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

C22H32N6O5 — CID 138719088

About 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

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 (PubChem CID 138719088) has the molecular formula C22H32N6O5 and a molecular weight of 460.54 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 138719088
• Molecular Formula: C22H32N6O5
• Molecular Weight: 460.54 g/mol
• Exact Mass: 460.24
• IUPAC Name: 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
• SMILES: CC[C@H](C)COC(=O)NCc1c(-c2cnc(O[C@H]3CCC[C@H](C(=O)O)C3)c(C)n2)nnn1C
• InChI: InChI=1S/C22H32N6O5/c1-5-13(2)12-32-22(31)24-11-18-19(26-27-28(18)4)17-10-23-20(14(3)25-17)33-16-8-6-7-15(9-16)21(29)30/h10,13,15-16H,5-9,11-12H2,1-4H3,(H,24,31)(H,29,30)/t13-,15-,16-/m0/s1
• InChIKey: GSZIYDRGCHMMSU-BPUTZDHNSA-N
• XLogP: 2.88
• TPSA: 141.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	460.54
LogP ≤ 5	2.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CC[C@H](C)COC(=O)NCc1c(-c2cnc(O[C@H]3CCC[C@H](C(=O)O)C3)c(C)n2)nnn1C.

What is the InChIKey of 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?

The InChIKey is GSZIYDRGCHMMSU-BPUTZDHNSA-N. The full InChI is InChI=1S/C22H32N6O5/c1-5-13(2)12-32-22(31)24-11-18-19(26-27-28(18)4)17-10-23-20(14(3)25-17)33-16-8-6-7-15(9-16)21(29)30/h10,13,15-16H,5-9,11-12H2,1-4H3,(H,24,31)(H,29,30)/t13-,15-,16-/m0/s1.

What are the key properties of 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?

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 has a molecular weight of 460.54 g/mol, XLogP of 2.88, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 138719088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).