N-(3-ethoxypropyl)-N-[(1R,5S,6S)-6-hydroxy-3-(2-hydroxyethylcarbamoyl)-5-(2-iodophenoxy)cyclohex-3-en-1-yl]oxolane-2-carboxamide

C25H35IN2O7 — CID 6717524

IUPACN-(3-ethoxypropyl)-N-[(1R,5S,6S)-6-hydroxy-3-(2-hydroxyethylcarbamoyl)-5-(2-iodophenoxy)cyclohex-3-en-1-yl]oxolane-2-carboxamide
SMILESCCOCCCN(C(=O)C1CCCO1)[C@@H]1CC(C(=O)NCCO)=C[C@H](Oc2ccccc2I)[C@H]1O
InChIInChI=1S/C25H35IN2O7/c1-2-33-13-6-11-28(25(32)21-9-5-14-34-21)19-15-17(24(31)27-10-12-29)16-22(23(19)30)35-20-8-4-3-7-18(20)26/h3-4,7-8,16,19,21-23,29-30H,2,5-6,9-15H2,1H3,(H,27,31)/t19-,21?,22+,23+/m1/s1
InChIKeyZWTAINLFVDOPFJ-CHYKRTNOSA-N
MW602.47 g/mol
LogP1.64
Rot. Bonds12

About N-(3-ethoxypropyl)-N-[(1R,5S,6S)-6-hydroxy-3-(2-hydroxyethylcarbamoyl)-5-(2-iodophenoxy)cyclohex-3-en-1-yl]oxolane-2-carboxamide

N-(3-ethoxypropyl)-N-[(1R,5S,6S)-6-hydroxy-3-(2-hydroxyethylcarbamoyl)-5-(2-iodophenoxy)cyclohex-3-en-1-yl]oxolane-2-carboxamide (PubChem CID 6717524) has the molecular formula C25H35IN2O7 and a molecular weight of 602.47 g/mol. Its IUPAC name is N-(3-ethoxypropyl)-N-[(1R,5S,6S)-6-hydroxy-3-(2-hydroxyethylcarbamoyl)-5-(2-iodophenoxy)cyclohex-3-en-1-yl]oxolane-2-carboxamide.

Molecular Properties

Compound NameN-(3-ethoxypropyl)-N-[(1R,5S,6S)-6-hydroxy-3-(2-hydroxyethylcarbamoyl)-5-(2-iodophenoxy)cyclohex-3-en-1-yl]oxolane-2-carboxamide
PubChem CID6717524
Molecular FormulaC25H35IN2O7
Molecular Weight602.47 g/mol
Exact Mass602.15
IUPAC NameN-(3-ethoxypropyl)-N-[(1R,5S,6S)-6-hydroxy-3-(2-hydroxyethylcarbamoyl)-5-(2-iodophenoxy)cyclohex-3-en-1-yl]oxolane-2-carboxamide
SMILESCCOCCCN(C(=O)C1CCCO1)[C@@H]1CC(C(=O)NCCO)=C[C@H](Oc2ccccc2I)[C@H]1O
InChIInChI=1S/C25H35IN2O7/c1-2-33-13-6-11-28(25(32)21-9-5-14-34-21)19-15-17(24(31)27-10-12-29)16-22(23(19)30)35-20-8-4-3-7-18(20)26/h3-4,7-8,16,19,21-23,29-30H,2,5-6,9-15H2,1H3,(H,27,31)/t19-,21?,22+,23+/m1/s1
InChIKeyZWTAINLFVDOPFJ-CHYKRTNOSA-N
XLogP1.64
TPSA117.56 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500602.47
LogP ≤ 51.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-(3-ethoxypropyl)-N-[(1R,5S,6S)-6-hydroxy-3-(2-hydroxyethylcarbamoyl)-5-(2-iodophenoxy)cyclohex-3-en-1-yl]oxolane-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[6-hydroxy-3-(2-hydroxyethylcarbamoyl)-5-(2-iodophenoxy)cyclohex-3-en-1-yl]-N-(3-propan-2-yloxypropyl)oxolane-2-carboxamide
CID 5213819
(3S,4S,5R)-5-[cyclobutanecarbonyl(3-ethoxypropyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide
CID 6717522
N-benzyl-N-[6-hydroxy-3-(2-hydroxyethylcarbamoyl)-5-(2-iodophenoxy)cyclohex-3-en-1-yl]oxolane-2-carboxamide
CID 4257084
N-[6-hydroxy-3-(2-hydroxyethylcarbamoyl)-5-(2-iodophenoxy)cyclohex-3-en-1-yl]-N-(2,2,2-trifluoroethyl)oxolane-2-carboxamide
CID 4570900
5-[3-ethoxypropyl(pentanoyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide
CID 5082343
N-[(2-fluorophenyl)methyl]-N-[6-hydroxy-3-(2-hydroxyethylcarbamoyl)-5-(2-iodophenoxy)cyclohex-3-en-1-yl]oxolane-2-carboxamide
CID 4065847
N-(1-adamantylmethyl)-N-[6-hydroxy-3-(2-hydroxyethylcarbamoyl)-5-(2-iodophenoxy)cyclohex-3-en-1-yl]oxolane-2-carboxamide
CID 5096494
(3S,4S,5R)-5-[3-ethoxypropyl(pent-4-enoyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide
CID 6717517
4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)-5-[oxolan-2-ylmethyl(propanoyl)amino]cyclohexene-1-carboxamide
CID 5019524
(3S,4S,5R)-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)-5-[[(2R)-oxolan-2-yl]methyl-pentanoylamino]cyclohexene-1-carboxamide
CID 6717661
5-[acetyl(oxolan-2-ylmethyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide
CID 5056176
5-[[2-(2-bicyclo[2.2.1]heptanyl)acetyl]-(3-ethoxypropyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide
CID 4162019

