2-[[2-[1-[1-[(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,5-difluorophenyl)-2-hydroxybutyl]-1,2,4-triazol-4-ium-4-yl]ethoxycarbonyl-methylamino]-3-pyridinyl]methyl-methylamino]acetic acid;hydrogen sulfate

C35H36F2N8O9S2 — CID 172632616

IUPAC2-[[2-[1-[1-[(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,5-difluorophenyl)-2-hydroxybutyl]-1,2,4-triazol-4-ium-4-yl]ethoxycarbonyl-methylamino]-3-pyridinyl]methyl-methylamino]acetic acid;hydrogen sulfate
SMILESCC(OC(=O)N(C)c1ncccc1CN(C)CC(=O)O)[n+]1cnn(C[C@](O)(c2cc(F)ccc2F)[C@@H](C)c2nc(-c3ccc(C#N)cc3)cs2)c1.O=S(=O)([O-])O
InChIInChI=1S/C35H34F2N8O5S.H2O4S/c1-22(33-41-30(18-51-33)25-9-7-24(15-38)8-10-25)35(49,28-14-27(36)11-12-29(28)37)19-45-21-44(20-40-45)23(2)50-34(48)43(4)32-26(6-5-13-39-32)16-42(3)17-31(46)47;1-5(2,3)4/h5-14,18,20-23,49H,16-17,19H2,1-4H3;(H2,1,2,3,4)/t22-,23?,35+;/m0./s1
InChIKeyYKWYMKZFGXWCIO-KLFWAVJMSA-N
MW814.85 g/mol
LogP3.84
Rot. Bonds13

About 2-[[2-[1-[1-[(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,5-difluorophenyl)-2-hydroxybutyl]-1,2,4-triazol-4-ium-4-yl]ethoxycarbonyl-methylamino]-3-pyridinyl]methyl-methylamino]acetic acid;hydrogen sulfate

2-[[2-[1-[1-[(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,5-difluorophenyl)-2-hydroxybutyl]-1,2,4-triazol-4-ium-4-yl]ethoxycarbonyl-methylamino]-3-pyridinyl]methyl-methylamino]acetic acid;hydrogen sulfate (PubChem CID 172632616) has the molecular formula C35H36F2N8O9S2 and a molecular weight of 814.85 g/mol. Its IUPAC name is 2-[[2-[1-[1-[(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,5-difluorophenyl)-2-hydroxybutyl]-1,2,4-triazol-4-ium-4-yl]ethoxycarbonyl-methylamino]-3-pyridinyl]methyl-methylamino]acetic acid;hydrogen sulfate.

Molecular Properties

Compound Name2-[[2-[1-[1-[(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,5-difluorophenyl)-2-hydroxybutyl]-1,2,4-triazol-4-ium-4-yl]ethoxycarbonyl-methylamino]-3-pyridinyl]methyl-methylamino]acetic acid;hydrogen sulfate
PubChem CID172632616
Molecular FormulaC35H36F2N8O9S2
Molecular Weight814.85 g/mol
Exact Mass814.20
IUPAC Name2-[[2-[1-[1-[(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,5-difluorophenyl)-2-hydroxybutyl]-1,2,4-triazol-4-ium-4-yl]ethoxycarbonyl-methylamino]-3-pyridinyl]methyl-methylamino]acetic acid;hydrogen sulfate
SMILESCC(OC(=O)N(C)c1ncccc1CN(C)CC(=O)O)[n+]1cnn(C[C@](O)(c2cc(F)ccc2F)[C@@H](C)c2nc(-c3ccc(C#N)cc3)cs2)c1.O=S(=O)([O-])O
InChIInChI=1S/C35H34F2N8O5S.H2O4S/c1-22(33-41-30(18-51-33)25-9-7-24(15-38)8-10-25)35(49,28-14-27(36)11-12-29(28)37)19-45-21-44(20-40-45)23(2)50-34(48)43(4)32-26(6-5-13-39-32)16-42(3)17-31(46)47;1-5(2,3)4/h5-14,18,20-23,49H,16-17,19H2,1-4H3;(H2,1,2,3,4)/t22-,23?,35+;/m0./s1
InChIKeyYKWYMKZFGXWCIO-KLFWAVJMSA-N
XLogP3.84
TPSA239.01 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds13
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500814.85
LogP ≤ 53.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

