(3S,4S,5R)-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)-5-(2-methoxyethylamino)cyclohexene-1-carboxamide

C18H25IN2O5 — CID 6717297

IUPAC(3S,4S,5R)-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)-5-(2-methoxyethylamino)cyclohexene-1-carboxamide
SMILESCOCCN[C@@H]1CC(C(=O)NCCO)=C[C@H](Oc2ccccc2I)[C@H]1O
InChIInChI=1S/C18H25IN2O5/c1-25-9-7-20-14-10-12(18(24)21-6-8-22)11-16(17(14)23)26-15-5-3-2-4-13(15)19/h2-5,11,14,16-17,20,22-23H,6-10H2,1H3,(H,21,24)/t14-,16+,17+/m1/s1
InChIKeyCXGXMKBYJTWYCJ-PVAVHDDUSA-N
MW476.31 g/mol
LogP0.44
Rot. Bonds9

About (3S,4S,5R)-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)-5-(2-methoxyethylamino)cyclohexene-1-carboxamide

(3S,4S,5R)-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)-5-(2-methoxyethylamino)cyclohexene-1-carboxamide (PubChem CID 6717297) has the molecular formula C18H25IN2O5 and a molecular weight of 476.31 g/mol. Its IUPAC name is (3S,4S,5R)-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)-5-(2-methoxyethylamino)cyclohexene-1-carboxamide.

Molecular Properties

Compound Name(3S,4S,5R)-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)-5-(2-methoxyethylamino)cyclohexene-1-carboxamide
PubChem CID6717297
Molecular FormulaC18H25IN2O5
Molecular Weight476.31 g/mol
Exact Mass476.08
IUPAC Name(3S,4S,5R)-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)-5-(2-methoxyethylamino)cyclohexene-1-carboxamide
SMILESCOCCN[C@@H]1CC(C(=O)NCCO)=C[C@H](Oc2ccccc2I)[C@H]1O
InChIInChI=1S/C18H25IN2O5/c1-25-9-7-20-14-10-12(18(24)21-6-8-22)11-16(17(14)23)26-15-5-3-2-4-13(15)19/h2-5,11,14,16-17,20,22-23H,6-10H2,1H3,(H,21,24)/t14-,16+,17+/m1/s1
InChIKeyCXGXMKBYJTWYCJ-PVAVHDDUSA-N
XLogP0.44
TPSA100.05 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.31
LogP ≤ 50.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(3S,4S,5R)-5-[(2,4-dichlorophenyl)methylamino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide
CID 6717319
5-[cycloheptyl(3-methoxypropanoyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide
CID 4091095
3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)-5-[2-(2-methoxyphenyl)ethylamino]cyclohexene-1-carboxamide
CID 4118597
(3S,4S,5R)-N-ethyl-5-[(4-fluorophenyl)methylamino]-4-hydroxy-3-(2-iodophenoxy)cyclohexene-1-carboxamide
CID 24995446
5-[1-adamantylmethyl(3-methoxypropanoyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide
CID 4127417
N-[(1R,5S,6S)-6-hydroxy-3-(2-hydroxyethylcarbamoyl)-5-(2-iodophenoxy)cyclohex-3-en-1-yl]-N-(2-methoxyethyl)oxolane-3-carboxamide
CID 6717440
(3S,4S,5R)-5-[acetyl(3-methylbutyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide
CID 6717446
(3S,4S,5R)-5-[(4-chlorophenyl)methyl-(2-methoxyacetyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide
CID 6718024
(3S,4S,5R)-5-[benzyl-(2-phenylacetyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide
CID 6717923
(3S,4S,5R)-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)-5-[2-(2-methoxyphenyl)ethyl-pent-2-enoylamino]cyclohexene-1-carboxamide
CID 6718176
5-[cyclopropylmethyl(2-methylpropanoyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide
CID 3270235
(3S,4S,5R)-5-[butanoyl(cyclopentyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide
CID 6717600

Frequently Asked Questions

What is the IUPAC name of (3S,4S,5R)-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)-5-(2-methoxyethylamino)cyclohexene-1-carboxamide?
The IUPAC name of (3S,4S,5R)-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)-5-(2-methoxyethylamino)cyclohexene-1-carboxamide (CID 6717297) is (3S,4S,5R)-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)-5-(2-methoxyethylamino)cyclohexene-1-carboxamide.
What is the SMILES notation for (3S,4S,5R)-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)-5-(2-methoxyethylamino)cyclohexene-1-carboxamide?
The canonical SMILES for (3S,4S,5R)-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)-5-(2-methoxyethylamino)cyclohexene-1-carboxamide is COCCN[C@@H]1CC(C(=O)NCCO)=C[C@H](Oc2ccccc2I)[C@H]1O.
What is the InChIKey of (3S,4S,5R)-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)-5-(2-methoxyethylamino)cyclohexene-1-carboxamide?
The InChIKey is CXGXMKBYJTWYCJ-PVAVHDDUSA-N. The full InChI is InChI=1S/C18H25IN2O5/c1-25-9-7-20-14-10-12(18(24)21-6-8-22)11-16(17(14)23)26-15-5-3-2-4-13(15)19/h2-5,11,14,16-17,20,22-23H,6-10H2,1H3,(H,21,24)/t14-,16+,17+/m1/s1.
What are the key properties of (3S,4S,5R)-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)-5-(2-methoxyethylamino)cyclohexene-1-carboxamide?
(3S,4S,5R)-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)-5-(2-methoxyethylamino)cyclohexene-1-carboxamide has a molecular weight of 476.31 g/mol, XLogP of 0.44, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S,5R)-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)-5-(2-methoxyethylamino)cyclohexene-1-carboxamide is sourced from PubChem (CID 6717297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).