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

C30H37IN2O5 — CID 6717917

IUPAC(3S,4S,5R)-5-[benzyl(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(Cc2ccccc2)C(=O)CCC2CCCC2)C1
InChIInChI=1S/C30H37IN2O5/c31-24-12-6-7-13-26(24)38-27-19-23(30(37)32-16-17-34)18-25(29(27)36)33(20-22-10-2-1-3-11-22)28(35)15-14-21-8-4-5-9-21/h1-3,6-7,10-13,19,21,25,27,29,34,36H,4-5,8-9,14-18,20H2,(H,32,37)/t25-,27+,29+/m1/s1
InChIKeyJGHWLDUWVNITJF-WBJKNQCFSA-N
MW632.54 g/mol
LogP4.21
Rot. Bonds11

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

(3S,4S,5R)-5-[benzyl(3-cyclopentylpropanoyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide (PubChem CID 6717917) has the molecular formula C30H37IN2O5 and a molecular weight of 632.54 g/mol. Its IUPAC name is (3S,4S,5R)-5-[benzyl(3-cyclopentylpropanoyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide.

Molecular Properties

Compound Name(3S,4S,5R)-5-[benzyl(3-cyclopentylpropanoyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide
PubChem CID6717917
Molecular FormulaC30H37IN2O5
Molecular Weight632.54 g/mol
Exact Mass632.17
IUPAC Name(3S,4S,5R)-5-[benzyl(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(Cc2ccccc2)C(=O)CCC2CCCC2)C1
InChIInChI=1S/C30H37IN2O5/c31-24-12-6-7-13-26(24)38-27-19-23(30(37)32-16-17-34)18-25(29(27)36)33(20-22-10-2-1-3-11-22)28(35)15-14-21-8-4-5-9-21/h1-3,6-7,10-13,19,21,25,27,29,34,36H,4-5,8-9,14-18,20H2,(H,32,37)/t25-,27+,29+/m1/s1
InChIKeyJGHWLDUWVNITJF-WBJKNQCFSA-N
XLogP4.21
TPSA99.10 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500632.54
LogP ≤ 54.21
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-[benzyl-(2-phenylacetyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide
CID 6717923
(3S,4S,5R)-5-[benzyl(octanoyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide
CID 6717909
(3S,4S,5R)-5-[cyclohexyl(3-cyclopentylpropanoyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide
CID 6717707
N-benzyl-N-[6-hydroxy-3-(2-hydroxyethylcarbamoyl)-5-(2-iodophenoxy)cyclohex-3-en-1-yl]oxolane-2-carboxamide
CID 4257084
(3S,4S,5R)-5-[(4-chlorophenyl)methyl-pent-4-enoylamino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide
CID 6718027
(3S,4S,5R)-5-[dodecanoyl-[(4-methylphenyl)methyl]amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide
CID 6718000
5-[cyclopropylmethyl(5-oxohexanoyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide
CID 4676359
5-[cyclobutanecarbonyl(cyclohexylmethyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide
CID 3403977
(3S,4S,5R)-5-[cyclopentanecarbonyl(cyclopropylmethyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide
CID 6717583
(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-[cyclohexylmethyl-(2-ethoxyacetyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide
CID 6717723
(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 (3S,4S,5R)-5-[benzyl(3-cyclopentylpropanoyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide?
The IUPAC name of (3S,4S,5R)-5-[benzyl(3-cyclopentylpropanoyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide (CID 6717917) is (3S,4S,5R)-5-[benzyl(3-cyclopentylpropanoyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide.
What is the SMILES notation for (3S,4S,5R)-5-[benzyl(3-cyclopentylpropanoyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide?
The canonical SMILES for (3S,4S,5R)-5-[benzyl(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(Cc2ccccc2)C(=O)CCC2CCCC2)C1.
What is the InChIKey of (3S,4S,5R)-5-[benzyl(3-cyclopentylpropanoyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide?
The InChIKey is JGHWLDUWVNITJF-WBJKNQCFSA-N. The full InChI is InChI=1S/C30H37IN2O5/c31-24-12-6-7-13-26(24)38-27-19-23(30(37)32-16-17-34)18-25(29(27)36)33(20-22-10-2-1-3-11-22)28(35)15-14-21-8-4-5-9-21/h1-3,6-7,10-13,19,21,25,27,29,34,36H,4-5,8-9,14-18,20H2,(H,32,37)/t25-,27+,29+/m1/s1.
What are the key properties of (3S,4S,5R)-5-[benzyl(3-cyclopentylpropanoyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide?
(3S,4S,5R)-5-[benzyl(3-cyclopentylpropanoyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide has a molecular weight of 632.54 g/mol, XLogP of 4.21, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S,5R)-5-[benzyl(3-cyclopentylpropanoyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide is sourced from PubChem (CID 6717917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).