Analyze 2-[[2-[1-[1-[(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,5-difluorophenyl)-2-hydroxybutyl]-1,2,4-triazol-4-ium-4-yl]ethoxycarbonyl-methylamino]-3-pyridinyl]methyl-methylamino]acetic acid;hydrogen sulfate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[1-[1-[(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,5-difluorophenyl)-2-hydroxybutyl]-1,2,4-triazol-4-ium-4-yl]ethoxycarbonyl-methylamino]-3-pyridinyl]methyl-methylamino]acetic acid;hydrogen sulfate?
The IUPAC name of 2-[[2-[1-[1-[(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,5-difluorophenyl)-2-hydroxybutyl]-1,2,4-triazol-4-ium-4-yl]ethoxycarbonyl-methylamino]-3-pyridinyl]methyl-methylamino]acetic acid;hydrogen sulfate (CID 172632616) is 2-[[2-[1-[1-[(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,5-difluorophenyl)-2-hydroxybutyl]-1,2,4-triazol-4-ium-4-yl]ethoxycarbonyl-methylamino]-3-pyridinyl]methyl-methylamino]acetic acid;hydrogen sulfate.
What is the SMILES notation for 2-[[2-[1-[1-[(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,5-difluorophenyl)-2-hydroxybutyl]-1,2,4-triazol-4-ium-4-yl]ethoxycarbonyl-methylamino]-3-pyridinyl]methyl-methylamino]acetic acid;hydrogen sulfate?
The canonical SMILES for 2-[[2-[1-[1-[(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,5-difluorophenyl)-2-hydroxybutyl]-1,2,4-triazol-4-ium-4-yl]ethoxycarbonyl-methylamino]-3-pyridinyl]methyl-methylamino]acetic acid;hydrogen sulfate is CC(OC(=O)N(C)c1ncccc1CN(C)CC(=O)O)[n+]1cnn(C[C@](O)(c2cc(F)ccc2F)[C@@H](C)c2nc(-c3ccc(C#N)cc3)cs2)c1.O=S(=O)([O-])O.
What is the InChIKey of 2-[[2-[1-[1-[(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,5-difluorophenyl)-2-hydroxybutyl]-1,2,4-triazol-4-ium-4-yl]ethoxycarbonyl-methylamino]-3-pyridinyl]methyl-methylamino]acetic acid;hydrogen sulfate?
The InChIKey is YKWYMKZFGXWCIO-KLFWAVJMSA-N. The full InChI is InChI=1S/C35H34F2N8O5S.H2O4S/c1-22(33-41-30(18-51-33)25-9-7-24(15-38)8-10-25)35(49,28-14-27(36)11-12-29(28)37)19-45-21-44(20-40-45)23(2)50-34(48)43(4)32-26(6-5-13-39-32)16-42(3)17-31(46)47;1-5(2,3)4/h5-14,18,20-23,49H,16-17,19H2,1-4H3;(H2,1,2,3,4)/t22-,23?,35+;/m0./s1.
What are the key properties of 2-[[2-[1-[1-[(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,5-difluorophenyl)-2-hydroxybutyl]-1,2,4-triazol-4-ium-4-yl]ethoxycarbonyl-methylamino]-3-pyridinyl]methyl-methylamino]acetic acid;hydrogen sulfate?
2-[[2-[1-[1-[(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,5-difluorophenyl)-2-hydroxybutyl]-1,2,4-triazol-4-ium-4-yl]ethoxycarbonyl-methylamino]-3-pyridinyl]methyl-methylamino]acetic acid;hydrogen sulfate has a molecular weight of 814.85 g/mol, XLogP of 3.84, 13 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[1-[1-[(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,5-difluorophenyl)-2-hydroxybutyl]-1,2,4-triazol-4-ium-4-yl]ethoxycarbonyl-methylamino]-3-pyridinyl]methyl-methylamino]acetic acid;hydrogen sulfate is sourced from PubChem (CID 172632616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).