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

C22H29N5O5 — CID 138719129

IUPACtrans-(1S,3S)-3-[[6-[5-[(cyclopentyloxycarbonylamino)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)OC1CCCC1
InChIInChI=1S/C22H29N5O5/c1-27-19(13-24-22(30)32-15-6-2-3-7-15)20(25-26-27)18-10-9-17(12-23-18)31-16-8-4-5-14(11-16)21(28)29/h9-10,12,14-16H,2-8,11,13H2,1H3,(H,24,30)(H,28,29)/t14-,16-/m0/s1
InChIKeyAELYOYZXPAVFRO-HOCLYGCPSA-N
MW443.50 g/mol
LogP3.07
Rot. Bonds7

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

trans-(1S,3S)-3-[[6-[5-[(cyclopentyloxycarbonylamino)methyl]-1-methyltriazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid (PubChem CID 138719129) has the molecular formula C22H29N5O5 and a molecular weight of 443.50 g/mol. Its IUPAC name is trans-(1S,3S)-3-[[6-[5-[(cyclopentyloxycarbonylamino)methyl]-1-methyltriazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1S,3S)-3-[[6-[5-[(cyclopentyloxycarbonylamino)methyl]-1-methyltriazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid
PubChem CID138719129
Molecular FormulaC22H29N5O5
Molecular Weight443.50 g/mol
Exact Mass443.22
IUPAC Nametrans-(1S,3S)-3-[[6-[5-[(cyclopentyloxycarbonylamino)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)OC1CCCC1
InChIInChI=1S/C22H29N5O5/c1-27-19(13-24-22(30)32-15-6-2-3-7-15)20(25-26-27)18-10-9-17(12-23-18)31-16-8-4-5-14(11-16)21(28)29/h9-10,12,14-16H,2-8,11,13H2,1H3,(H,24,30)(H,28,29)/t14-,16-/m0/s1
InChIKeyAELYOYZXPAVFRO-HOCLYGCPSA-N
XLogP3.07
TPSA128.46 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.50
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

trans-(1S,3S)-3-[[6-[5-[(2,2-dimethylpropoxycarbonylamino)methyl]-1-methyltriazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid
CID 138719128
trans-(1S,3S)-3-[[6-[1-methyl-5-[(2-phenylethoxycarbonylamino)methyl]triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid
CID 138719121
trans-(1S,3S)-3-[[6-[5-[(cyclopentyloxycarbonylamino)methyl]-1-methyltriazol-4-yl]-2-ethyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid
CID 138719067
trans-(1S,3S)-3-[[6-[1-methyl-5-(2-oxo-2-propoxyethyl)triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid
CID 160663493
trans-methyl (1S,3S)-3-[[6-[5-(hydroxymethyl)-1-methyltriazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylate
CID 155668059
trans-(1S,3S)-3-[[6-[5-[[(1R)-1-cyclopropylethoxy]carbonylamino]-1-methyltriazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid
CID 138719154
trans-(1S,3S)-3-[[6-[5-(1-cyclopropylethoxycarbonylamino)-1-methyltriazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid
CID 146574445
trans-(1S,3S)-3-[3-methyl-5-[1-methyl-5-[[[(2S)-2-methylbutoxy]carbonylamino]methyl]triazol-4-yl]pyrazin-2-yl]oxycyclohexane-1-carboxylic acid
CID 138719088
trans-(1S,3S)-3-[5-[5-(bromomethyl)-1-methyltriazol-4-yl]pyrazin-2-yl]oxycyclohexane-1-carboxylic acid
CID 166666165
trans-(1S,3S)-3-[[6-[5-[(butoxycarbonylamino)methyl]-1-methyltriazol-4-yl]-2-(trifluoromethyl)-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid
CID 138719941
trans-(1S,3S)-3-[[6-[5-[[(5-cyclopropyloxypyridazin-3-yl)amino]methyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid
CID 159501528
trans-(1S,3S)-3-[[6-[1-methyl-5-[(propoxycarbonylamino)methyl]triazol-4-yl]-2-(trifluoromethyl)-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid
CID 138719894

Frequently Asked Questions

What is the IUPAC name of trans-(1S,3S)-3-[[6-[5-[(cyclopentyloxycarbonylamino)methyl]-1-methyltriazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid?
The IUPAC name of trans-(1S,3S)-3-[[6-[5-[(cyclopentyloxycarbonylamino)methyl]-1-methyltriazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid (CID 138719129) is trans-(1S,3S)-3-[[6-[5-[(cyclopentyloxycarbonylamino)methyl]-1-methyltriazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid.
What is the SMILES notation for trans-(1S,3S)-3-[[6-[5-[(cyclopentyloxycarbonylamino)methyl]-1-methyltriazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid?
The canonical SMILES for trans-(1S,3S)-3-[[6-[5-[(cyclopentyloxycarbonylamino)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)OC1CCCC1.
What is the InChIKey of trans-(1S,3S)-3-[[6-[5-[(cyclopentyloxycarbonylamino)methyl]-1-methyltriazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid?
The InChIKey is AELYOYZXPAVFRO-HOCLYGCPSA-N. The full InChI is InChI=1S/C22H29N5O5/c1-27-19(13-24-22(30)32-15-6-2-3-7-15)20(25-26-27)18-10-9-17(12-23-18)31-16-8-4-5-14(11-16)21(28)29/h9-10,12,14-16H,2-8,11,13H2,1H3,(H,24,30)(H,28,29)/t14-,16-/m0/s1.
What are the key properties of trans-(1S,3S)-3-[[6-[5-[(cyclopentyloxycarbonylamino)methyl]-1-methyltriazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid?
trans-(1S,3S)-3-[[6-[5-[(cyclopentyloxycarbonylamino)methyl]-1-methyltriazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid has a molecular weight of 443.50 g/mol, XLogP of 3.07, 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-[(cyclopentyloxycarbonylamino)methyl]-1-methyltriazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 138719129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).