Frequently Asked Questions

What is the IUPAC name of N-(3-ethoxypropyl)-N-[(1R,5S,6S)-6-hydroxy-3-(2-hydroxyethylcarbamoyl)-5-(2-iodophenoxy)cyclohex-3-en-1-yl]oxolane-2-carboxamide?
The IUPAC name of N-(3-ethoxypropyl)-N-[(1R,5S,6S)-6-hydroxy-3-(2-hydroxyethylcarbamoyl)-5-(2-iodophenoxy)cyclohex-3-en-1-yl]oxolane-2-carboxamide (CID 6717524) is N-(3-ethoxypropyl)-N-[(1R,5S,6S)-6-hydroxy-3-(2-hydroxyethylcarbamoyl)-5-(2-iodophenoxy)cyclohex-3-en-1-yl]oxolane-2-carboxamide.
What is the SMILES notation for N-(3-ethoxypropyl)-N-[(1R,5S,6S)-6-hydroxy-3-(2-hydroxyethylcarbamoyl)-5-(2-iodophenoxy)cyclohex-3-en-1-yl]oxolane-2-carboxamide?
The canonical SMILES for N-(3-ethoxypropyl)-N-[(1R,5S,6S)-6-hydroxy-3-(2-hydroxyethylcarbamoyl)-5-(2-iodophenoxy)cyclohex-3-en-1-yl]oxolane-2-carboxamide is CCOCCCN(C(=O)C1CCCO1)[C@@H]1CC(C(=O)NCCO)=C[C@H](Oc2ccccc2I)[C@H]1O.
What is the InChIKey of N-(3-ethoxypropyl)-N-[(1R,5S,6S)-6-hydroxy-3-(2-hydroxyethylcarbamoyl)-5-(2-iodophenoxy)cyclohex-3-en-1-yl]oxolane-2-carboxamide?
The InChIKey is ZWTAINLFVDOPFJ-CHYKRTNOSA-N. The full InChI is InChI=1S/C25H35IN2O7/c1-2-33-13-6-11-28(25(32)21-9-5-14-34-21)19-15-17(24(31)27-10-12-29)16-22(23(19)30)35-20-8-4-3-7-18(20)26/h3-4,7-8,16,19,21-23,29-30H,2,5-6,9-15H2,1H3,(H,27,31)/t19-,21?,22+,23+/m1/s1.
What are the key properties of N-(3-ethoxypropyl)-N-[(1R,5S,6S)-6-hydroxy-3-(2-hydroxyethylcarbamoyl)-5-(2-iodophenoxy)cyclohex-3-en-1-yl]oxolane-2-carboxamide?
N-(3-ethoxypropyl)-N-[(1R,5S,6S)-6-hydroxy-3-(2-hydroxyethylcarbamoyl)-5-(2-iodophenoxy)cyclohex-3-en-1-yl]oxolane-2-carboxamide has a molecular weight of 602.47 g/mol, XLogP of 1.64, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-ethoxypropyl)-N-[(1R,5S,6S)-6-hydroxy-3-(2-hydroxyethylcarbamoyl)-5-(2-iodophenoxy)cyclohex-3-en-1-yl]oxolane-2-carboxamide is sourced from PubChem (CID 6717524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).