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

C37H39F2N7O8S — CID 137471953

IUPACpropan-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
SMILESCC(C)OC(=O)[C@H](Cc1ccc(-n2c(=O)c3c(ncn3C)n(C)c2=O)cc1)NC(=O)c1cc(F)c(NS(=O)(=O)c2ccc(NC(=O)C(C)(C)C)cc2)cc1F
InChIInChI=1S/C37H39F2N7O8S/c1-20(2)54-34(49)29(16-21-8-12-23(13-9-21)46-33(48)30-31(40-19-44(30)6)45(7)36(46)51)42-32(47)25-17-27(39)28(18-26(25)38)43-55(52,53)24-14-10-22(11-15-24)41-35(50)37(3,4)5/h8-15,17-20,29,43H,16H2,1-7H3,(H,41,50)(H,42,47)/t29-/m0/s1
InChIKeyNJFILLFBQPORIS-LJAQVGFWSA-N
MW779.82 g/mol
LogP3.78
Rot. Bonds11

About 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

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 (PubChem CID 137471953) has the molecular formula C37H39F2N7O8S and a molecular weight of 779.82 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namepropan-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
PubChem CID137471953
Molecular FormulaC37H39F2N7O8S
Molecular Weight779.82 g/mol
Exact Mass779.25
IUPAC Namepropan-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
SMILESCC(C)OC(=O)[C@H](Cc1ccc(-n2c(=O)c3c(ncn3C)n(C)c2=O)cc1)NC(=O)c1cc(F)c(NS(=O)(=O)c2ccc(NC(=O)C(C)(C)C)cc2)cc1F
InChIInChI=1S/C37H39F2N7O8S/c1-20(2)54-34(49)29(16-21-8-12-23(13-9-21)46-33(48)30-31(40-19-44(30)6)45(7)36(46)51)42-32(47)25-17-27(39)28(18-26(25)38)43-55(52,53)24-14-10-22(11-15-24)41-35(50)37(3,4)5/h8-15,17-20,29,43H,16H2,1-7H3,(H,41,50)(H,42,47)/t29-/m0/s1
InChIKeyNJFILLFBQPORIS-LJAQVGFWSA-N
XLogP3.78
TPSA192.49 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500779.82
LogP ≤ 53.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

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Related Compounds

(2S)-2-[[4-[[4-(2,2-dimethylpropanoylamino)phenyl]sulfonylamino]-2,5-difluorobenzoyl]amino]-3-[4-(1-methyl-2,4-dioxo-6,8-dihydro-5H-pyrano[3,4-d]pyrimidin-3-yl)phenyl]propanoic acid
CID 137471886
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
1-cyclohexyloxycarbonyloxyethyl (2S)-2-[[4-[[4-(2,2-dimethylpropanoylamino)phenyl]sulfonylamino]-2,5-difluorobenzoyl]amino]-3-[6-(3,4,5-trimethyl-2,6-dioxopyrimidin-1-yl)-3-pyridinyl]propanoate
CID 137471908
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
oxan-4-yl (2S)-3-[6-(3,4-dimethyl-2,6-dioxopyrimidin-1-yl)-3-pyridinyl]-2-[[4-[[4-(2,2-dimethylpropanoylamino)phenyl]sulfonylamino]-2,5-difluorobenzoyl]amino]propanoate
CID 137471852
(2S)-2-[[4-[[4-(2,2-dimethylpropanoylamino)phenyl]sulfonylamino]-2,5-difluorobenzoyl]amino]-3-[5-(1-methyl-2,4-dioxo-5,6,7,8-tetrahydroquinazolin-3-yl)-2-pyridinyl]propanoic acid
CID 137471606
[(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
2-methylpropyl (2S)-4-[6-(3,5-dimethyl-2,6-dioxopyrimidin-1-yl)-3-pyridinyl]-2-[[4-[[4-(2,2-dimethylpropanoylamino)phenyl]sulfonylamino]-2,5-difluorobenzoyl]amino]butanoate
CID 137471960
ethyl (2S)-2-[[2,5-difluoro-4-[[4-[(3,3,3-trifluoro-2,2-dimethylpropanoyl)amino]phenyl]sulfonylamino]benzoyl]amino]-3-[6-(3,5-dimethyl-2,6-dioxopyrimidin-1-yl)-3-pyridinyl]propanoate
CID 137471963
ethyl (2S)-2-[[4-[[4-(2,2-dimethylpropanoylamino)phenyl]sulfonylamino]-2,5-difluorobenzoyl]amino]-4-[6-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)-3-pyridinyl]butanoate
CID 137471814
CID 161079528
CID 161079528
methyl (2S)-2-[[4-[[4-(2,2-dimethylpropanoylamino)phenyl]sulfanylamino]-2,5-difluorobenzoyl]amino]-3-[4-[4-ethenyl-3-methyl-2,6-dioxo-5-[(Z)-prop-1-enyl]pyrimidin-1-yl]phenyl]propanoate
CID 155312447

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)OC(=O)[C@H](Cc1ccc(-n2c(=O)c3c(ncn3C)n(C)c2=O)cc1)NC(=O)c1cc(F)c(NS(=O)(=O)c2ccc(NC(=O)C(C)(C)C)cc2)cc1F.
What is the InChIKey of 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?
The InChIKey is NJFILLFBQPORIS-LJAQVGFWSA-N. The full InChI is InChI=1S/C37H39F2N7O8S/c1-20(2)54-34(49)29(16-21-8-12-23(13-9-21)46-33(48)30-31(40-19-44(30)6)45(7)36(46)51)42-32(47)25-17-27(39)28(18-26(25)38)43-55(52,53)24-14-10-22(11-15-24)41-35(50)37(3,4)5/h8-15,17-20,29,43H,16H2,1-7H3,(H,41,50)(H,42,47)/t29-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 779.82 g/mol, XLogP of 3.78, 11 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 137471953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).