trans-(1S,3S)-3-[[2-methyl-6-[1-methyl-5-[[[methyl(propyl)carbamoyl]amino]methyl]triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid

C22H32N6O4 — CID 138684986

IUPACtrans-(1S,3S)-3-[[2-methyl-6-[1-methyl-5-[[[methyl(propyl)carbamoyl]amino]methyl]triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid
SMILESCCCN(C)C(=O)NCc1c(-c2ccc(O[C@H]3CCC[C@H](C(=O)O)C3)c(C)n2)nnn1C
InChIInChI=1S/C22H32N6O4/c1-5-11-27(3)22(31)23-13-18-20(25-26-28(18)4)17-9-10-19(14(2)24-17)32-16-8-6-7-15(12-16)21(29)30/h9-10,15-16H,5-8,11-13H2,1-4H3,(H,23,31)(H,29,30)/t15-,16-/m0/s1
InChIKeyXWCYFPJCKKPZMU-HOTGVXAUSA-N
MW444.54 g/mol
LogP2.76
Rot. Bonds8

About trans-(1S,3S)-3-[[2-methyl-6-[1-methyl-5-[[[methyl(propyl)carbamoyl]amino]methyl]triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid

trans-(1S,3S)-3-[[2-methyl-6-[1-methyl-5-[[[methyl(propyl)carbamoyl]amino]methyl]triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid (PubChem CID 138684986) has the molecular formula C22H32N6O4 and a molecular weight of 444.54 g/mol. Its IUPAC name is trans-(1S,3S)-3-[[2-methyl-6-[1-methyl-5-[[[methyl(propyl)carbamoyl]amino]methyl]triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1S,3S)-3-[[2-methyl-6-[1-methyl-5-[[[methyl(propyl)carbamoyl]amino]methyl]triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid
PubChem CID138684986
Molecular FormulaC22H32N6O4
Molecular Weight444.54 g/mol
Exact Mass444.25
IUPAC Nametrans-(1S,3S)-3-[[2-methyl-6-[1-methyl-5-[[[methyl(propyl)carbamoyl]amino]methyl]triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid
SMILESCCCN(C)C(=O)NCc1c(-c2ccc(O[C@H]3CCC[C@H](C(=O)O)C3)c(C)n2)nnn1C
InChIInChI=1S/C22H32N6O4/c1-5-11-27(3)22(31)23-13-18-20(25-26-28(18)4)17-9-10-19(14(2)24-17)32-16-8-6-7-15(12-16)21(29)30/h9-10,15-16H,5-8,11-13H2,1-4H3,(H,23,31)(H,29,30)/t15-,16-/m0/s1
InChIKeyXWCYFPJCKKPZMU-HOTGVXAUSA-N
XLogP2.76
TPSA122.47 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.54
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of trans-(1S,3S)-3-[[2-methyl-6-[1-methyl-5-[[[methyl(propyl)carbamoyl]amino]methyl]triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid?
The IUPAC name of trans-(1S,3S)-3-[[2-methyl-6-[1-methyl-5-[[[methyl(propyl)carbamoyl]amino]methyl]triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid (CID 138684986) is trans-(1S,3S)-3-[[2-methyl-6-[1-methyl-5-[[[methyl(propyl)carbamoyl]amino]methyl]triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid.
What is the SMILES notation for trans-(1S,3S)-3-[[2-methyl-6-[1-methyl-5-[[[methyl(propyl)carbamoyl]amino]methyl]triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid?
The canonical SMILES for trans-(1S,3S)-3-[[2-methyl-6-[1-methyl-5-[[[methyl(propyl)carbamoyl]amino]methyl]triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid is CCCN(C)C(=O)NCc1c(-c2ccc(O[C@H]3CCC[C@H](C(=O)O)C3)c(C)n2)nnn1C.
What is the InChIKey of trans-(1S,3S)-3-[[2-methyl-6-[1-methyl-5-[[[methyl(propyl)carbamoyl]amino]methyl]triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid?
The InChIKey is XWCYFPJCKKPZMU-HOTGVXAUSA-N. The full InChI is InChI=1S/C22H32N6O4/c1-5-11-27(3)22(31)23-13-18-20(25-26-28(18)4)17-9-10-19(14(2)24-17)32-16-8-6-7-15(12-16)21(29)30/h9-10,15-16H,5-8,11-13H2,1-4H3,(H,23,31)(H,29,30)/t15-,16-/m0/s1.
What are the key properties of trans-(1S,3S)-3-[[2-methyl-6-[1-methyl-5-[[[methyl(propyl)carbamoyl]amino]methyl]triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid?
trans-(1S,3S)-3-[[2-methyl-6-[1-methyl-5-[[[methyl(propyl)carbamoyl]amino]methyl]triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid has a molecular weight of 444.54 g/mol, XLogP of 2.76, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,3S)-3-[[2-methyl-6-[1-methyl-5-[[[methyl(propyl)carbamoyl]amino]methyl]triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 138684986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).