cis-(1R,2R)-2-[[2-hydroxyethyl(methyl)carbamoyl]oxymethyl]-2-phenyl-1-[[5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-2-yl]sulfonylamino]cyclopropane-1-carboxylic acid

C23H22F3N3O8S2 — CID 67526230

IUPACcis-(1R,2R)-2-[[2-hydroxyethyl(methyl)carbamoyl]oxymethyl]-2-phenyl-1-[[5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-2-yl]sulfonylamino]cyclopropane-1-carboxylic acid
SMILESCN(CCO)C(=O)OC[C@@]1(c2ccccc2)C[C@]1(NS(=O)(=O)c1ccc(-c2cc(C(F)(F)F)on2)s1)C(=O)O
InChIInChI=1S/C23H22F3N3O8S2/c1-29(9-10-30)20(33)36-13-21(14-5-3-2-4-6-14)12-22(21,19(31)32)28-39(34,35)18-8-7-16(38-18)15-11-17(37-27-15)23(24,25)26/h2-8,11,28,30H,9-10,12-13H2,1H3,(H,31,32)/t21-,22+/m1/s1
InChIKeyAGESSTMPYYEBHB-YADHBBJMSA-N
MW589.57 g/mol
LogP2.93
Rot. Bonds10

About cis-(1R,2R)-2-[[2-hydroxyethyl(methyl)carbamoyl]oxymethyl]-2-phenyl-1-[[5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-2-yl]sulfonylamino]cyclopropane-1-carboxylic acid

cis-(1R,2R)-2-[[2-hydroxyethyl(methyl)carbamoyl]oxymethyl]-2-phenyl-1-[[5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-2-yl]sulfonylamino]cyclopropane-1-carboxylic acid (PubChem CID 67526230) has the molecular formula C23H22F3N3O8S2 and a molecular weight of 589.57 g/mol. Its IUPAC name is cis-(1R,2R)-2-[[2-hydroxyethyl(methyl)carbamoyl]oxymethyl]-2-phenyl-1-[[5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-2-yl]sulfonylamino]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1R,2R)-2-[[2-hydroxyethyl(methyl)carbamoyl]oxymethyl]-2-phenyl-1-[[5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-2-yl]sulfonylamino]cyclopropane-1-carboxylic acid
PubChem CID67526230
Molecular FormulaC23H22F3N3O8S2
Molecular Weight589.57 g/mol
Exact Mass589.08
IUPAC Namecis-(1R,2R)-2-[[2-hydroxyethyl(methyl)carbamoyl]oxymethyl]-2-phenyl-1-[[5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-2-yl]sulfonylamino]cyclopropane-1-carboxylic acid
SMILESCN(CCO)C(=O)OC[C@@]1(c2ccccc2)C[C@]1(NS(=O)(=O)c1ccc(-c2cc(C(F)(F)F)on2)s1)C(=O)O
InChIInChI=1S/C23H22F3N3O8S2/c1-29(9-10-30)20(33)36-13-21(14-5-3-2-4-6-14)12-22(21,19(31)32)28-39(34,35)18-8-7-16(38-18)15-11-17(37-27-15)23(24,25)26/h2-8,11,28,30H,9-10,12-13H2,1H3,(H,31,32)/t21-,22+/m1/s1
InChIKeyAGESSTMPYYEBHB-YADHBBJMSA-N
XLogP2.93
TPSA159.27 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500589.57
LogP ≤ 52.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze cis-(1R,2R)-2-[[2-hydroxyethyl(methyl)carbamoyl]oxymethyl]-2-phenyl-1-[[5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-2-yl]sulfonylamino]cyclopropane-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of cis-(1R,2R)-2-[[2-hydroxyethyl(methyl)carbamoyl]oxymethyl]-2-phenyl-1-[[5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-2-yl]sulfonylamino]cyclopropane-1-carboxylic acid?
The IUPAC name of cis-(1R,2R)-2-[[2-hydroxyethyl(methyl)carbamoyl]oxymethyl]-2-phenyl-1-[[5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-2-yl]sulfonylamino]cyclopropane-1-carboxylic acid (CID 67526230) is cis-(1R,2R)-2-[[2-hydroxyethyl(methyl)carbamoyl]oxymethyl]-2-phenyl-1-[[5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-2-yl]sulfonylamino]cyclopropane-1-carboxylic acid.
What is the SMILES notation for cis-(1R,2R)-2-[[2-hydroxyethyl(methyl)carbamoyl]oxymethyl]-2-phenyl-1-[[5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-2-yl]sulfonylamino]cyclopropane-1-carboxylic acid?
The canonical SMILES for cis-(1R,2R)-2-[[2-hydroxyethyl(methyl)carbamoyl]oxymethyl]-2-phenyl-1-[[5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-2-yl]sulfonylamino]cyclopropane-1-carboxylic acid is CN(CCO)C(=O)OC[C@@]1(c2ccccc2)C[C@]1(NS(=O)(=O)c1ccc(-c2cc(C(F)(F)F)on2)s1)C(=O)O.
What is the InChIKey of cis-(1R,2R)-2-[[2-hydroxyethyl(methyl)carbamoyl]oxymethyl]-2-phenyl-1-[[5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-2-yl]sulfonylamino]cyclopropane-1-carboxylic acid?
The InChIKey is AGESSTMPYYEBHB-YADHBBJMSA-N. The full InChI is InChI=1S/C23H22F3N3O8S2/c1-29(9-10-30)20(33)36-13-21(14-5-3-2-4-6-14)12-22(21,19(31)32)28-39(34,35)18-8-7-16(38-18)15-11-17(37-27-15)23(24,25)26/h2-8,11,28,30H,9-10,12-13H2,1H3,(H,31,32)/t21-,22+/m1/s1.
What are the key properties of cis-(1R,2R)-2-[[2-hydroxyethyl(methyl)carbamoyl]oxymethyl]-2-phenyl-1-[[5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-2-yl]sulfonylamino]cyclopropane-1-carboxylic acid?
cis-(1R,2R)-2-[[2-hydroxyethyl(methyl)carbamoyl]oxymethyl]-2-phenyl-1-[[5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-2-yl]sulfonylamino]cyclopropane-1-carboxylic acid has a molecular weight of 589.57 g/mol, XLogP of 2.93, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,2R)-2-[[2-hydroxyethyl(methyl)carbamoyl]oxymethyl]-2-phenyl-1-[[5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-2-yl]sulfonylamino]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 67526230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).