(3S,4S,5R)-5-[cyclohexyl(3-cyclopentylpropanoyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide

C29H41IN2O5 — CID 6717707

IUPAC(3S,4S,5R)-5-[cyclohexyl(3-cyclopentylpropanoyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide
SMILESO=C(NCCO)C1=C[C@H](Oc2ccccc2I)[C@@H](O)[C@H](N(C(=O)CCC2CCCC2)C2CCCCC2)C1
InChIInChI=1S/C29H41IN2O5/c30-23-12-6-7-13-25(23)37-26-19-21(29(36)31-16-17-33)18-24(28(26)35)32(22-10-2-1-3-11-22)27(34)15-14-20-8-4-5-9-20/h6-7,12-13,19-20,22,24,26,28,33,35H,1-5,8-11,14-18H2,(H,31,36)/t24-,26+,28+/m1/s1
InChIKeyAIYDEAXVUVKOEG-XDIPAPSNSA-N
MW624.56 g/mol
LogP4.34
Rot. Bonds10

About (3S,4S,5R)-5-[cyclohexyl(3-cyclopentylpropanoyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide

(3S,4S,5R)-5-[cyclohexyl(3-cyclopentylpropanoyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide (PubChem CID 6717707) has the molecular formula C29H41IN2O5 and a molecular weight of 624.56 g/mol. Its IUPAC name is (3S,4S,5R)-5-[cyclohexyl(3-cyclopentylpropanoyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide.

Molecular Properties

Compound Name(3S,4S,5R)-5-[cyclohexyl(3-cyclopentylpropanoyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide
PubChem CID6717707
Molecular FormulaC29H41IN2O5
Molecular Weight624.56 g/mol
Exact Mass624.21
IUPAC Name(3S,4S,5R)-5-[cyclohexyl(3-cyclopentylpropanoyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide
SMILESO=C(NCCO)C1=C[C@H](Oc2ccccc2I)[C@@H](O)[C@H](N(C(=O)CCC2CCCC2)C2CCCCC2)C1
InChIInChI=1S/C29H41IN2O5/c30-23-12-6-7-13-25(23)37-26-19-21(29(36)31-16-17-33)18-24(28(26)35)32(22-10-2-1-3-11-22)27(34)15-14-20-8-4-5-9-20/h6-7,12-13,19-20,22,24,26,28,33,35H,1-5,8-11,14-18H2,(H,31,36)/t24-,26+,28+/m1/s1
InChIKeyAIYDEAXVUVKOEG-XDIPAPSNSA-N
XLogP4.34
TPSA99.10 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500624.56
LogP ≤ 54.34
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

5-[cycloheptyl(3-methoxypropanoyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide
CID 4091095
(3S,4S,5R)-5-[butanoyl(cyclopentyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide
CID 6717600
(3S,4S,5R)-5-[cyclopentyl-(2-cyclopentylacetyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide
CID 6717618
5-[cycloheptyl(pent-4-enoyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide
CID 3508818
5-[cycloheptyl(octanoyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide
CID 3620140
(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-[cyclobutanecarbonyl(cycloheptyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide
CID 6717762
(3S,4S,5R)-5-[benzyl(3-cyclopentylpropanoyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide
CID 6717917
N-cyclopentyl-N-[(1R,5S,6S)-6-hydroxy-3-(2-hydroxyethylcarbamoyl)-5-(2-iodophenoxy)cyclohex-3-en-1-yl]-4-(trifluoromethyl)benzamide
CID 6717619
5-[[2-(2-bicyclo[2.2.1]heptanyl)acetyl]-cycloheptylamino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide
CID 3613581
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

Frequently Asked Questions

What is the IUPAC name of (3S,4S,5R)-5-[cyclohexyl(3-cyclopentylpropanoyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide?
The IUPAC name of (3S,4S,5R)-5-[cyclohexyl(3-cyclopentylpropanoyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide (CID 6717707) is (3S,4S,5R)-5-[cyclohexyl(3-cyclopentylpropanoyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide.
What is the SMILES notation for (3S,4S,5R)-5-[cyclohexyl(3-cyclopentylpropanoyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide?
The canonical SMILES for (3S,4S,5R)-5-[cyclohexyl(3-cyclopentylpropanoyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide is O=C(NCCO)C1=C[C@H](Oc2ccccc2I)[C@@H](O)[C@H](N(C(=O)CCC2CCCC2)C2CCCCC2)C1.
What is the InChIKey of (3S,4S,5R)-5-[cyclohexyl(3-cyclopentylpropanoyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide?
The InChIKey is AIYDEAXVUVKOEG-XDIPAPSNSA-N. The full InChI is InChI=1S/C29H41IN2O5/c30-23-12-6-7-13-25(23)37-26-19-21(29(36)31-16-17-33)18-24(28(26)35)32(22-10-2-1-3-11-22)27(34)15-14-20-8-4-5-9-20/h6-7,12-13,19-20,22,24,26,28,33,35H,1-5,8-11,14-18H2,(H,31,36)/t24-,26+,28+/m1/s1.
What are the key properties of (3S,4S,5R)-5-[cyclohexyl(3-cyclopentylpropanoyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide?
(3S,4S,5R)-5-[cyclohexyl(3-cyclopentylpropanoyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide has a molecular weight of 624.56 g/mol, XLogP of 4.34, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S,5R)-5-[cyclohexyl(3-cyclopentylpropanoyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide is sourced from PubChem (CID 6717707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).