[2-[2-[1-[(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,5-difluorophenyl)-2-hydroxybutyl]-1,2,4-triazol-1-ium-1-yl]ethoxycarbonylamino]phenyl]methyl 2-[2,2-dimethylpropanoyl(methyl)amino]acetate

C40H42F2N7O6S+ — CID 91508612

IUPAC[2-[2-[1-[(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,5-difluorophenyl)-2-hydroxybutyl]-1,2,4-triazol-1-ium-1-yl]ethoxycarbonylamino]phenyl]methyl 2-[2,2-dimethylpropanoyl(methyl)amino]acetate
SMILESC[C@@H](c1nc(-c2ccc(C#N)cc2)cs1)[C@](O)(C[N+]1(CCOC(=O)Nc2ccccc2COC(=O)CN(C)C(=O)C(C)(C)C)C=NC=N1)c1cc(F)ccc1F
InChIInChI=1S/C40H41F2N7O6S/c1-26(36-46-34(22-56-36)28-12-10-27(19-43)11-13-28)40(53,31-18-30(41)14-15-32(31)42)23-49(25-44-24-45-49)16-17-54-38(52)47-33-9-7-6-8-29(33)21-55-35(50)20-48(5)37(51)39(2,3)4/h6-15,18,22,24-26,53H,16-17,20-21,23H2,1-5H3/p+1/t26-,40+,49?/m0/s1
InChIKeyLJZLYBROXMLXQE-FNCFWOFASA-O
MW786.88 g/mol
LogP6.55
Rot. Bonds14

About [2-[2-[1-[(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,5-difluorophenyl)-2-hydroxybutyl]-1,2,4-triazol-1-ium-1-yl]ethoxycarbonylamino]phenyl]methyl 2-[2,2-dimethylpropanoyl(methyl)amino]acetate

[2-[2-[1-[(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,5-difluorophenyl)-2-hydroxybutyl]-1,2,4-triazol-1-ium-1-yl]ethoxycarbonylamino]phenyl]methyl 2-[2,2-dimethylpropanoyl(methyl)amino]acetate (PubChem CID 91508612) has the molecular formula C40H42F2N7O6S+ and a molecular weight of 786.88 g/mol. Its IUPAC name is [2-[2-[1-[(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,5-difluorophenyl)-2-hydroxybutyl]-1,2,4-triazol-1-ium-1-yl]ethoxycarbonylamino]phenyl]methyl 2-[2,2-dimethylpropanoyl(methyl)amino]acetate.

Molecular Properties

Compound Name[2-[2-[1-[(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,5-difluorophenyl)-2-hydroxybutyl]-1,2,4-triazol-1-ium-1-yl]ethoxycarbonylamino]phenyl]methyl 2-[2,2-dimethylpropanoyl(methyl)amino]acetate
PubChem CID91508612
Molecular FormulaC40H42F2N7O6S+
Molecular Weight786.88 g/mol
Exact Mass786.29
IUPAC Name[2-[2-[1-[(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,5-difluorophenyl)-2-hydroxybutyl]-1,2,4-triazol-1-ium-1-yl]ethoxycarbonylamino]phenyl]methyl 2-[2,2-dimethylpropanoyl(methyl)amino]acetate
SMILESC[C@@H](c1nc(-c2ccc(C#N)cc2)cs1)[C@](O)(C[N+]1(CCOC(=O)Nc2ccccc2COC(=O)CN(C)C(=O)C(C)(C)C)C=NC=N1)c1cc(F)ccc1F
InChIInChI=1S/C40H41F2N7O6S/c1-26(36-46-34(22-56-36)28-12-10-27(19-43)11-13-28)40(53,31-18-30(41)14-15-32(31)42)23-49(25-44-24-45-49)16-17-54-38(52)47-33-9-7-6-8-29(33)21-55-35(50)20-48(5)37(51)39(2,3)4/h6-15,18,22,24-26,53H,16-17,20-21,23H2,1-5H3/p+1/t26-,40+,49?/m0/s1
InChIKeyLJZLYBROXMLXQE-FNCFWOFASA-O
XLogP6.55
TPSA166.57 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500786.88
LogP ≤ 56.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[2-[1-[(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,5-difluorophenyl)-2-hydroxybutyl]-1,2,4-triazol-1-ium-1-yl]ethoxycarbonylamino]phenyl]methyl 2-[2,2-dimethylpropanoyl(methyl)amino]acetate?
The IUPAC name of [2-[2-[1-[(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,5-difluorophenyl)-2-hydroxybutyl]-1,2,4-triazol-1-ium-1-yl]ethoxycarbonylamino]phenyl]methyl 2-[2,2-dimethylpropanoyl(methyl)amino]acetate (CID 91508612) is [2-[2-[1-[(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,5-difluorophenyl)-2-hydroxybutyl]-1,2,4-triazol-1-ium-1-yl]ethoxycarbonylamino]phenyl]methyl 2-[2,2-dimethylpropanoyl(methyl)amino]acetate.
What is the SMILES notation for [2-[2-[1-[(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,5-difluorophenyl)-2-hydroxybutyl]-1,2,4-triazol-1-ium-1-yl]ethoxycarbonylamino]phenyl]methyl 2-[2,2-dimethylpropanoyl(methyl)amino]acetate?
The canonical SMILES for [2-[2-[1-[(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,5-difluorophenyl)-2-hydroxybutyl]-1,2,4-triazol-1-ium-1-yl]ethoxycarbonylamino]phenyl]methyl 2-[2,2-dimethylpropanoyl(methyl)amino]acetate is C[C@@H](c1nc(-c2ccc(C#N)cc2)cs1)[C@](O)(C[N+]1(CCOC(=O)Nc2ccccc2COC(=O)CN(C)C(=O)C(C)(C)C)C=NC=N1)c1cc(F)ccc1F.
What is the InChIKey of [2-[2-[1-[(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,5-difluorophenyl)-2-hydroxybutyl]-1,2,4-triazol-1-ium-1-yl]ethoxycarbonylamino]phenyl]methyl 2-[2,2-dimethylpropanoyl(methyl)amino]acetate?
The InChIKey is LJZLYBROXMLXQE-FNCFWOFASA-O. The full InChI is InChI=1S/C40H41F2N7O6S/c1-26(36-46-34(22-56-36)28-12-10-27(19-43)11-13-28)40(53,31-18-30(41)14-15-32(31)42)23-49(25-44-24-45-49)16-17-54-38(52)47-33-9-7-6-8-29(33)21-55-35(50)20-48(5)37(51)39(2,3)4/h6-15,18,22,24-26,53H,16-17,20-21,23H2,1-5H3/p+1/t26-,40+,49?/m0/s1.
What are the key properties of [2-[2-[1-[(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,5-difluorophenyl)-2-hydroxybutyl]-1,2,4-triazol-1-ium-1-yl]ethoxycarbonylamino]phenyl]methyl 2-[2,2-dimethylpropanoyl(methyl)amino]acetate?
[2-[2-[1-[(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,5-difluorophenyl)-2-hydroxybutyl]-1,2,4-triazol-1-ium-1-yl]ethoxycarbonylamino]phenyl]methyl 2-[2,2-dimethylpropanoyl(methyl)amino]acetate has a molecular weight of 786.88 g/mol, XLogP of 6.55, 14 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-[1-[(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,5-difluorophenyl)-2-hydroxybutyl]-1,2,4-triazol-1-ium-1-yl]ethoxycarbonylamino]phenyl]methyl 2-[2,2-dimethylpropanoyl(methyl)amino]acetate is sourced from PubChem (CID 91508612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).