]propanoate
PubChem CID161448990
Molecular FormulaC35H34F2N4O8S
Molecular Weight708.74 g/mol
Exact Mass708.21
IUPAC Namepropan-2-yl (2S)-2-[[4-[[4-(2-cyclopropylacetyl)phenyl]sulfonylamino]-2,6-difluorobenzoyl]amino]-3-[4-(3-methyl-2,6-dioxopyrimidin-1-yl)phenyl]propanoate
SMILESCC(C)OC(=O)[C@H](Cc1ccc(-n2c(=O)ccn(C)c2=O)cc1)NC(=O)c1c(F)cc(NS(=O)(=O)c2ccc(C(=O)CC3CC3)cc2)cc1F
InChIInChI=1S/C35H34F2N4O8S/c1-20(2)49-34(45)29(16-21-6-10-25(11-7-21)41-31(43)14-15-40(3)35(41)46)38-33(44)32-27(36)18-24(19-28(32)37)39-50(47,48)26-12-8-23(9-13-26)30(42)17-22-4-5-22/h6-15,18-20,22,29,39H,4-5,16-17H2,1-3H3,(H,38,44)/t29-/m0/s1
InChIKeyWAGTXTXDGRESFG-LJAQVGFWSA-N
XLogP3.89
TPSA162.64 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500708.74
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze propan-2-yl (2S)-2-[[4-[[4-(2-cyclopropylacetyl)phenyl]sulfonylamino]-2,6-difluorobenzoyl]amino]-3-[4-(3-methyl-2,6-dioxopyrimidin-1-yl)phenyl]propanoate with MolForge

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Related Compounds

oxan-4-ylmethyl (2S)-2-[[4-[[4-(2-cyclopropylacetyl)phenyl]sulfonylamino]-2,6-difluorobenzoyl]amino]-3-[4-(3-methyl-2,6-dioxopyrimidin-1-yl)phenyl]propanoate
CID 162140389
(2S)-2-[[2,6-difluoro-4-[(4-propylphenyl)sulfonylamino]benzoyl]amino]-3-[4-(3-methyl-2,6-dioxopyrimidin-1-yl)phenyl]propanoic acid
CID 159832898
(2S)-2-[[4-[(6-butanoyl-3-pyridinyl)sulfonylamino]-2,6-difluorobenzoyl]amino]-3-[4-(3-methyl-2,6-dioxopyrimidin-1-yl)phenyl]propanoic acid
CID 161494981
(2S)-2-[[4-[[4-(cyclopropylcarbamoyl)phenyl]sulfonylamino]-2,6-difluorobenzoyl]amino]-3-[4-(1,3,4-trimethyl-2,6-dioxopyrimidin-5-yl)phenyl]propanoic acid
CID 122500518
(2S)-2-[[2,6-difluoro-4-[[4-(methylaminomethyl)phenyl]sulfonylamino]benzoyl]amino]-3-[4-(3-methyl-2,6-dioxo-1,3-diazinan-1-yl)phenyl]propanoic acid
CID 131953812
propan-2-yl (2S)-3-[4-(3,7-dimethyl-2,6-dioxopurin-1-yl)phenyl]-2-[[4-[[4-(2,2-dimethylpropanoylamino)phenyl]sulfonylamino]-2,5-difluorobenzoyl]amino]propanoate
CID 137471953
(2S)-2-[[2,6-difluoro-4-(pyridin-4-ylsulfonylamino)benzoyl]amino]-3-[4-(3-methyl-2,6-dioxo-1,3-diazinan-1-yl)phenyl]propanoic acid
CID 131953805
[(1S)-1-cyclohexyloxycarbonyloxyethyl] (2S)-2-[[4-[[4-(2,2-dimethylpropanoylamino)phenyl]sulfonylamino]-2,5-difluorobenzoyl]amino]-3-[6-(3-methyl-2,6-dioxopyrimidin-1-yl)-3-pyridinyl]propanoate
CID 137471824
propan-2-yl (2S)-2-[[2,5-difluoro-4-[[4-[2-(methoxymethyl)pyrimidin-5-yl]phenyl]sulfonylamino]benzoyl]amino]-3-[4-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)phenyl]propanoate
CID 122498532
(2S)-2-[[2,6-difluoro-4-[(5-pyrrol-1-yl-2-pyridinyl)sulfonylamino]benzoyl]amino]-3-[4-(3-methyl-2,6-dioxo-1,3-diazinan-1-yl)phenyl]propanoic acid
CID 131953788
propan-2-yl (2S)-2-[[4-[[4-[(1-cyanocyclopropanecarbonyl)amino]phenyl]sulfonylamino]-2,5-difluorobenzoyl]amino]-3-[6-(3,5-dimethyl-2,6-dioxopyrimidin-1-yl)-3-pyridinyl]propanoate
CID 137471870
propan-2-yl (2S)-2-[(2-chloro-6-fluorobenzoyl)amino]-3-[4-[1-methyl-6-(methylaminomethyl)-2,4-dioxoquinazolin-3-yl]phenyl]propanoate
CID 59679376

