trans-(1S,3S)-3-[[6-[5-[(2,2-dimethylpropoxycarbonylamino)methyl]-1-methyltriazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid

C22H31N5O5 — CID 138719128

IUPACtrans-(1S,3S)-3-[[6-[5-[(2,2-dimethylpropoxycarbonylamino)methyl]-1-methyltriazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid
SMILESCn1nnc(-c2ccc(O[C@H]3CCC[C@H](C(=O)O)C3)cn2)c1CNC(=O)OCC(C)(C)C
InChIInChI=1S/C22H31N5O5/c1-22(2,3)13-31-21(30)24-12-18-19(25-26-27(18)4)17-9-8-16(11-23-17)32-15-7-5-6-14(10-15)20(28)29/h8-9,11,14-15H,5-7,10,12-13H2,1-4H3,(H,24,30)(H,28,29)/t14-,15-/m0/s1
InChIKeySAPSHYSMNPLJOK-GJZGRUSLSA-N
MW445.52 g/mol
LogP3.17
Rot. Bonds7

About trans-(1S,3S)-3-[[6-[5-[(2,2-dimethylpropoxycarbonylamino)methyl]-1-methyltriazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid

trans-(1S,3S)-3-[[6-[5-[(2,2-dimethylpropoxycarbonylamino)methyl]-1-methyltriazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid (PubChem CID 138719128) has the molecular formula C22H31N5O5 and a molecular weight of 445.52 g/mol. Its IUPAC name is trans-(1S,3S)-3-[[6-[5-[(2,2-dimethylpropoxycarbonylamino)methyl]-1-methyltriazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1S,3S)-3-[[6-[5-[(2,2-dimethylpropoxycarbonylamino)methyl]-1-methyltriazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid
PubChem CID138719128
Molecular FormulaC22H31N5O5
Molecular Weight445.52 g/mol
Exact Mass445.23
IUPAC Nametrans-(1S,3S)-3-[[6-[5-[(2,2-dimethylpropoxycarbonylamino)methyl]-1-methyltriazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid
SMILESCn1nnc(-c2ccc(O[C@H]3CCC[C@H](C(=O)O)C3)cn2)c1CNC(=O)OCC(C)(C)C
InChIInChI=1S/C22H31N5O5/c1-22(2,3)13-31-21(30)24-12-18-19(25-26-27(18)4)17-9-8-16(11-23-17)32-15-7-5-6-14(10-15)20(28)29/h8-9,11,14-15H,5-7,10,12-13H2,1-4H3,(H,24,30)(H,28,29)/t14-,15-/m0/s1
InChIKeySAPSHYSMNPLJOK-GJZGRUSLSA-N
XLogP3.17
TPSA128.46 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.52
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of trans-(1S,3S)-3-[[6-[5-[(2,2-dimethylpropoxycarbonylamino)methyl]-1-methyltriazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid?
The IUPAC name of trans-(1S,3S)-3-[[6-[5-[(2,2-dimethylpropoxycarbonylamino)methyl]-1-methyltriazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid (CID 138719128) is trans-(1S,3S)-3-[[6-[5-[(2,2-dimethylpropoxycarbonylamino)methyl]-1-methyltriazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid.
What is the SMILES notation for trans-(1S,3S)-3-[[6-[5-[(2,2-dimethylpropoxycarbonylamino)methyl]-1-methyltriazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid?
The canonical SMILES for trans-(1S,3S)-3-[[6-[5-[(2,2-dimethylpropoxycarbonylamino)methyl]-1-methyltriazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid is Cn1nnc(-c2ccc(O[C@H]3CCC[C@H](C(=O)O)C3)cn2)c1CNC(=O)OCC(C)(C)C.
What is the InChIKey of trans-(1S,3S)-3-[[6-[5-[(2,2-dimethylpropoxycarbonylamino)methyl]-1-methyltriazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid?
The InChIKey is SAPSHYSMNPLJOK-GJZGRUSLSA-N. The full InChI is InChI=1S/C22H31N5O5/c1-22(2,3)13-31-21(30)24-12-18-19(25-26-27(18)4)17-9-8-16(11-23-17)32-15-7-5-6-14(10-15)20(28)29/h8-9,11,14-15H,5-7,10,12-13H2,1-4H3,(H,24,30)(H,28,29)/t14-,15-/m0/s1.
What are the key properties of trans-(1S,3S)-3-[[6-[5-[(2,2-dimethylpropoxycarbonylamino)methyl]-1-methyltriazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid?
trans-(1S,3S)-3-[[6-[5-[(2,2-dimethylpropoxycarbonylamino)methyl]-1-methyltriazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid has a molecular weight of 445.52 g/mol, XLogP of 3.17, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,3S)-3-[[6-[5-[(2,2-dimethylpropoxycarbonylamino)methyl]-1-methyltriazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 138719128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).