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

C24H33N5O5 — CID 138719067

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

trans-(1S,3S)-3-[[6-[5-[(cyclopentyloxycarbonylamino)methyl]-1-methyltriazol-4-yl]-2-ethyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid (PubChem CID 138719067) has the molecular formula C24H33N5O5 and a molecular weight of 471.56 g/mol. Its IUPAC name is trans-(1S,3S)-3-[[6-[5-[(cyclopentyloxycarbonylamino)methyl]-1-methyltriazol-4-yl]-2-ethyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: trans-(1S,3S)-3-[[6-[5-[(cyclopentyloxycarbonylamino)methyl]-1-methyltriazol-4-yl]-2-ethyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid
• PubChem CID: 138719067
• Molecular Formula: C24H33N5O5
• Molecular Weight: 471.56 g/mol
• Exact Mass: 471.25
• IUPAC Name: trans-(1S,3S)-3-[[6-[5-[(cyclopentyloxycarbonylamino)methyl]-1-methyltriazol-4-yl]-2-ethyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid
• SMILES: CCc1nc(-c2nnn(C)c2CNC(=O)OC2CCCC2)ccc1O[C@H]1CCC[C@H](C(=O)O)C1
• InChI: InChI=1S/C24H33N5O5/c1-3-18-21(33-17-10-6-7-15(13-17)23(30)31)12-11-19(26-18)22-20(29(2)28-27-22)14-25-24(32)34-16-8-4-5-9-16/h11-12,15-17H,3-10,13-14H2,1-2H3,(H,25,32)(H,30,31)/t15-,17-/m0/s1
• InChIKey: ZNFXAUSEOWNDLL-RDJZCZTQSA-N
• XLogP: 3.63
• TPSA: 128.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	471.56
LogP ≤ 5	3.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of trans-(1S,3S)-3-[[6-[5-[(cyclopentyloxycarbonylamino)methyl]-1-methyltriazol-4-yl]-2-ethyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid?

The IUPAC name of trans-(1S,3S)-3-[[6-[5-[(cyclopentyloxycarbonylamino)methyl]-1-methyltriazol-4-yl]-2-ethyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid (CID 138719067) is trans-(1S,3S)-3-[[6-[5-[(cyclopentyloxycarbonylamino)methyl]-1-methyltriazol-4-yl]-2-ethyl-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]-2-ethyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid?

The canonical SMILES for trans-(1S,3S)-3-[[6-[5-[(cyclopentyloxycarbonylamino)methyl]-1-methyltriazol-4-yl]-2-ethyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid is CCc1nc(-c2nnn(C)c2CNC(=O)OC2CCCC2)ccc1O[C@H]1CCC[C@H](C(=O)O)C1.

What is the InChIKey of trans-(1S,3S)-3-[[6-[5-[(cyclopentyloxycarbonylamino)methyl]-1-methyltriazol-4-yl]-2-ethyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid?

The InChIKey is ZNFXAUSEOWNDLL-RDJZCZTQSA-N. The full InChI is InChI=1S/C24H33N5O5/c1-3-18-21(33-17-10-6-7-15(13-17)23(30)31)12-11-19(26-18)22-20(29(2)28-27-22)14-25-24(32)34-16-8-4-5-9-16/h11-12,15-17H,3-10,13-14H2,1-2H3,(H,25,32)(H,30,31)/t15-,17-/m0/s1.

What are the key properties of trans-(1S,3S)-3-[[6-[5-[(cyclopentyloxycarbonylamino)methyl]-1-methyltriazol-4-yl]-2-ethyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid?

trans-(1S,3S)-3-[[6-[5-[(cyclopentyloxycarbonylamino)methyl]-1-methyltriazol-4-yl]-2-ethyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid has a molecular weight of 471.56 g/mol, XLogP of 3.63, 8 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]-2-ethyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 138719067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).