trans-(1S,3S)-3-[4-[5-[(S)-[cyclopentyl(methyl)carbamoyl]oxy-iodomethyl]-1-cyclopropyltriazol-4-yl]phenoxy]cyclohexane-1-carboxylic acid

C26H33IN4O5 — CID 163809259

About trans-(1S,3S)-3-[4-[5-[(S)-[cyclopentyl(methyl)carbamoyl]oxy-iodomethyl]-1-cyclopropyltriazol-4-yl]phenoxy]cyclohexane-1-carboxylic acid

trans-(1S,3S)-3-[4-[5-[(S)-[cyclopentyl(methyl)carbamoyl]oxy-iodomethyl]-1-cyclopropyltriazol-4-yl]phenoxy]cyclohexane-1-carboxylic acid (PubChem CID 163809259) has the molecular formula C26H33IN4O5 and a molecular weight of 608.48 g/mol. Its IUPAC name is trans-(1S,3S)-3-[4-[5-[(S)-[cyclopentyl(methyl)carbamoyl]oxy-iodomethyl]-1-cyclopropyltriazol-4-yl]phenoxy]cyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: trans-(1S,3S)-3-[4-[5-[(S)-[cyclopentyl(methyl)carbamoyl]oxy-iodomethyl]-1-cyclopropyltriazol-4-yl]phenoxy]cyclohexane-1-carboxylic acid
• PubChem CID: 163809259
• Molecular Formula: C26H33IN4O5
• Molecular Weight: 608.48 g/mol
• Exact Mass: 608.15
• IUPAC Name: trans-(1S,3S)-3-[4-[5-[(S)-[cyclopentyl(methyl)carbamoyl]oxy-iodomethyl]-1-cyclopropyltriazol-4-yl]phenoxy]cyclohexane-1-carboxylic acid
• SMILES: CN(C(=O)O[C@@H](I)c1c(-c2ccc(O[C@H]3CCC[C@H](C(=O)O)C3)cc2)nnn1C1CC1)C1CCCC1
• InChI: InChI=1S/C26H33IN4O5/c1-30(18-6-2-3-7-18)26(34)36-24(27)23-22(28-29-31(23)19-11-12-19)16-9-13-20(14-10-16)35-21-8-4-5-17(15-21)25(32)33/h9-10,13-14,17-19,21,24H,2-8,11-12,15H2,1H3,(H,32,33)/t17-,21-,24+/m0/s1
• InChIKey: NLUZUTURGKHFHH-CODAWKSHSA-N
• XLogP: 5.75
• TPSA: 106.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.48
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of trans-(1S,3S)-3-[4-[5-[(S)-[cyclopentyl(methyl)carbamoyl]oxy-iodomethyl]-1-cyclopropyltriazol-4-yl]phenoxy]cyclohexane-1-carboxylic acid?

The IUPAC name of trans-(1S,3S)-3-[4-[5-[(S)-[cyclopentyl(methyl)carbamoyl]oxy-iodomethyl]-1-cyclopropyltriazol-4-yl]phenoxy]cyclohexane-1-carboxylic acid (CID 163809259) is trans-(1S,3S)-3-[4-[5-[(S)-[cyclopentyl(methyl)carbamoyl]oxy-iodomethyl]-1-cyclopropyltriazol-4-yl]phenoxy]cyclohexane-1-carboxylic acid.

What is the SMILES notation for trans-(1S,3S)-3-[4-[5-[(S)-[cyclopentyl(methyl)carbamoyl]oxy-iodomethyl]-1-cyclopropyltriazol-4-yl]phenoxy]cyclohexane-1-carboxylic acid?

The canonical SMILES for trans-(1S,3S)-3-[4-[5-[(S)-[cyclopentyl(methyl)carbamoyl]oxy-iodomethyl]-1-cyclopropyltriazol-4-yl]phenoxy]cyclohexane-1-carboxylic acid is CN(C(=O)O[C@@H](I)c1c(-c2ccc(O[C@H]3CCC[C@H](C(=O)O)C3)cc2)nnn1C1CC1)C1CCCC1.

What is the InChIKey of trans-(1S,3S)-3-[4-[5-[(S)-[cyclopentyl(methyl)carbamoyl]oxy-iodomethyl]-1-cyclopropyltriazol-4-yl]phenoxy]cyclohexane-1-carboxylic acid?

The InChIKey is NLUZUTURGKHFHH-CODAWKSHSA-N. The full InChI is InChI=1S/C26H33IN4O5/c1-30(18-6-2-3-7-18)26(34)36-24(27)23-22(28-29-31(23)19-11-12-19)16-9-13-20(14-10-16)35-21-8-4-5-17(15-21)25(32)33/h9-10,13-14,17-19,21,24H,2-8,11-12,15H2,1H3,(H,32,33)/t17-,21-,24+/m0/s1.

What are the key properties of trans-(1S,3S)-3-[4-[5-[(S)-[cyclopentyl(methyl)carbamoyl]oxy-iodomethyl]-1-cyclopropyltriazol-4-yl]phenoxy]cyclohexane-1-carboxylic acid?

trans-(1S,3S)-3-[4-[5-[(S)-[cyclopentyl(methyl)carbamoyl]oxy-iodomethyl]-1-cyclopropyltriazol-4-yl]phenoxy]cyclohexane-1-carboxylic acid has a molecular weight of 608.48 g/mol, XLogP of 5.75, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for trans-(1S,3S)-3-[4-[5-[(S)-[cyclopentyl(methyl)carbamoyl]oxy-iodomethyl]-1-cyclopropyltriazol-4-yl]phenoxy]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 163809259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).