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

C30H45IN2O5 — CID 3620140

IUPAC5-[cycloheptyl(octanoyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide
SMILESCCCCCCCC(=O)N(C1CCCCCC1)C1CC(C(=O)NCCO)=CC(Oc2ccccc2I)C1O
InChIInChI=1S/C30H45IN2O5/c1-2-3-4-5-10-17-28(35)33(23-13-8-6-7-9-14-23)25-20-22(30(37)32-18-19-34)21-27(29(25)36)38-26-16-12-11-15-24(26)31/h11-12,15-16,21,23,25,27,29,34,36H,2-10,13-14,17-20H2,1H3,(H,32,37)
InChIKeyNHKLTAUNLWNISR-UHFFFAOYSA-N
MW640.60 g/mol
LogP5.12
Rot. Bonds13

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

5-[cycloheptyl(octanoyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide (PubChem CID 3620140) has the molecular formula C30H45IN2O5 and a molecular weight of 640.60 g/mol. Its IUPAC name is 5-[cycloheptyl(octanoyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide.

Molecular Properties

Compound Name5-[cycloheptyl(octanoyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide
PubChem CID3620140
Molecular FormulaC30H45IN2O5
Molecular Weight640.60 g/mol
Exact Mass640.24
IUPAC Name5-[cycloheptyl(octanoyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide
SMILESCCCCCCCC(=O)N(C1CCCCCC1)C1CC(C(=O)NCCO)=CC(Oc2ccccc2I)C1O
InChIInChI=1S/C30H45IN2O5/c1-2-3-4-5-10-17-28(35)33(23-13-8-6-7-9-14-23)25-20-22(30(37)32-18-19-34)21-27(29(25)36)38-26-16-12-11-15-24(26)31/h11-12,15-16,21,23,25,27,29,34,36H,2-10,13-14,17-20H2,1H3,(H,32,37)
InChIKeyNHKLTAUNLWNISR-UHFFFAOYSA-N
XLogP5.12
TPSA99.10 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.60
LogP ≤ 55.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-[butanoyl(cyclopentyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide
CID 6717600
5-[cycloheptyl(3-methoxypropanoyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide
CID 4091095
(3S,4S,5R)-5-[cyclohexyl(3-cyclopentylpropanoyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide
CID 6717707
5-[cycloheptyl(pent-4-enoyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide
CID 3508818
(3S,4S,5R)-5-[cycloheptyl(3-methylbutanoyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide
CID 6717749
(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-[cyclopropylmethyl(dodecanoyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide
CID 6717580
(3S,4S,5R)-5-[cyclobutanecarbonyl(cycloheptyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide
CID 6717762
(3S,4S,5R)-5-[cycloheptyl(dodecanoyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohexene-1-carboxamide
CID 6721335
(3S,4S,5R)-5-[benzyl(octanoyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide
CID 6717909
(3S,4S,5R)-5-[dodecanoyl-[(2-fluorophenyl)methyl]amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide
CID 6717940
(3S,4S,5R)-5-[dodecanoyl-[(4-methylphenyl)methyl]amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide
CID 6718000

Frequently Asked Questions

What is the IUPAC name of 5-[cycloheptyl(octanoyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide?
The IUPAC name of 5-[cycloheptyl(octanoyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide (CID 3620140) is 5-[cycloheptyl(octanoyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide.
What is the SMILES notation for 5-[cycloheptyl(octanoyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide?
The canonical SMILES for 5-[cycloheptyl(octanoyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide is CCCCCCCC(=O)N(C1CCCCCC1)C1CC(C(=O)NCCO)=CC(Oc2ccccc2I)C1O.
What is the InChIKey of 5-[cycloheptyl(octanoyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide?
The InChIKey is NHKLTAUNLWNISR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H45IN2O5/c1-2-3-4-5-10-17-28(35)33(23-13-8-6-7-9-14-23)25-20-22(30(37)32-18-19-34)21-27(29(25)36)38-26-16-12-11-15-24(26)31/h11-12,15-16,21,23,25,27,29,34,36H,2-10,13-14,17-20H2,1H3,(H,32,37).
What are the key properties of 5-[cycloheptyl(octanoyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide?
5-[cycloheptyl(octanoyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide has a molecular weight of 640.60 g/mol, XLogP of 5.12, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[cycloheptyl(octanoyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide is sourced from PubChem (CID 3620140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).