(1S,5S,6S)-5-[5-[(Z)-2-(5-cyano-2-pyridinyl)-2-fluoroethenyl]-2-fluorophenyl]-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxylic acid

C26H24F2N4O4S — CID 126557225

IUPAC(1S,5S,6S)-5-[5-[(Z)-2-(5-cyano-2-pyridinyl)-2-fluoroethenyl]-2-fluorophenyl]-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxylic acid
SMILESCC(C)(C)OC(=O)NC1=N[C@](C)(c2cc(/C=C(\F)c3ccc(C#N)cn3)ccc2F)[C@@H]2C[C@]2(C(=O)O)S1
InChIInChI=1S/C26H24F2N4O4S/c1-24(2,3)36-23(35)31-22-32-25(4,20-11-26(20,37-22)21(33)34)16-9-14(5-7-17(16)27)10-18(28)19-8-6-15(12-29)13-30-19/h5-10,13,20H,11H2,1-4H3,(H,33,34)(H,31,32,35)/b18-10-/t20-,25+,26-/m0/s1
InChIKeyXHYPFCSXPXLNPL-IRMAMMGWSA-N
MW526.57 g/mol
LogP5.25
Rot. Bonds4

About (1S,5S,6S)-5-[5-[(Z)-2-(5-cyano-2-pyridinyl)-2-fluoroethenyl]-2-fluorophenyl]-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxylic acid

(1S,5S,6S)-5-[5-[(Z)-2-(5-cyano-2-pyridinyl)-2-fluoroethenyl]-2-fluorophenyl]-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxylic acid (PubChem CID 126557225) has the molecular formula C26H24F2N4O4S and a molecular weight of 526.57 g/mol. Its IUPAC name is (1S,5S,6S)-5-[5-[(Z)-2-(5-cyano-2-pyridinyl)-2-fluoroethenyl]-2-fluorophenyl]-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name(1S,5S,6S)-5-[5-[(Z)-2-(5-cyano-2-pyridinyl)-2-fluoroethenyl]-2-fluorophenyl]-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxylic acid
PubChem CID126557225
Molecular FormulaC26H24F2N4O4S
Molecular Weight526.57 g/mol
Exact Mass526.15
IUPAC Name(1S,5S,6S)-5-[5-[(Z)-2-(5-cyano-2-pyridinyl)-2-fluoroethenyl]-2-fluorophenyl]-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxylic acid
SMILESCC(C)(C)OC(=O)NC1=N[C@](C)(c2cc(/C=C(\F)c3ccc(C#N)cn3)ccc2F)[C@@H]2C[C@]2(C(=O)O)S1
InChIInChI=1S/C26H24F2N4O4S/c1-24(2,3)36-23(35)31-22-32-25(4,20-11-26(20,37-22)21(33)34)16-9-14(5-7-17(16)27)10-18(28)19-8-6-15(12-29)13-30-19/h5-10,13,20H,11H2,1-4H3,(H,33,34)(H,31,32,35)/b18-10-/t20-,25+,26-/m0/s1
InChIKeyXHYPFCSXPXLNPL-IRMAMMGWSA-N
XLogP5.25
TPSA124.67 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.57
LogP ≤ 55.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (1S,5S,6S)-5-[5-[(Z)-2-(5-cyano-2-pyridinyl)-2-fluoroethenyl]-2-fluorophenyl]-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1S,5S,6S)-5-[5-[(Z)-2-(5-cyano-2-pyridinyl)-2-fluoroethenyl]-2-fluorophenyl]-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxylic acid?
The IUPAC name of (1S,5S,6S)-5-[5-[(Z)-2-(5-cyano-2-pyridinyl)-2-fluoroethenyl]-2-fluorophenyl]-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxylic acid (CID 126557225) is (1S,5S,6S)-5-[5-[(Z)-2-(5-cyano-2-pyridinyl)-2-fluoroethenyl]-2-fluorophenyl]-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxylic acid.
What is the SMILES notation for (1S,5S,6S)-5-[5-[(Z)-2-(5-cyano-2-pyridinyl)-2-fluoroethenyl]-2-fluorophenyl]-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxylic acid?
The canonical SMILES for (1S,5S,6S)-5-[5-[(Z)-2-(5-cyano-2-pyridinyl)-2-fluoroethenyl]-2-fluorophenyl]-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxylic acid is CC(C)(C)OC(=O)NC1=N[C@](C)(c2cc(/C=C(\F)c3ccc(C#N)cn3)ccc2F)[C@@H]2C[C@]2(C(=O)O)S1.
What is the InChIKey of (1S,5S,6S)-5-[5-[(Z)-2-(5-cyano-2-pyridinyl)-2-fluoroethenyl]-2-fluorophenyl]-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxylic acid?
The InChIKey is XHYPFCSXPXLNPL-IRMAMMGWSA-N. The full InChI is InChI=1S/C26H24F2N4O4S/c1-24(2,3)36-23(35)31-22-32-25(4,20-11-26(20,37-22)21(33)34)16-9-14(5-7-17(16)27)10-18(28)19-8-6-15(12-29)13-30-19/h5-10,13,20H,11H2,1-4H3,(H,33,34)(H,31,32,35)/b18-10-/t20-,25+,26-/m0/s1.
What are the key properties of (1S,5S,6S)-5-[5-[(Z)-2-(5-cyano-2-pyridinyl)-2-fluoroethenyl]-2-fluorophenyl]-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxylic acid?
(1S,5S,6S)-5-[5-[(Z)-2-(5-cyano-2-pyridinyl)-2-fluoroethenyl]-2-fluorophenyl]-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxylic acid has a molecular weight of 526.57 g/mol, XLogP of 5.25, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S,6S)-5-[5-[(Z)-2-(5-cyano-2-pyridinyl)-2-fluoroethenyl]-2-fluorophenyl]-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxylic acid is sourced from PubChem (CID 126557225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).