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

C30H41IN2O6 — CID 4127417

IUPAC5-[1-adamantylmethyl(3-methoxypropanoyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide
SMILESCOCCC(=O)N(CC12CC3CC(CC(C3)C1)C2)C1CC(C(=O)NCCO)=CC(Oc2ccccc2I)C1O
InChIInChI=1S/C30H41IN2O6/c1-38-9-6-27(35)33(18-30-15-19-10-20(16-30)12-21(11-19)17-30)24-13-22(29(37)32-7-8-34)14-26(28(24)36)39-25-5-3-2-4-23(25)31/h2-5,14,19-21,24,26,28,34,36H,6-13,15-18H2,1H3,(H,32,37)
InChIKeyGQCDSBVUYXBNEA-UHFFFAOYSA-N
MW652.57 g/mol
LogP3.29
Rot. Bonds11

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

5-[1-adamantylmethyl(3-methoxypropanoyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide (PubChem CID 4127417) has the molecular formula C30H41IN2O6 and a molecular weight of 652.57 g/mol. Its IUPAC name is 5-[1-adamantylmethyl(3-methoxypropanoyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide.

Molecular Properties

Compound Name5-[1-adamantylmethyl(3-methoxypropanoyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide
PubChem CID4127417
Molecular FormulaC30H41IN2O6
Molecular Weight652.57 g/mol
Exact Mass652.20
IUPAC Name5-[1-adamantylmethyl(3-methoxypropanoyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide
SMILESCOCCC(=O)N(CC12CC3CC(CC(C3)C1)C2)C1CC(C(=O)NCCO)=CC(Oc2ccccc2I)C1O
InChIInChI=1S/C30H41IN2O6/c1-38-9-6-27(35)33(18-30-15-19-10-20(16-30)12-21(11-19)17-30)24-13-22(29(37)32-7-8-34)14-26(28(24)36)39-25-5-3-2-4-23(25)31/h2-5,14,19-21,24,26,28,34,36H,6-13,15-18H2,1H3,(H,32,37)
InChIKeyGQCDSBVUYXBNEA-UHFFFAOYSA-N
XLogP3.29
TPSA108.33 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500652.57
LogP ≤ 53.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(3S,4S,5R)-5-[1-adamantylmethyl(propanoyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide
CID 6717807
(3S,4S,5R)-5-[acetyl(1-adamantylmethyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide
CID 6717806
(3S,4S,5R)-5-[1-adamantylmethyl(cyclopentanecarbonyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide
CID 6717823
N-(1-adamantylmethyl)-N-[6-hydroxy-3-(2-hydroxyethylcarbamoyl)-5-(2-iodophenoxy)cyclohex-3-en-1-yl]oxolane-2-carboxamide
CID 5096494
5-[cycloheptyl(3-methoxypropanoyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide
CID 4091095
(3S,4S,5R)-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)-5-[2-(3-methoxyphenyl)ethyl-(3-methoxypropanoyl)amino]cyclohexene-1-carboxamide
CID 6718142
5-[3-ethoxypropyl(pentanoyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide
CID 5082343
5-[cyclopropylmethyl(5-oxohexanoyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide
CID 4676359
(3S,4S,5R)-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)-5-[pentanoyl(2,2,2-trifluoroethyl)amino]cyclohexene-1-carboxamide
CID 6717391
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-[benzyl-(2-phenylacetyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide
CID 6717923
(3S,4S,5R)-5-[(4-chlorophenyl)methyl-(2-methoxyacetyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide
CID 6718024

Frequently Asked Questions

What is the IUPAC name of 5-[1-adamantylmethyl(3-methoxypropanoyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide?
The IUPAC name of 5-[1-adamantylmethyl(3-methoxypropanoyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide (CID 4127417) is 5-[1-adamantylmethyl(3-methoxypropanoyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide.
What is the SMILES notation for 5-[1-adamantylmethyl(3-methoxypropanoyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide?
The canonical SMILES for 5-[1-adamantylmethyl(3-methoxypropanoyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide is COCCC(=O)N(CC12CC3CC(CC(C3)C1)C2)C1CC(C(=O)NCCO)=CC(Oc2ccccc2I)C1O.
What is the InChIKey of 5-[1-adamantylmethyl(3-methoxypropanoyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide?
The InChIKey is GQCDSBVUYXBNEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H41IN2O6/c1-38-9-6-27(35)33(18-30-15-19-10-20(16-30)12-21(11-19)17-30)24-13-22(29(37)32-7-8-34)14-26(28(24)36)39-25-5-3-2-4-23(25)31/h2-5,14,19-21,24,26,28,34,36H,6-13,15-18H2,1H3,(H,32,37).
What are the key properties of 5-[1-adamantylmethyl(3-methoxypropanoyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide?
5-[1-adamantylmethyl(3-methoxypropanoyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide has a molecular weight of 652.57 g/mol, XLogP of 3.29, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-adamantylmethyl(3-methoxypropanoyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide is sourced from PubChem (CID 4127417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).