5-[cyclopropylmethyl(2-methylpropanoyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide

C23H31IN2O5 — CID 3270235

IUPAC5-[cyclopropylmethyl(2-methylpropanoyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide
SMILESCC(C)C(=O)N(CC1CC1)C1CC(C(=O)NCCO)=CC(Oc2ccccc2I)C1O
InChIInChI=1S/C23H31IN2O5/c1-14(2)23(30)26(13-15-7-8-15)18-11-16(22(29)25-9-10-27)12-20(21(18)28)31-19-6-4-3-5-17(19)24/h3-6,12,14-15,18,20-21,27-28H,7-11,13H2,1-2H3,(H,25,29)
InChIKeySLJNWPNDHXUCCJ-UHFFFAOYSA-N
MW542.41 g/mol
LogP2.10
Rot. Bonds9

About 5-[cyclopropylmethyl(2-methylpropanoyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide

5-[cyclopropylmethyl(2-methylpropanoyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide (PubChem CID 3270235) has the molecular formula C23H31IN2O5 and a molecular weight of 542.41 g/mol. Its IUPAC name is 5-[cyclopropylmethyl(2-methylpropanoyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide.

Molecular Properties

Compound Name5-[cyclopropylmethyl(2-methylpropanoyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide
PubChem CID3270235
Molecular FormulaC23H31IN2O5
Molecular Weight542.41 g/mol
Exact Mass542.13
IUPAC Name5-[cyclopropylmethyl(2-methylpropanoyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide
SMILESCC(C)C(=O)N(CC1CC1)C1CC(C(=O)NCCO)=CC(Oc2ccccc2I)C1O
InChIInChI=1S/C23H31IN2O5/c1-14(2)23(30)26(13-15-7-8-15)18-11-16(22(29)25-9-10-27)12-20(21(18)28)31-19-6-4-3-5-17(19)24/h3-6,12,14-15,18,20-21,27-28H,7-11,13H2,1-2H3,(H,25,29)
InChIKeySLJNWPNDHXUCCJ-UHFFFAOYSA-N
XLogP2.10
TPSA99.10 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.41
LogP ≤ 52.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)-5-[3-methylbutyl(2-methylpropanoyl)amino]cyclohexene-1-carboxamide
CID 4576459
(3S,4S,5R)-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)-5-[3-methylbutyl(2-methylpropanoyl)amino]cyclohexene-1-carboxamide
CID 6717448
(3S,4S,5R)-5-[cyclopentanecarbonyl(cyclopropylmethyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide
CID 6717583
5-[cyclopropylmethyl(5-oxohexanoyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide
CID 4676359
(3S,4S,5R)-5-[cyclopropylmethyl(dodecanoyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide
CID 6717580
(3S,4S,5R)-5-[acetyl(3-methylbutyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide
CID 6717446
5-[cyclobutanecarbonyl(cyclohexylmethyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide
CID 3403977
(3S,4S,5R)-5-[cyclohexylmethyl-(2-ethoxyacetyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide
CID 6717723
(3S,4S,5R)-5-[benzyl-(2-phenylacetyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide
CID 6717923
5-[acetyl(oxolan-2-ylmethyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide
CID 5056176
4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)-5-[2-(2-methoxyphenyl)ethyl-(3-methylbutanoyl)amino]cyclohexene-1-carboxamide
CID 5108957
(3S,4S,5R)-5-[acetyl(1-adamantylmethyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide
CID 6717806

Frequently Asked Questions

What is the IUPAC name of 5-[cyclopropylmethyl(2-methylpropanoyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide?
The IUPAC name of 5-[cyclopropylmethyl(2-methylpropanoyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide (CID 3270235) is 5-[cyclopropylmethyl(2-methylpropanoyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide.
What is the SMILES notation for 5-[cyclopropylmethyl(2-methylpropanoyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide?
The canonical SMILES for 5-[cyclopropylmethyl(2-methylpropanoyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide is CC(C)C(=O)N(CC1CC1)C1CC(C(=O)NCCO)=CC(Oc2ccccc2I)C1O.
What is the InChIKey of 5-[cyclopropylmethyl(2-methylpropanoyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide?
The InChIKey is SLJNWPNDHXUCCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31IN2O5/c1-14(2)23(30)26(13-15-7-8-15)18-11-16(22(29)25-9-10-27)12-20(21(18)28)31-19-6-4-3-5-17(19)24/h3-6,12,14-15,18,20-21,27-28H,7-11,13H2,1-2H3,(H,25,29).
What are the key properties of 5-[cyclopropylmethyl(2-methylpropanoyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide?
5-[cyclopropylmethyl(2-methylpropanoyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide has a molecular weight of 542.41 g/mol, XLogP of 2.10, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[cyclopropylmethyl(2-methylpropanoyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide is sourced from PubChem (CID 3270235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).