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

C24H36N6O5S — CID 138684805

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

trans-(1S,3S)-3-[[6-[5-[[[cyclopentylmethyl(methyl)sulfamoyl]amino]methyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid (PubChem CID 138684805) has the molecular formula C24H36N6O5S and a molecular weight of 520.66 g/mol. Its IUPAC name is trans-(1S,3S)-3-[[6-[5-[[[cyclopentylmethyl(methyl)sulfamoyl]amino]methyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: trans-(1S,3S)-3-[[6-[5-[[[cyclopentylmethyl(methyl)sulfamoyl]amino]methyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid
• PubChem CID: 138684805
• Molecular Formula: C24H36N6O5S
• Molecular Weight: 520.66 g/mol
• Exact Mass: 520.25
• IUPAC Name: trans-(1S,3S)-3-[[6-[5-[[[cyclopentylmethyl(methyl)sulfamoyl]amino]methyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid
• SMILES: Cc1nc(-c2nnn(C)c2CNS(=O)(=O)N(C)CC2CCCC2)ccc1O[C@H]1CCC[C@H](C(=O)O)C1
• InChI: InChI=1S/C24H36N6O5S/c1-16-22(35-19-10-6-9-18(13-19)24(31)32)12-11-20(26-16)23-21(30(3)28-27-23)14-25-36(33,34)29(2)15-17-7-4-5-8-17/h11-12,17-19,25H,4-10,13-15H2,1-3H3,(H,31,32)/t18-,19-/m0/s1
• InChIKey: LTUWNHDDNMXKRY-OALUTQOASA-N
• XLogP: 2.66
• TPSA: 139.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.66
LogP ≤ 5	2.66
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-[[[cyclopentylmethyl(methyl)sulfamoyl]amino]methyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid?

The IUPAC name of trans-(1S,3S)-3-[[6-[5-[[[cyclopentylmethyl(methyl)sulfamoyl]amino]methyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid (CID 138684805) is trans-(1S,3S)-3-[[6-[5-[[[cyclopentylmethyl(methyl)sulfamoyl]amino]methyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid.

What is the SMILES notation for trans-(1S,3S)-3-[[6-[5-[[[cyclopentylmethyl(methyl)sulfamoyl]amino]methyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid?

The canonical SMILES for trans-(1S,3S)-3-[[6-[5-[[[cyclopentylmethyl(methyl)sulfamoyl]amino]methyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid is Cc1nc(-c2nnn(C)c2CNS(=O)(=O)N(C)CC2CCCC2)ccc1O[C@H]1CCC[C@H](C(=O)O)C1.

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

The InChIKey is LTUWNHDDNMXKRY-OALUTQOASA-N. The full InChI is InChI=1S/C24H36N6O5S/c1-16-22(35-19-10-6-9-18(13-19)24(31)32)12-11-20(26-16)23-21(30(3)28-27-23)14-25-36(33,34)29(2)15-17-7-4-5-8-17/h11-12,17-19,25H,4-10,13-15H2,1-3H3,(H,31,32)/t18-,19-/m0/s1.

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

trans-(1S,3S)-3-[[6-[5-[[[cyclopentylmethyl(methyl)sulfamoyl]amino]methyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid has a molecular weight of 520.66 g/mol, XLogP of 2.66, 10 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-[[[cyclopentylmethyl(methyl)sulfamoyl]amino]methyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 138684805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).