(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

C24H31N5O5 — CID 155415008

IUPAC(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
SMILESCc1nc(-c2nnn(C)c2COC(=O)N(C)CC2CCC2)ccc1O[C@@H]1CC[C@H]2[C@@H](C(=O)O)[C@H]21
InChIInChI=1S/C24H31N5O5/c1-13-18(34-19-9-7-15-20(19)21(15)23(30)31)10-8-16(25-13)22-17(29(3)27-26-22)12-33-24(32)28(2)11-14-5-4-6-14/h8,10,14-15,19-21H,4-7,9,11-12H2,1-3H3,(H,30,31)/t15-,19-,20-,21-/m1/s1
InChIKeySCKTVKJNPZSJHW-NMSZZDKCSA-N
MW469.54 g/mol
LogP3.04
Rot. Bonds8

About (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

(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 (PubChem CID 155415008) has the molecular formula C24H31N5O5 and a molecular weight of 469.54 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID155415008
Molecular FormulaC24H31N5O5
Molecular Weight469.54 g/mol
Exact Mass469.23
IUPAC Name(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
SMILESCc1nc(-c2nnn(C)c2COC(=O)N(C)CC2CCC2)ccc1O[C@@H]1CC[C@H]2[C@@H](C(=O)O)[C@H]21
InChIInChI=1S/C24H31N5O5/c1-13-18(34-19-9-7-15-20(19)21(15)23(30)31)10-8-16(25-13)22-17(29(3)27-26-22)12-33-24(32)28(2)11-14-5-4-6-14/h8,10,14-15,19-21H,4-7,9,11-12H2,1-3H3,(H,30,31)/t15-,19-,20-,21-/m1/s1
InChIKeySCKTVKJNPZSJHW-NMSZZDKCSA-N
XLogP3.04
TPSA119.67 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.54
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1nc(-c2nnn(C)c2COC(=O)N(C)CC2CCC2)ccc1O[C@@H]1CC[C@H]2[C@@H](C(=O)O)[C@H]21.
What is the InChIKey of (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?
The InChIKey is SCKTVKJNPZSJHW-NMSZZDKCSA-N. The full InChI is InChI=1S/C24H31N5O5/c1-13-18(34-19-9-7-15-20(19)21(15)23(30)31)10-8-16(25-13)22-17(29(3)27-26-22)12-33-24(32)28(2)11-14-5-4-6-14/h8,10,14-15,19-21H,4-7,9,11-12H2,1-3H3,(H,30,31)/t15-,19-,20-,21-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 469.54 g/mol, XLogP of 3.04, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 155415008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).