(3S,5S)-5-[[6-[5-[[cyclobutylmethyl(methyl)carbamoyl]oxymethyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]oxane-3-carboxylic acid

C23H31N5O6 — CID 164831229

IUPAC(3S,5S)-5-[[6-[5-[[cyclobutylmethyl(methyl)carbamoyl]oxymethyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]oxane-3-carboxylic acid
SMILESCc1nc(-c2nnn(C)c2COC(=O)N(C)CC2CCC2)ccc1O[C@@H]1COC[C@@H](C(=O)O)C1
InChIInChI=1S/C23H31N5O6/c1-14-20(34-17-9-16(22(29)30)11-32-12-17)8-7-18(24-14)21-19(28(3)26-25-21)13-33-23(31)27(2)10-15-5-4-6-15/h7-8,15-17H,4-6,9-13H2,1-3H3,(H,29,30)/t16-,17-/m0/s1
InChIKeyXEFOEECEPZZGJB-IRXDYDNUSA-N
MW473.53 g/mol
LogP2.42
Rot. Bonds8

About (3S,5S)-5-[[6-[5-[[cyclobutylmethyl(methyl)carbamoyl]oxymethyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]oxane-3-carboxylic acid

(3S,5S)-5-[[6-[5-[[cyclobutylmethyl(methyl)carbamoyl]oxymethyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]oxane-3-carboxylic acid (PubChem CID 164831229) has the molecular formula C23H31N5O6 and a molecular weight of 473.53 g/mol. Its IUPAC name is (3S,5S)-5-[[6-[5-[[cyclobutylmethyl(methyl)carbamoyl]oxymethyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]oxane-3-carboxylic acid.

Molecular Properties

Compound Name(3S,5S)-5-[[6-[5-[[cyclobutylmethyl(methyl)carbamoyl]oxymethyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]oxane-3-carboxylic acid
PubChem CID164831229
Molecular FormulaC23H31N5O6
Molecular Weight473.53 g/mol
Exact Mass473.23
IUPAC Name(3S,5S)-5-[[6-[5-[[cyclobutylmethyl(methyl)carbamoyl]oxymethyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]oxane-3-carboxylic acid
SMILESCc1nc(-c2nnn(C)c2COC(=O)N(C)CC2CCC2)ccc1O[C@@H]1COC[C@@H](C(=O)O)C1
InChIInChI=1S/C23H31N5O6/c1-14-20(34-17-9-16(22(29)30)11-32-12-17)8-7-18(24-14)21-19(28(3)26-25-21)13-33-23(31)27(2)10-15-5-4-6-15/h7-8,15-17H,4-6,9-13H2,1-3H3,(H,29,30)/t16-,17-/m0/s1
InChIKeyXEFOEECEPZZGJB-IRXDYDNUSA-N
XLogP2.42
TPSA128.90 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.53
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

(1S,2S,4R,6S)-4-[[6-[5-[[cyclobutylmethyl(methyl)carbamoyl]oxymethyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]bicyclo[4.2.0]octane-2-carboxylic acid
CID 155424742
cis-(1S,3R)-3-[[2-methyl-6-[1-methyl-5-[[methyl(pentyl)carbamoyl]oxymethyl]triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid;cis-(1R,3S)-3-[[2-methyl-6-[1-methyl-5-[[methyl(pentyl)carbamoyl]oxymethyl]triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid;trans-(1S,3S)-3-[[2-methyl-6-[1-methyl-5-[[methyl(pentyl)carbamoyl]oxymethyl]triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid;trans-(1R,3R)-3-[[2-methyl-6-[1-methyl-5-[[methyl(pentyl)carbamoyl]oxymethyl]triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid
CID 163955599
propan-2-yl 2-[(1S,3S)-3-[[6-[5-[[cyclobutylmethyl(methyl)carbamoyl]oxymethyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclopentyl]acetate
CID 156900170
(1S,2R,5R,6R)-2-[[6-[5-[[cyclobutylmethyl(methyl)carbamoyl]oxymethyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]bicyclo[3.1.0]hexane-6-carboxylic acid
CID 155415008
[5-(5-cyclohexyloxy-6-methyl-2-pyridinyl)-3-methyltriazol-4-yl]methyl N-methyl-N-(morpholin-3-ylmethyl)carbamate
CID 145423787
trans-(1S,3S)-3-[[6-[5-[[but-1-en-2-yl(methyl)carbamoyl]oxymethyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid
CID 146426439
CID 158872840
CID 158872840
potassium trans-(1S,3S)-3-[[2-methyl-6-[1-methyl-5-[[methyl(propyl)carbamoyl]oxymethyl]triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylate
CID 165157869
[5-(5-cyclohexyloxy-6-methyl-2-pyridinyl)-3-methyltriazol-4-yl]methyl N-(3-fluorobutyl)-N-methylcarbamate
CID 154935891
3-[[6-[5-(aminomethyl)-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid
CID 138684876
ethyl (2S)-2-[[6-[5-[[cyclobutylmethyl(methyl)carbamoyl]oxymethyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]bicyclo[3.1.0]hexane-6-carboxylate
CID 155745512
trans-(1S,3S)-3-[[6-[5-[[2-fluoropropyl(methyl)amino]oxycarbonyloxymethyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid
CID 172813829

Frequently Asked Questions

What is the IUPAC name of (3S,5S)-5-[[6-[5-[[cyclobutylmethyl(methyl)carbamoyl]oxymethyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]oxane-3-carboxylic acid?
The IUPAC name of (3S,5S)-5-[[6-[5-[[cyclobutylmethyl(methyl)carbamoyl]oxymethyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]oxane-3-carboxylic acid (CID 164831229) is (3S,5S)-5-[[6-[5-[[cyclobutylmethyl(methyl)carbamoyl]oxymethyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]oxane-3-carboxylic acid.
What is the SMILES notation for (3S,5S)-5-[[6-[5-[[cyclobutylmethyl(methyl)carbamoyl]oxymethyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]oxane-3-carboxylic acid?
The canonical SMILES for (3S,5S)-5-[[6-[5-[[cyclobutylmethyl(methyl)carbamoyl]oxymethyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]oxane-3-carboxylic acid is Cc1nc(-c2nnn(C)c2COC(=O)N(C)CC2CCC2)ccc1O[C@@H]1COC[C@@H](C(=O)O)C1.
What is the InChIKey of (3S,5S)-5-[[6-[5-[[cyclobutylmethyl(methyl)carbamoyl]oxymethyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]oxane-3-carboxylic acid?
The InChIKey is XEFOEECEPZZGJB-IRXDYDNUSA-N. The full InChI is InChI=1S/C23H31N5O6/c1-14-20(34-17-9-16(22(29)30)11-32-12-17)8-7-18(24-14)21-19(28(3)26-25-21)13-33-23(31)27(2)10-15-5-4-6-15/h7-8,15-17H,4-6,9-13H2,1-3H3,(H,29,30)/t16-,17-/m0/s1.
What are the key properties of (3S,5S)-5-[[6-[5-[[cyclobutylmethyl(methyl)carbamoyl]oxymethyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]oxane-3-carboxylic acid?
(3S,5S)-5-[[6-[5-[[cyclobutylmethyl(methyl)carbamoyl]oxymethyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]oxane-3-carboxylic acid has a molecular weight of 473.53 g/mol, XLogP of 2.42, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S)-5-[[6-[5-[[cyclobutylmethyl(methyl)carbamoyl]oxymethyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]oxane-3-carboxylic acid is sourced from PubChem (CID 164831229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).