trans-(1S,3S)-3-[[6-[3-methyl-4-[[methyl(phenylmethoxycarbonyl)amino]methyl]-1,2-oxazol-5-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid

C26H29N3O6 — CID 155153823

IUPACtrans-(1S,3S)-3-[[6-[3-methyl-4-[[methyl(phenylmethoxycarbonyl)amino]methyl]-1,2-oxazol-5-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid
SMILESCc1noc(-c2ccc(O[C@H]3CCC[C@H](C(=O)O)C3)cn2)c1CN(C)C(=O)OCc1ccccc1
InChIInChI=1S/C26H29N3O6/c1-17-22(15-29(2)26(32)33-16-18-7-4-3-5-8-18)24(35-28-17)23-12-11-21(14-27-23)34-20-10-6-9-19(13-20)25(30)31/h3-5,7-8,11-12,14,19-20H,6,9-10,13,15-16H2,1-2H3,(H,30,31)/t19-,20-/m0/s1
InChIKeyOIWADDMRVFFVQD-PMACEKPBSA-N
MW479.53 g/mol
LogP4.84
Rot. Bonds8

About trans-(1S,3S)-3-[[6-[3-methyl-4-[[methyl(phenylmethoxycarbonyl)amino]methyl]-1,2-oxazol-5-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid

trans-(1S,3S)-3-[[6-[3-methyl-4-[[methyl(phenylmethoxycarbonyl)amino]methyl]-1,2-oxazol-5-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid (PubChem CID 155153823) has the molecular formula C26H29N3O6 and a molecular weight of 479.53 g/mol. Its IUPAC name is trans-(1S,3S)-3-[[6-[3-methyl-4-[[methyl(phenylmethoxycarbonyl)amino]methyl]-1,2-oxazol-5-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1S,3S)-3-[[6-[3-methyl-4-[[methyl(phenylmethoxycarbonyl)amino]methyl]-1,2-oxazol-5-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid
PubChem CID155153823
Molecular FormulaC26H29N3O6
Molecular Weight479.53 g/mol
Exact Mass479.21
IUPAC Nametrans-(1S,3S)-3-[[6-[3-methyl-4-[[methyl(phenylmethoxycarbonyl)amino]methyl]-1,2-oxazol-5-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid
SMILESCc1noc(-c2ccc(O[C@H]3CCC[C@H](C(=O)O)C3)cn2)c1CN(C)C(=O)OCc1ccccc1
InChIInChI=1S/C26H29N3O6/c1-17-22(15-29(2)26(32)33-16-18-7-4-3-5-8-18)24(35-28-17)23-12-11-21(14-27-23)34-20-10-6-9-19(13-20)25(30)31/h3-5,7-8,11-12,14,19-20H,6,9-10,13,15-16H2,1-2H3,(H,30,31)/t19-,20-/m0/s1
InChIKeyOIWADDMRVFFVQD-PMACEKPBSA-N
XLogP4.84
TPSA114.99 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.53
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

