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

C34H33F5N6O8S — CID 137471963

IUPACethyl (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
SMILESCCOC(=O)[C@H](Cc1ccc(-n2c(=O)c(C)cn(C)c2=O)nc1)NC(=O)c1cc(F)c(NS(=O)(=O)c2ccc(NC(=O)C(C)(C)C(F)(F)F)cc2)cc1F
InChIInChI=1S/C34H33F5N6O8S/c1-6-53-30(48)26(13-19-7-12-27(40-16-19)45-29(47)18(2)17-44(5)32(45)50)42-28(46)22-14-24(36)25(15-23(22)35)43-54(51,52)21-10-8-20(9-11-21)41-31(49)33(3,4)34(37,38)39/h7-12,14-17,26,43H,6,13H2,1-5H3,(H,41,49)(H,42,46)/t26-/m0/s1
InChIKeyXMQVKKRBCWYYMH-SANMLTNESA-N
MW780.73 g/mol
LogP3.75
Rot. Bonds12

About 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

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 (PubChem CID 137471963) has the molecular formula C34H33F5N6O8S and a molecular weight of 780.73 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl (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
PubChem CID137471963
Molecular FormulaC34H33F5N6O8S
Molecular Weight780.73 g/mol
Exact Mass780.20
IUPAC Nameethyl (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
SMILESCCOC(=O)[C@H](Cc1ccc(-n2c(=O)c(C)cn(C)c2=O)nc1)NC(=O)c1cc(F)c(NS(=O)(=O)c2ccc(NC(=O)C(C)(C)C(F)(F)F)cc2)cc1F
InChIInChI=1S/C34H33F5N6O8S/c1-6-53-30(48)26(13-19-7-12-27(40-16-19)45-29(47)18(2)17-44(5)32(45)50)42-28(46)22-14-24(36)25(15-23(22)35)43-54(51,52)21-10-8-20(9-11-21)41-31(49)33(3,4)34(37,38)39/h7-12,14-17,26,43H,6,13H2,1-5H3,(H,41,49)(H,42,46)/t26-/m0/s1
InChIKeyXMQVKKRBCWYYMH-SANMLTNESA-N
XLogP3.75
TPSA187.56 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500780.73
LogP ≤ 53.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)[C@H](Cc1ccc(-n2c(=O)c(C)cn(C)c2=O)nc1)NC(=O)c1cc(F)c(NS(=O)(=O)c2ccc(NC(=O)C(C)(C)C(F)(F)F)cc2)cc1F.
What is the InChIKey of 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?
The InChIKey is XMQVKKRBCWYYMH-SANMLTNESA-N. The full InChI is InChI=1S/C34H33F5N6O8S/c1-6-53-30(48)26(13-19-7-12-27(40-16-19)45-29(47)18(2)17-44(5)32(45)50)42-28(46)22-14-24(36)25(15-23(22)35)43-54(51,52)21-10-8-20(9-11-21)41-31(49)33(3,4)34(37,38)39/h7-12,14-17,26,43H,6,13H2,1-5H3,(H,41,49)(H,42,46)/t26-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 780.73 g/mol, XLogP of 3.75, 12 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 137471963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).