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

C37H40F2N6O9S — CID 137471852

IUPACoxan-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
SMILESCc1cc(=O)n(-c2ccc(C[C@H](NC(=O)c3cc(F)c(NS(=O)(=O)c4ccc(NC(=O)C(C)(C)C)cc4)cc3F)C(=O)OC3CCOCC3)cn2)c(=O)n1C
InChIInChI=1S/C37H40F2N6O9S/c1-21-16-32(46)45(36(50)44(21)5)31-11-6-22(20-40-31)17-30(34(48)54-24-12-14-53-15-13-24)42-33(47)26-18-28(39)29(19-27(26)38)43-55(51,52)25-9-7-23(8-10-25)41-35(49)37(2,3)4/h6-11,16,18-20,24,30,43H,12-15,17H2,1-5H3,(H,41,49)(H,42,47)/t30-/m0/s1
InChIKeyRIJUEPOFNKCOAK-PMERELPUSA-N
MW782.82 g/mol
LogP3.37
Rot. Bonds11

About 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

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 (PubChem CID 137471852) has the molecular formula C37H40F2N6O9S and a molecular weight of 782.82 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameoxan-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
PubChem CID137471852
Molecular FormulaC37H40F2N6O9S
Molecular Weight782.82 g/mol
Exact Mass782.25
IUPAC Nameoxan-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
SMILESCc1cc(=O)n(-c2ccc(C[C@H](NC(=O)c3cc(F)c(NS(=O)(=O)c4ccc(NC(=O)C(C)(C)C)cc4)cc3F)C(=O)OC3CCOCC3)cn2)c(=O)n1C
InChIInChI=1S/C37H40F2N6O9S/c1-21-16-32(46)45(36(50)44(21)5)31-11-6-22(20-40-31)17-30(34(48)54-24-12-14-53-15-13-24)42-33(47)26-18-28(39)29(19-27(26)38)43-55(51,52)25-9-7-23(8-10-25)41-35(49)37(2,3)4/h6-11,16,18-20,24,30,43H,12-15,17H2,1-5H3,(H,41,49)(H,42,47)/t30-/m0/s1
InChIKeyRIJUEPOFNKCOAK-PMERELPUSA-N
XLogP3.37
TPSA196.79 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500782.82
LogP ≤ 53.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Analyze 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 with MolForge

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Related Compounds

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
[(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
CID 161079528
CID 161079528
oxan-4-yl (2S)-2-[[2,5-difluoro-4-[[4-[2-(oxan-4-yl)pyrimidin-5-yl]phenyl]sulfonylamino]benzoyl]amino]-3-[6-(1-methyl-2,4-dioxoquinazolin-3-yl)-3-pyridinyl]propanoate
CID 122498594
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
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
cyclohexyl 2-[[2,5-difluoro-4-[[4-[2-(oxan-4-yl)pyrimidin-5-yl]phenyl]sulfonylamino]benzoyl]amino]-3-[6-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)-3-pyridinyl]propanoate
CID 146290648
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
(2S)-2-[[4-[[4-(cyclopentanecarbonylamino)phenyl]sulfonylamino]-2,5-difluorobenzoyl]amino]-3-[6-(3-methyl-2,6-dioxopyrimidin-1-yl)-3-pyridinyl]propanoic acid
CID 137471835
cyclohexyl 2-[[2,5-difluoro-4-[[4-[2-(methoxymethyl)pyrimidin-5-yl]phenyl]sulfonylamino]benzoyl]amino]-3-[6-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)-3-pyridinyl]propanoate
CID 175154559
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
oxan-4-yl (2S)-2-[[2,5-difluoro-4-[[4-[2-(oxan-4-yl)pyrimidin-5-yl]phenyl]sulfonylamino]benzoyl]amino]-3-[4-(1-methyl-2,4-dioxoquinazolin-3-yl)phenyl]propanoate
CID 122498590

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cc(=O)n(-c2ccc(C[C@H](NC(=O)c3cc(F)c(NS(=O)(=O)c4ccc(NC(=O)C(C)(C)C)cc4)cc3F)C(=O)OC3CCOCC3)cn2)c(=O)n1C.
What is the InChIKey of 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?
The InChIKey is RIJUEPOFNKCOAK-PMERELPUSA-N. The full InChI is InChI=1S/C37H40F2N6O9S/c1-21-16-32(46)45(36(50)44(21)5)31-11-6-22(20-40-31)17-30(34(48)54-24-12-14-53-15-13-24)42-33(47)26-18-28(39)29(19-27(26)38)43-55(51,52)25-9-7-23(8-10-25)41-35(49)37(2,3)4/h6-11,16,18-20,24,30,43H,12-15,17H2,1-5H3,(H,41,49)(H,42,47)/t30-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 782.82 g/mol, XLogP of 3.37, 11 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 137471852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).