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2S)-2-[[4-[[4-(2-cyclopropylacetyl)phenyl]sulfonylamino]-2,6-difluorobenzoyl]amino]-3-[4-(3-methyl-2,6-dioxopyrimidin-1-yl)phenyl]propanoate?
The IUPAC name of propan-2-yl (2S)-2-[[4-[[4-(2-cyclopropylacetyl)phenyl]sulfonylamino]-2,6-difluorobenzoyl]amino]-3-[4-(3-methyl-2,6-dioxopyrimidin-1-yl)phenyl]propanoate (CID 161448990) is propan-2-yl (2S)-2-[[4-[[4-(2-cyclopropylacetyl)phenyl]sulfonylamino]-2,6-difluorobenzoyl]amino]-3-[4-(3-methyl-2,6-dioxopyrimidin-1-yl)phenyl]propanoate.
What is the SMILES notation for propan-2-yl (2S)-2-[[4-[[4-(2-cyclopropylacetyl)phenyl]sulfonylamino]-2,6-difluorobenzoyl]amino]-3-[4-(3-methyl-2,6-dioxopyrimidin-1-yl)phenyl]propanoate?
The canonical SMILES for propan-2-yl (2S)-2-[[4-[[4-(2-cyclopropylacetyl)phenyl]sulfonylamino]-2,6-difluorobenzoyl]amino]-3-[4-(3-methyl-2,6-dioxopyrimidin-1-yl)phenyl]propanoate is CC(C)OC(=O)[C@H](Cc1ccc(-n2c(=O)ccn(C)c2=O)cc1)NC(=O)c1c(F)cc(NS(=O)(=O)c2ccc(C(=O)CC3CC3)cc2)cc1F.
What is the InChIKey of propan-2-yl (2S)-2-[[4-[[4-(2-cyclopropylacetyl)phenyl]sulfonylamino]-2,6-difluorobenzoyl]amino]-3-[4-(3-methyl-2,6-dioxopyrimidin-1-yl)phenyl]propanoate?
The InChIKey is WAGTXTXDGRESFG-LJAQVGFWSA-N. The full InChI is InChI=1S/C35H34F2N4O8S/c1-20(2)49-34(45)29(16-21-6-10-25(11-7-21)41-31(43)14-15-40(3)35(41)46)38-33(44)32-27(36)18-24(19-28(32)37)39-50(47,48)26-12-8-23(9-13-26)30(42)17-22-4-5-22/h6-15,18-20,22,29,39H,4-5,16-17H2,1-3H3,(H,38,44)/t29-/m0/s1.
What are the key properties of propan-2-yl (2S)-2-[[4-[[4-(2-cyclopropylacetyl)phenyl]sulfonylamino]-2,6-difluorobenzoyl]amino]-3-[4-(3-methyl-2,6-dioxopyrimidin-1-yl)phenyl]propanoate?
propan-2-yl (2S)-2-[[4-[[4-(2-cyclopropylacetyl)phenyl]sulfonylamino]-2,6-difluorobenzoyl]amino]-3-[4-(3-methyl-2,6-dioxopyrimidin-1-yl)phenyl]propanoate has a molecular weight of 708.74 g/mol, XLogP of 3.89, 13 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (2S)-2-[[4-[[4-(2-cyclopropylacetyl)phenyl]sulfonylamino]-2,6-difluorobenzoyl]amino]-3-[4-(3-methyl-2,6-dioxopyrimidin-1-yl)phenyl]propanoate is sourced from PubChem (CID 161448990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).