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

C30H39IN2O5 — CID 6717909

IUPAC(3S,4S,5R)-5-[benzyl(octanoyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide
SMILESCCCCCCCC(=O)N(Cc1ccccc1)[C@@H]1CC(C(=O)NCCO)=C[C@H](Oc2ccccc2I)[C@H]1O
InChIInChI=1S/C30H39IN2O5/c1-2-3-4-5-9-16-28(35)33(21-22-12-7-6-8-13-22)25-19-23(30(37)32-17-18-34)20-27(29(25)36)38-26-15-11-10-14-24(26)31/h6-8,10-15,20,25,27,29,34,36H,2-5,9,16-19,21H2,1H3,(H,32,37)/t25-,27+,29+/m1/s1
InChIKeyIXCGAENPOZZDJG-WBJKNQCFSA-N
MW634.56 g/mol
LogP4.60
Rot. Bonds14

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

(3S,4S,5R)-5-[benzyl(octanoyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide (PubChem CID 6717909) has the molecular formula C30H39IN2O5 and a molecular weight of 634.56 g/mol. Its IUPAC name is (3S,4S,5R)-5-[benzyl(octanoyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide.

Molecular Properties

Compound Name(3S,4S,5R)-5-[benzyl(octanoyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide
PubChem CID6717909
Molecular FormulaC30H39IN2O5
Molecular Weight634.56 g/mol
Exact Mass634.19
IUPAC Name(3S,4S,5R)-5-[benzyl(octanoyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide
SMILESCCCCCCCC(=O)N(Cc1ccccc1)[C@@H]1CC(C(=O)NCCO)=C[C@H](Oc2ccccc2I)[C@H]1O
InChIInChI=1S/C30H39IN2O5/c1-2-3-4-5-9-16-28(35)33(21-22-12-7-6-8-13-22)25-19-23(30(37)32-17-18-34)20-27(29(25)36)38-26-15-11-10-14-24(26)31/h6-8,10-15,20,25,27,29,34,36H,2-5,9,16-19,21H2,1H3,(H,32,37)/t25-,27+,29+/m1/s1
InChIKeyIXCGAENPOZZDJG-WBJKNQCFSA-N
XLogP4.60
TPSA99.10 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500634.56
LogP ≤ 54.60
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-[dodecanoyl-[(4-methylphenyl)methyl]amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide
CID 6718000
(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-[(3,4-dichlorophenyl)methyl-octanoylamino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide
CID 6718059
(3S,4S,5R)-5-[cyclopropylmethyl(dodecanoyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide
CID 6717580
(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(3-cyclopentylpropanoyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide
CID 6717917
(3S,4S,5R)-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)-5-[pentanoyl(2,2,2-trifluoroethyl)amino]cyclohexene-1-carboxamide
CID 6717391
5-[3-ethoxypropyl(pentanoyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide
CID 5082343
5-[cycloheptyl(octanoyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide
CID 3620140
5-[cyclopropylmethyl(5-oxohexanoyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide
CID 4676359
(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-[(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(octanoyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide?
The IUPAC name of (3S,4S,5R)-5-[benzyl(octanoyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide (CID 6717909) is (3S,4S,5R)-5-[benzyl(octanoyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide.
What is the SMILES notation for (3S,4S,5R)-5-[benzyl(octanoyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide?
The canonical SMILES for (3S,4S,5R)-5-[benzyl(octanoyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide is CCCCCCCC(=O)N(Cc1ccccc1)[C@@H]1CC(C(=O)NCCO)=C[C@H](Oc2ccccc2I)[C@H]1O.
What is the InChIKey of (3S,4S,5R)-5-[benzyl(octanoyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide?
The InChIKey is IXCGAENPOZZDJG-WBJKNQCFSA-N. The full InChI is InChI=1S/C30H39IN2O5/c1-2-3-4-5-9-16-28(35)33(21-22-12-7-6-8-13-22)25-19-23(30(37)32-17-18-34)20-27(29(25)36)38-26-15-11-10-14-24(26)31/h6-8,10-15,20,25,27,29,34,36H,2-5,9,16-19,21H2,1H3,(H,32,37)/t25-,27+,29+/m1/s1.
What are the key properties of (3S,4S,5R)-5-[benzyl(octanoyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide?
(3S,4S,5R)-5-[benzyl(octanoyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide has a molecular weight of 634.56 g/mol, XLogP of 4.60, 14 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(octanoyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide is sourced from PubChem (CID 6717909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).