trans-(1S,3S)-3-[[2-methyl-6-[1-methyl-5-[[methyl-[4-(4-nitrophenyl)sulfonyloxybutyl]carbamoyl]oxymethyl]triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid

C29H36N6O10S — CID 175360597

IUPACtrans-(1S,3S)-3-[[2-methyl-6-[1-methyl-5-[[methyl-[4-(4-nitrophenyl)sulfonyloxybutyl]carbamoyl]oxymethyl]triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid
SMILESCc1nc(-c2nnn(C)c2COC(=O)N(C)CCCCOS(=O)(=O)c2ccc([N+](=O)[O-])cc2)ccc1O[C@H]1CCC[C@H](C(=O)O)C1
InChIInChI=1S/C29H36N6O10S/c1-19-26(45-22-8-6-7-20(17-22)28(36)37)14-13-24(30-19)27-25(34(3)32-31-27)18-43-29(38)33(2)15-4-5-16-44-46(41,42)23-11-9-21(10-12-23)35(39)40/h9-14,20,22H,4-8,15-18H2,1-3H3,(H,36,37)/t20-,22-/m0/s1
InChIKeyOGFFPGVBRRSOOV-UNMCSNQZSA-N
MW660.71 g/mol
LogP3.87
Rot. Bonds14

About trans-(1S,3S)-3-[[2-methyl-6-[1-methyl-5-[[methyl-[4-(4-nitrophenyl)sulfonyloxybutyl]carbamoyl]oxymethyl]triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid

trans-(1S,3S)-3-[[2-methyl-6-[1-methyl-5-[[methyl-[4-(4-nitrophenyl)sulfonyloxybutyl]carbamoyl]oxymethyl]triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid (PubChem CID 175360597) has the molecular formula C29H36N6O10S and a molecular weight of 660.71 g/mol. Its IUPAC name is trans-(1S,3S)-3-[[2-methyl-6-[1-methyl-5-[[methyl-[4-(4-nitrophenyl)sulfonyloxybutyl]carbamoyl]oxymethyl]triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1S,3S)-3-[[2-methyl-6-[1-methyl-5-[[methyl-[4-(4-nitrophenyl)sulfonyloxybutyl]carbamoyl]oxymethyl]triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid
PubChem CID175360597
Molecular FormulaC29H36N6O10S
Molecular Weight660.71 g/mol
Exact Mass660.22
IUPAC Nametrans-(1S,3S)-3-[[2-methyl-6-[1-methyl-5-[[methyl-[4-(4-nitrophenyl)sulfonyloxybutyl]carbamoyl]oxymethyl]triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid
SMILESCc1nc(-c2nnn(C)c2COC(=O)N(C)CCCCOS(=O)(=O)c2ccc([N+](=O)[O-])cc2)ccc1O[C@H]1CCC[C@H](C(=O)O)C1
InChIInChI=1S/C29H36N6O10S/c1-19-26(45-22-8-6-7-20(17-22)28(36)37)14-13-24(30-19)27-25(34(3)32-31-27)18-43-29(38)33(2)15-4-5-16-44-46(41,42)23-11-9-21(10-12-23)35(39)40/h9-14,20,22H,4-8,15-18H2,1-3H3,(H,36,37)/t20-,22-/m0/s1
InChIKeyOGFFPGVBRRSOOV-UNMCSNQZSA-N
XLogP3.87
TPSA206.18 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds14
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.71
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

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
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
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
3-[[6-[5-(aminomethyl)-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid
CID 138684876
(3S,5S)-5-[[6-[5-[[cyclobutylmethyl(methyl)carbamoyl]oxymethyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]oxane-3-carboxylic acid
CID 164831229
trans-(1S,3S)-3-[[6-[5-(bromomethyl)-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid
CID 138684979
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
trans-(1S,3S)-3-[[6-[5-[[hydroxy-[methyl(propyl)amino]methoxy]methyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid
CID 166762760
(3S)-3-[[6-[5-[[[butyl(methyl)sulfamoyl]-methylamino]methyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid
CID 146597354
[5-(5-cyclohexyloxy-6-methyl-2-pyridinyl)-3-methyltriazol-4-yl]methyl N-(3-fluorobutyl)-N-methylcarbamate
CID 154935891
trans-(1S,3S)-3-[[2-cyclopropyl-6-[1-methyl-5-[[methyl(2,2,2-trifluoroethyl)carbamoyl]oxymethyl]triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid
CID 168931787

Frequently Asked Questions

What is the IUPAC name of trans-(1S,3S)-3-[[2-methyl-6-[1-methyl-5-[[methyl-[4-(4-nitrophenyl)sulfonyloxybutyl]carbamoyl]oxymethyl]triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid?
The IUPAC name of trans-(1S,3S)-3-[[2-methyl-6-[1-methyl-5-[[methyl-[4-(4-nitrophenyl)sulfonyloxybutyl]carbamoyl]oxymethyl]triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid (CID 175360597) is trans-(1S,3S)-3-[[2-methyl-6-[1-methyl-5-[[methyl-[4-(4-nitrophenyl)sulfonyloxybutyl]carbamoyl]oxymethyl]triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid.
What is the SMILES notation for trans-(1S,3S)-3-[[2-methyl-6-[1-methyl-5-[[methyl-[4-(4-nitrophenyl)sulfonyloxybutyl]carbamoyl]oxymethyl]triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid?
The canonical SMILES for trans-(1S,3S)-3-[[2-methyl-6-[1-methyl-5-[[methyl-[4-(4-nitrophenyl)sulfonyloxybutyl]carbamoyl]oxymethyl]triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid is Cc1nc(-c2nnn(C)c2COC(=O)N(C)CCCCOS(=O)(=O)c2ccc([N+](=O)[O-])cc2)ccc1O[C@H]1CCC[C@H](C(=O)O)C1.
What is the InChIKey of trans-(1S,3S)-3-[[2-methyl-6-[1-methyl-5-[[methyl-[4-(4-nitrophenyl)sulfonyloxybutyl]carbamoyl]oxymethyl]triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid?
The InChIKey is OGFFPGVBRRSOOV-UNMCSNQZSA-N. The full InChI is InChI=1S/C29H36N6O10S/c1-19-26(45-22-8-6-7-20(17-22)28(36)37)14-13-24(30-19)27-25(34(3)32-31-27)18-43-29(38)33(2)15-4-5-16-44-46(41,42)23-11-9-21(10-12-23)35(39)40/h9-14,20,22H,4-8,15-18H2,1-3H3,(H,36,37)/t20-,22-/m0/s1.
What are the key properties of trans-(1S,3S)-3-[[2-methyl-6-[1-methyl-5-[[methyl-[4-(4-nitrophenyl)sulfonyloxybutyl]carbamoyl]oxymethyl]triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid?
trans-(1S,3S)-3-[[2-methyl-6-[1-methyl-5-[[methyl-[4-(4-nitrophenyl)sulfonyloxybutyl]carbamoyl]oxymethyl]triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid has a molecular weight of 660.71 g/mol, XLogP of 3.87, 14 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,3S)-3-[[2-methyl-6-[1-methyl-5-[[methyl-[4-(4-nitrophenyl)sulfonyloxybutyl]carbamoyl]oxymethyl]triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 175360597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).