cis-(1R,3S)-3-[4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-oxazol-5-yl]phenoxy]cyclohexane-1-carboxylic acid

C26H28N2O6 — CID 155153784

IUPACcis-(1R,3S)-3-[4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-oxazol-5-yl]phenoxy]cyclohexane-1-carboxylic acid
SMILESCc1noc(-c2ccc(O[C@H]3CCC[C@@H](C(=O)O)C3)cc2)c1NC(=O)O[C@H](C)c1ccccc1
InChIInChI=1S/C26H28N2O6/c1-16-23(27-26(31)32-17(2)18-7-4-3-5-8-18)24(34-28-16)19-11-13-21(14-12-19)33-22-10-6-9-20(15-22)25(29)30/h3-5,7-8,11-14,17,20,22H,6,9-10,15H2,1-2H3,(H,27,31)(H,29,30)/t17-,20-,22+/m1/s1
InChIKeyYCWWEMOJCOTFEI-ZNLUXHQJSA-N
MW464.52 g/mol
LogP5.98
Rot. Bonds7

About cis-(1R,3S)-3-[4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-oxazol-5-yl]phenoxy]cyclohexane-1-carboxylic acid

cis-(1R,3S)-3-[4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-oxazol-5-yl]phenoxy]cyclohexane-1-carboxylic acid (PubChem CID 155153784) has the molecular formula C26H28N2O6 and a molecular weight of 464.52 g/mol. Its IUPAC name is cis-(1R,3S)-3-[4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-oxazol-5-yl]phenoxy]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1R,3S)-3-[4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-oxazol-5-yl]phenoxy]cyclohexane-1-carboxylic acid
PubChem CID155153784
Molecular FormulaC26H28N2O6
Molecular Weight464.52 g/mol
Exact Mass464.19
IUPAC Namecis-(1R,3S)-3-[4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-oxazol-5-yl]phenoxy]cyclohexane-1-carboxylic acid
SMILESCc1noc(-c2ccc(O[C@H]3CCC[C@@H](C(=O)O)C3)cc2)c1NC(=O)O[C@H](C)c1ccccc1
InChIInChI=1S/C26H28N2O6/c1-16-23(27-26(31)32-17(2)18-7-4-3-5-8-18)24(34-28-16)19-11-13-21(14-12-19)33-22-10-6-9-20(15-22)25(29)30/h3-5,7-8,11-14,17,20,22H,6,9-10,15H2,1-2H3,(H,27,31)(H,29,30)/t17-,20-,22+/m1/s1
InChIKeyYCWWEMOJCOTFEI-ZNLUXHQJSA-N
XLogP5.98
TPSA110.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.52
LogP ≤ 55.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze cis-(1R,3S)-3-[4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-oxazol-5-yl]phenoxy]cyclohexane-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 cis-(1R,3S)-3-[4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-oxazol-5-yl]phenoxy]cyclohexane-1-carboxylic acid?
The IUPAC name of cis-(1R,3S)-3-[4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-oxazol-5-yl]phenoxy]cyclohexane-1-carboxylic acid (CID 155153784) is cis-(1R,3S)-3-[4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-oxazol-5-yl]phenoxy]cyclohexane-1-carboxylic acid.
What is the SMILES notation for cis-(1R,3S)-3-[4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-oxazol-5-yl]phenoxy]cyclohexane-1-carboxylic acid?
The canonical SMILES for cis-(1R,3S)-3-[4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-oxazol-5-yl]phenoxy]cyclohexane-1-carboxylic acid is Cc1noc(-c2ccc(O[C@H]3CCC[C@@H](C(=O)O)C3)cc2)c1NC(=O)O[C@H](C)c1ccccc1.
What is the InChIKey of cis-(1R,3S)-3-[4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-oxazol-5-yl]phenoxy]cyclohexane-1-carboxylic acid?
The InChIKey is YCWWEMOJCOTFEI-ZNLUXHQJSA-N. The full InChI is InChI=1S/C26H28N2O6/c1-16-23(27-26(31)32-17(2)18-7-4-3-5-8-18)24(34-28-16)19-11-13-21(14-12-19)33-22-10-6-9-20(15-22)25(29)30/h3-5,7-8,11-14,17,20,22H,6,9-10,15H2,1-2H3,(H,27,31)(H,29,30)/t17-,20-,22+/m1/s1.
What are the key properties of cis-(1R,3S)-3-[4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-oxazol-5-yl]phenoxy]cyclohexane-1-carboxylic acid?
cis-(1R,3S)-3-[4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-oxazol-5-yl]phenoxy]cyclohexane-1-carboxylic acid has a molecular weight of 464.52 g/mol, XLogP of 5.98, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,3S)-3-[4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-oxazol-5-yl]phenoxy]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 155153784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).