trans-(1S,3S)-3-[[2-methyl-6-[3-methyl-4-[[methyl(phenylmethoxycarbonyl)amino]methyl]-1,2-oxazol-5-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid
CID 151212977
trans-(1S,3S)-3-[[6-[4-(bromomethyl)-3-methyl-1,2-oxazol-5-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid
CID 155165052
(3S)-3-[[6-[4-[[(3-fluorophenyl)methoxycarbonylamino]methyl]-3-methyl-1,2-oxazol-5-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid
CID 155153675
3-[[4-methyl-6-[3-methyl-4-(phenylmethoxycarbonylaminomethyl)-1,2-oxazol-5-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid
CID 155144214
trans-(1S,3S)-3-[4-[4-[[2-cyclopropylethyl(methyl)carbamoyl]oxymethyl]-3-methyl-1,2-oxazol-5-yl]phenoxy]cyclohexane-1-carboxylic acid
CID 155180601
trans-(1S,3S)-3-[[6-[3-methyl-4-[[(3-phenyl-1,2,4-thiadiazol-5-yl)amino]methyl]-1,2-oxazol-5-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid
CID 155187522
trans-(1S,3S)-3-[[6-[4-[[(4-cyclopropyl-1,3,5-triazin-2-yl)amino]methyl]-3-methyl-1,2-oxazol-5-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid
CID 142610643
trans-(1S,3S)-3-[4-[3-methyl-4-[[methyl(3-methylbutyl)carbamoyl]oxymethyl]-1,2-oxazol-5-yl]phenoxy]cyclopentane-1-carboxylic acid
CID 162769179
trans-(1S,3S)-3-[[6-[4-(bromomethyl)-3-methyl-1,2-oxazol-5-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid
CID 155144157
(1S)-3-[4-[(E)-3-[amino(methyl)amino]-4-[methyl(phenylmethoxycarbonyl)amino]but-2-en-2-yl]phenoxy]cyclohexane-1-carboxylic acid
CID 166853643
trans-(1R,3R)-3-[4-[3-methyl-4-[(4-phenylpyrimidin-2-yl)oxymethyl]-1,2-oxazol-5-yl]phenoxy]cyclohexane-1-carboxylic acid
CID 142610636
trans-(1S,3S)-3-[[6-[4-[(benzylsulfinylamino)methyl]-3-methyl-1,2-oxazol-5-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid
CID 155678006

Frequently Asked Questions

What is the IUPAC name of trans-(1S,3S)-3-[[6-[3-methyl-4-[[methyl(phenylmethoxycarbonyl)amino]methyl]-1,2-oxazol-5-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid?
The IUPAC name of trans-(1S,3S)-3-[[6-[3-methyl-4-[[methyl(phenylmethoxycarbonyl)amino]methyl]-1,2-oxazol-5-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid (CID 155153823) is trans-(1S,3S)-3-[[6-[3-methyl-4-[[methyl(phenylmethoxycarbonyl)amino]methyl]-1,2-oxazol-5-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid.
What is the SMILES notation for trans-(1S,3S)-3-[[6-[3-methyl-4-[[methyl(phenylmethoxycarbonyl)amino]methyl]-1,2-oxazol-5-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid?
The canonical SMILES for trans-(1S,3S)-3-[[6-[3-methyl-4-[[methyl(phenylmethoxycarbonyl)amino]methyl]-1,2-oxazol-5-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid is Cc1noc(-c2ccc(O[C@H]3CCC[C@H](C(=O)O)C3)cn2)c1CN(C)C(=O)OCc1ccccc1.
What is the InChIKey of trans-(1S,3S)-3-[[6-[3-methyl-4-[[methyl(phenylmethoxycarbonyl)amino]methyl]-1,2-oxazol-5-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid?
The InChIKey is OIWADDMRVFFVQD-PMACEKPBSA-N. The full InChI is InChI=1S/C26H29N3O6/c1-17-22(15-29(2)26(32)33-16-18-7-4-3-5-8-18)24(35-28-17)23-12-11-21(14-27-23)34-20-10-6-9-19(13-20)25(30)31/h3-5,7-8,11-12,14,19-20H,6,9-10,13,15-16H2,1-2H3,(H,30,31)/t19-,20-/m0/s1.
What are the key properties of trans-(1S,3S)-3-[[6-[3-methyl-4-[[methyl(phenylmethoxycarbonyl)amino]methyl]-1,2-oxazol-5-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid?
trans-(1S,3S)-3-[[6-[3-methyl-4-[[methyl(phenylmethoxycarbonyl)amino]methyl]-1,2-oxazol-5-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid has a molecular weight of 479.53 g/mol, XLogP of 4.84, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,3S)-3-[[6-[3-methyl-4-[[methyl(phenylmethoxycarbonyl)amino]methyl]-1,2-oxazol-5-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 155153823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).