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

C27H37IN2O5 — CID 3403977

IUPAC5-[cyclobutanecarbonyl(cyclohexylmethyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide
SMILESO=C(NCCO)C1=CC(Oc2ccccc2I)C(O)C(N(CC2CCCCC2)C(=O)C2CCC2)C1
InChIInChI=1S/C27H37IN2O5/c28-21-11-4-5-12-23(21)35-24-16-20(26(33)29-13-14-31)15-22(25(24)32)30(27(34)19-9-6-10-19)17-18-7-2-1-3-8-18/h4-5,11-12,16,18-19,22,24-25,31-32H,1-3,6-10,13-15,17H2,(H,29,33)
InChIKeyXZRRAHNDCNOHLJ-UHFFFAOYSA-N
MW596.51 g/mol
LogP3.42
Rot. Bonds9

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

5-[cyclobutanecarbonyl(cyclohexylmethyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide (PubChem CID 3403977) has the molecular formula C27H37IN2O5 and a molecular weight of 596.51 g/mol. Its IUPAC name is 5-[cyclobutanecarbonyl(cyclohexylmethyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide.

Molecular Properties

Compound Name5-[cyclobutanecarbonyl(cyclohexylmethyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide
PubChem CID3403977
Molecular FormulaC27H37IN2O5
Molecular Weight596.51 g/mol
Exact Mass596.17
IUPAC Name5-[cyclobutanecarbonyl(cyclohexylmethyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide
SMILESO=C(NCCO)C1=CC(Oc2ccccc2I)C(O)C(N(CC2CCCCC2)C(=O)C2CCC2)C1
InChIInChI=1S/C27H37IN2O5/c28-21-11-4-5-12-23(21)35-24-16-20(26(33)29-13-14-31)15-22(25(24)32)30(27(34)19-9-6-10-19)17-18-7-2-1-3-8-18/h4-5,11-12,16,18-19,22,24-25,31-32H,1-3,6-10,13-15,17H2,(H,29,33)
InChIKeyXZRRAHNDCNOHLJ-UHFFFAOYSA-N
XLogP3.42
TPSA99.10 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500596.51
LogP ≤ 53.42
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

(3S,4S,5R)-5-[cyclopentanecarbonyl(cyclopropylmethyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide
CID 6717583
(3S,4S,5R)-5-[cyclobutanecarbonyl(cycloheptyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide
CID 6717762
(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-[cyclopentanecarbonyl-[(2-fluorophenyl)methyl]amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide
CID 6717943
5-[cyclopentanecarbonyl-[(2-fluorophenyl)methyl]amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide
CID 4065846
(3S,4S,5R)-5-[1-adamantylmethyl(cyclopentanecarbonyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide
CID 6717823
(3S,4S,5R)-5-[cyclobutanecarbonyl(3-ethoxypropyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide
CID 6717522
5-[cyclobutanecarbonyl-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide
CID 4171831
5-[cyclopropylmethyl(2-methylpropanoyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide
CID 3270235
5-[cyclopentanecarbonyl-[(3,4-dichlorophenyl)methyl]amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide
CID 4536174
(3S,4S,5R)-5-[cyclopentyl-(2-cyclopentylacetyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide
CID 6717618
(3S,4S,5R)-5-[(4-chlorophenyl)methyl-(cyclopropanecarbonyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide
CID 6718031

Frequently Asked Questions

What is the IUPAC name of 5-[cyclobutanecarbonyl(cyclohexylmethyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide?
The IUPAC name of 5-[cyclobutanecarbonyl(cyclohexylmethyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide (CID 3403977) is 5-[cyclobutanecarbonyl(cyclohexylmethyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide.
What is the SMILES notation for 5-[cyclobutanecarbonyl(cyclohexylmethyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide?
The canonical SMILES for 5-[cyclobutanecarbonyl(cyclohexylmethyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide is O=C(NCCO)C1=CC(Oc2ccccc2I)C(O)C(N(CC2CCCCC2)C(=O)C2CCC2)C1.
What is the InChIKey of 5-[cyclobutanecarbonyl(cyclohexylmethyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide?
The InChIKey is XZRRAHNDCNOHLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37IN2O5/c28-21-11-4-5-12-23(21)35-24-16-20(26(33)29-13-14-31)15-22(25(24)32)30(27(34)19-9-6-10-19)17-18-7-2-1-3-8-18/h4-5,11-12,16,18-19,22,24-25,31-32H,1-3,6-10,13-15,17H2,(H,29,33).
What are the key properties of 5-[cyclobutanecarbonyl(cyclohexylmethyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide?
5-[cyclobutanecarbonyl(cyclohexylmethyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide has a molecular weight of 596.51 g/mol, XLogP of 3.42, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[cyclobutanecarbonyl(cyclohexylmethyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide is sourced from PubChem (CID 3403977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).