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

C27H31N3O6 — CID 151212977

IUPACtrans-(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
SMILESCc1nc(-c2onc(C)c2CN(C)C(=O)OCc2ccccc2)ccc1O[C@H]1CCC[C@H](C(=O)O)C1
InChIInChI=1S/C27H31N3O6/c1-17-22(15-30(3)27(33)34-16-19-8-5-4-6-9-19)25(36-29-17)23-12-13-24(18(2)28-23)35-21-11-7-10-20(14-21)26(31)32/h4-6,8-9,12-13,20-21H,7,10-11,14-16H2,1-3H3,(H,31,32)/t20-,21-/m0/s1
InChIKeyNKQWHJZGJBXQKO-SFTDATJTSA-N
MW493.56 g/mol
LogP5.14
Rot. Bonds8

About 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

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 (PubChem CID 151212977) has the molecular formula C27H31N3O6 and a molecular weight of 493.56 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametrans-(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
PubChem CID151212977
Molecular FormulaC27H31N3O6
Molecular Weight493.56 g/mol
Exact Mass493.22
IUPAC Nametrans-(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
SMILESCc1nc(-c2onc(C)c2CN(C)C(=O)OCc2ccccc2)ccc1O[C@H]1CCC[C@H](C(=O)O)C1
InChIInChI=1S/C27H31N3O6/c1-17-22(15-30(3)27(33)34-16-19-8-5-4-6-9-19)25(36-29-17)23-12-13-24(18(2)28-23)35-21-11-7-10-20(14-21)26(31)32/h4-6,8-9,12-13,20-21H,7,10-11,14-16H2,1-3H3,(H,31,32)/t20-,21-/m0/s1
InChIKeyNKQWHJZGJBXQKO-SFTDATJTSA-N
XLogP5.14
TPSA114.99 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.56
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1nc(-c2onc(C)c2CN(C)C(=O)OCc2ccccc2)ccc1O[C@H]1CCC[C@H](C(=O)O)C1.
What is the InChIKey of 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?
The InChIKey is NKQWHJZGJBXQKO-SFTDATJTSA-N. The full InChI is InChI=1S/C27H31N3O6/c1-17-22(15-30(3)27(33)34-16-19-8-5-4-6-9-19)25(36-29-17)23-12-13-24(18(2)28-23)35-21-11-7-10-20(14-21)26(31)32/h4-6,8-9,12-13,20-21H,7,10-11,14-16H2,1-3H3,(H,31,32)/t20-,21-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 493.56 g/mol, XLogP of 5.14, 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-[[2-methyl-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 151212977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).