cis-(1S,2S)-2-[[2-methyl-6-[1-methyl-5-[[(2R)-pentan-2-yl]oxycarbonylamino]triazol-4-yl]-3-pyridinyl]oxymethyl]cyclohexane-1-carboxylic acid

C23H33N5O5 — CID 175909939

IUPACcis-(1S,2S)-2-[[2-methyl-6-[1-methyl-5-[[(2R)-pentan-2-yl]oxycarbonylamino]triazol-4-yl]-3-pyridinyl]oxymethyl]cyclohexane-1-carboxylic acid
SMILESCCC[C@@H](C)OC(=O)Nc1c(-c2ccc(OC[C@H]3CCCC[C@@H]3C(=O)O)c(C)n2)nnn1C
InChIInChI=1S/C23H33N5O5/c1-5-8-14(2)33-23(31)25-21-20(26-27-28(21)4)18-11-12-19(15(3)24-18)32-13-16-9-6-7-10-17(16)22(29)30/h11-12,14,16-17H,5-10,13H2,1-4H3,(H,25,31)(H,29,30)/t14-,16-,17+/m1/s1
InChIKeyJVBPYKQCQUCGGB-OIISXLGYSA-N
MW459.55 g/mol
LogP4.19
Rot. Bonds9

About cis-(1S,2S)-2-[[2-methyl-6-[1-methyl-5-[[(2R)-pentan-2-yl]oxycarbonylamino]triazol-4-yl]-3-pyridinyl]oxymethyl]cyclohexane-1-carboxylic acid

cis-(1S,2S)-2-[[2-methyl-6-[1-methyl-5-[[(2R)-pentan-2-yl]oxycarbonylamino]triazol-4-yl]-3-pyridinyl]oxymethyl]cyclohexane-1-carboxylic acid (PubChem CID 175909939) has the molecular formula C23H33N5O5 and a molecular weight of 459.55 g/mol. Its IUPAC name is cis-(1S,2S)-2-[[2-methyl-6-[1-methyl-5-[[(2R)-pentan-2-yl]oxycarbonylamino]triazol-4-yl]-3-pyridinyl]oxymethyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1S,2S)-2-[[2-methyl-6-[1-methyl-5-[[(2R)-pentan-2-yl]oxycarbonylamino]triazol-4-yl]-3-pyridinyl]oxymethyl]cyclohexane-1-carboxylic acid
PubChem CID175909939
Molecular FormulaC23H33N5O5
Molecular Weight459.55 g/mol
Exact Mass459.25
IUPAC Namecis-(1S,2S)-2-[[2-methyl-6-[1-methyl-5-[[(2R)-pentan-2-yl]oxycarbonylamino]triazol-4-yl]-3-pyridinyl]oxymethyl]cyclohexane-1-carboxylic acid
SMILESCCC[C@@H](C)OC(=O)Nc1c(-c2ccc(OC[C@H]3CCCC[C@@H]3C(=O)O)c(C)n2)nnn1C
InChIInChI=1S/C23H33N5O5/c1-5-8-14(2)33-23(31)25-21-20(26-27-28(21)4)18-11-12-19(15(3)24-18)32-13-16-9-6-7-10-17(16)22(29)30/h11-12,14,16-17H,5-10,13H2,1-4H3,(H,25,31)(H,29,30)/t14-,16-,17+/m1/s1
InChIKeyJVBPYKQCQUCGGB-OIISXLGYSA-N
XLogP4.19
TPSA128.46 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.55
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze cis-(1S,2S)-2-[[2-methyl-6-[1-methyl-5-[[(2R)-pentan-2-yl]oxycarbonylamino]triazol-4-yl]-3-pyridinyl]oxymethyl]cyclohexane-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of cis-(1S,2S)-2-[[2-methyl-6-[1-methyl-5-[[(2R)-pentan-2-yl]oxycarbonylamino]triazol-4-yl]-3-pyridinyl]oxymethyl]cyclohexane-1-carboxylic acid?
The IUPAC name of cis-(1S,2S)-2-[[2-methyl-6-[1-methyl-5-[[(2R)-pentan-2-yl]oxycarbonylamino]triazol-4-yl]-3-pyridinyl]oxymethyl]cyclohexane-1-carboxylic acid (CID 175909939) is cis-(1S,2S)-2-[[2-methyl-6-[1-methyl-5-[[(2R)-pentan-2-yl]oxycarbonylamino]triazol-4-yl]-3-pyridinyl]oxymethyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for cis-(1S,2S)-2-[[2-methyl-6-[1-methyl-5-[[(2R)-pentan-2-yl]oxycarbonylamino]triazol-4-yl]-3-pyridinyl]oxymethyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for cis-(1S,2S)-2-[[2-methyl-6-[1-methyl-5-[[(2R)-pentan-2-yl]oxycarbonylamino]triazol-4-yl]-3-pyridinyl]oxymethyl]cyclohexane-1-carboxylic acid is CCC[C@@H](C)OC(=O)Nc1c(-c2ccc(OC[C@H]3CCCC[C@@H]3C(=O)O)c(C)n2)nnn1C.
What is the InChIKey of cis-(1S,2S)-2-[[2-methyl-6-[1-methyl-5-[[(2R)-pentan-2-yl]oxycarbonylamino]triazol-4-yl]-3-pyridinyl]oxymethyl]cyclohexane-1-carboxylic acid?
The InChIKey is JVBPYKQCQUCGGB-OIISXLGYSA-N. The full InChI is InChI=1S/C23H33N5O5/c1-5-8-14(2)33-23(31)25-21-20(26-27-28(21)4)18-11-12-19(15(3)24-18)32-13-16-9-6-7-10-17(16)22(29)30/h11-12,14,16-17H,5-10,13H2,1-4H3,(H,25,31)(H,29,30)/t14-,16-,17+/m1/s1.
What are the key properties of cis-(1S,2S)-2-[[2-methyl-6-[1-methyl-5-[[(2R)-pentan-2-yl]oxycarbonylamino]triazol-4-yl]-3-pyridinyl]oxymethyl]cyclohexane-1-carboxylic acid?
cis-(1S,2S)-2-[[2-methyl-6-[1-methyl-5-[[(2R)-pentan-2-yl]oxycarbonylamino]triazol-4-yl]-3-pyridinyl]oxymethyl]cyclohexane-1-carboxylic acid has a molecular weight of 459.55 g/mol, XLogP of 4.19, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2S)-2-[[2-methyl-6-[1-methyl-5-[[(2R)-pentan-2-yl]oxycarbonylamino]triazol-4-yl]-3-pyridinyl]oxymethyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 175909939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).