[2-(cyclohexylamino)-1-[(2S,3R)-3-heptyloxiran-2-yl]-2-oxoethyl] 4-iodobenzoate

C24H34INO4 — CID 70676096

IUPAC[2-(cyclohexylamino)-1-[(2S,3R)-3-heptyloxiran-2-yl]-2-oxoethyl] 4-iodobenzoate
SMILESCCCCCCC[C@H]1O[C@@H]1C(OC(=O)c1ccc(I)cc1)C(=O)NC1CCCCC1
InChIInChI=1S/C24H34INO4/c1-2-3-4-5-9-12-20-21(29-20)22(23(27)26-19-10-7-6-8-11-19)30-24(28)17-13-15-18(25)16-14-17/h13-16,19-22H,2-12H2,1H3,(H,26,27)/t20-,21+,22?/m1/s1
InChIKeyJGYPSIUZIQZSFE-LKXRKSRJSA-N
MW527.44 g/mol
LogP5.39
Rot. Bonds11

About [2-(cyclohexylamino)-1-[(2S,3R)-3-heptyloxiran-2-yl]-2-oxoethyl] 4-iodobenzoate

[2-(cyclohexylamino)-1-[(2S,3R)-3-heptyloxiran-2-yl]-2-oxoethyl] 4-iodobenzoate (PubChem CID 70676096) has the molecular formula C24H34INO4 and a molecular weight of 527.44 g/mol. Its IUPAC name is [2-(cyclohexylamino)-1-[(2S,3R)-3-heptyloxiran-2-yl]-2-oxoethyl] 4-iodobenzoate.

Molecular Properties

Compound Name[2-(cyclohexylamino)-1-[(2S,3R)-3-heptyloxiran-2-yl]-2-oxoethyl] 4-iodobenzoate
PubChem CID70676096
Molecular FormulaC24H34INO4
Molecular Weight527.44 g/mol
Exact Mass527.15
IUPAC Name[2-(cyclohexylamino)-1-[(2S,3R)-3-heptyloxiran-2-yl]-2-oxoethyl] 4-iodobenzoate
SMILESCCCCCCC[C@H]1O[C@@H]1C(OC(=O)c1ccc(I)cc1)C(=O)NC1CCCCC1
InChIInChI=1S/C24H34INO4/c1-2-3-4-5-9-12-20-21(29-20)22(23(27)26-19-10-7-6-8-11-19)30-24(28)17-13-15-18(25)16-14-17/h13-16,19-22H,2-12H2,1H3,(H,26,27)/t20-,21+,22?/m1/s1
InChIKeyJGYPSIUZIQZSFE-LKXRKSRJSA-N
XLogP5.39
TPSA67.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.44
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-(cyclohexylamino)-1-[(2S,3R)-3-heptyloxiran-2-yl]-2-oxoethyl] 4-iodobenzoate?
The IUPAC name of [2-(cyclohexylamino)-1-[(2S,3R)-3-heptyloxiran-2-yl]-2-oxoethyl] 4-iodobenzoate (CID 70676096) is [2-(cyclohexylamino)-1-[(2S,3R)-3-heptyloxiran-2-yl]-2-oxoethyl] 4-iodobenzoate.
What is the SMILES notation for [2-(cyclohexylamino)-1-[(2S,3R)-3-heptyloxiran-2-yl]-2-oxoethyl] 4-iodobenzoate?
The canonical SMILES for [2-(cyclohexylamino)-1-[(2S,3R)-3-heptyloxiran-2-yl]-2-oxoethyl] 4-iodobenzoate is CCCCCCC[C@H]1O[C@@H]1C(OC(=O)c1ccc(I)cc1)C(=O)NC1CCCCC1.
What is the InChIKey of [2-(cyclohexylamino)-1-[(2S,3R)-3-heptyloxiran-2-yl]-2-oxoethyl] 4-iodobenzoate?
The InChIKey is JGYPSIUZIQZSFE-LKXRKSRJSA-N. The full InChI is InChI=1S/C24H34INO4/c1-2-3-4-5-9-12-20-21(29-20)22(23(27)26-19-10-7-6-8-11-19)30-24(28)17-13-15-18(25)16-14-17/h13-16,19-22H,2-12H2,1H3,(H,26,27)/t20-,21+,22?/m1/s1.
What are the key properties of [2-(cyclohexylamino)-1-[(2S,3R)-3-heptyloxiran-2-yl]-2-oxoethyl] 4-iodobenzoate?
[2-(cyclohexylamino)-1-[(2S,3R)-3-heptyloxiran-2-yl]-2-oxoethyl] 4-iodobenzoate has a molecular weight of 527.44 g/mol, XLogP of 5.39, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(cyclohexylamino)-1-[(2S,3R)-3-heptyloxiran-2-yl]-2-oxoethyl] 4-iodobenzoate is sourced from PubChem (CID 70676096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).