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

C37H42F2N6O8S — CID 137471960

IUPAC2-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
SMILESCc1cn(C)c(=O)n(-c2ccc(CC[C@H](NC(=O)c3cc(F)c(NS(=O)(=O)c4ccc(NC(=O)C(C)(C)C)cc4)cc3F)C(=O)OCC(C)C)cn2)c1=O
InChIInChI=1S/C37H42F2N6O8S/c1-21(2)20-53-34(48)29(14-8-23-9-15-31(40-18-23)45-33(47)22(3)19-44(7)36(45)50)42-32(46)26-16-28(39)30(17-27(26)38)43-54(51,52)25-12-10-24(11-13-25)41-35(49)37(4,5)6/h9-13,15-19,21,29,43H,8,14,20H2,1-7H3,(H,41,49)(H,42,46)/t29-/m0/s1
InChIKeyVNAHGHYDQOKALB-LJAQVGFWSA-N
MW768.84 g/mol
LogP4.23
Rot. Bonds13

About 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

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 (PubChem CID 137471960) has the molecular formula C37H42F2N6O8S and a molecular weight of 768.84 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-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
PubChem CID137471960
Molecular FormulaC37H42F2N6O8S
Molecular Weight768.84 g/mol
Exact Mass768.28
IUPAC Name2-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
SMILESCc1cn(C)c(=O)n(-c2ccc(CC[C@H](NC(=O)c3cc(F)c(NS(=O)(=O)c4ccc(NC(=O)C(C)(C)C)cc4)cc3F)C(=O)OCC(C)C)cn2)c1=O
InChIInChI=1S/C37H42F2N6O8S/c1-21(2)20-53-34(48)29(14-8-23-9-15-31(40-18-23)45-33(47)22(3)19-44(7)36(45)50)42-32(46)26-16-28(39)30(17-27(26)38)43-54(51,52)25-12-10-24(11-13-25)41-35(49)37(4,5)6/h9-13,15-19,21,29,43H,8,14,20H2,1-7H3,(H,41,49)(H,42,46)/t29-/m0/s1
InChIKeyVNAHGHYDQOKALB-LJAQVGFWSA-N
XLogP4.23
TPSA187.56 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500768.84
LogP ≤ 54.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

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 174036607
CID 174036607
CID 161079528
CID 161079528
(2S)-3-[6-(3,5-dimethyl-2,6-dioxopyrimidin-1-yl)-3-pyridinyl]-2-[[4-[[4-(4,4-dimethylpent-2-ynoylamino)phenyl]sulfonylamino]-2,5-difluorobenzoyl]amino]propanoic acid
CID 137471610
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
(2S)-3-[6-(3,5-dimethyl-2,6-dioxopyrimidin-1-yl)-3-pyridinyl]-2-[[4-[[5-(2,2-dimethylpropanoylamino)-1H-indol-2-yl]sulfonylamino]-2,5-difluorobenzoyl]amino]propanoic acid
CID 137471840
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
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
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-[[4-[[4-(cyclopentanecarbonylamino)phenyl]sulfonylamino]-2,5-difluorobenzoyl]amino]-3-[6-(3-methyl-2,6-dioxopyrimidin-1-yl)-3-pyridinyl]propanoic acid
CID 137471835

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cn(C)c(=O)n(-c2ccc(CC[C@H](NC(=O)c3cc(F)c(NS(=O)(=O)c4ccc(NC(=O)C(C)(C)C)cc4)cc3F)C(=O)OCC(C)C)cn2)c1=O.
What is the InChIKey of 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?
The InChIKey is VNAHGHYDQOKALB-LJAQVGFWSA-N. The full InChI is InChI=1S/C37H42F2N6O8S/c1-21(2)20-53-34(48)29(14-8-23-9-15-31(40-18-23)45-33(47)22(3)19-44(7)36(45)50)42-32(46)26-16-28(39)30(17-27(26)38)43-54(51,52)25-12-10-24(11-13-25)41-35(49)37(4,5)6/h9-13,15-19,21,29,43H,8,14,20H2,1-7H3,(H,41,49)(H,42,46)/t29-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 768.84 g/mol, XLogP of 4.23, 13 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 137471960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).