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

C25H35IN2O6 — CID 6717522

IUPAC(3S,4S,5R)-5-[cyclobutanecarbonyl(3-ethoxypropyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide
SMILESCCOCCCN(C(=O)C1CCC1)[C@@H]1CC(C(=O)NCCO)=C[C@H](Oc2ccccc2I)[C@H]1O
InChIInChI=1S/C25H35IN2O6/c1-2-33-14-6-12-28(25(32)17-7-5-8-17)20-15-18(24(31)27-11-13-29)16-22(23(20)30)34-21-10-4-3-9-19(21)26/h3-4,9-10,16-17,20,22-23,29-30H,2,5-8,11-15H2,1H3,(H,27,31)/t20-,22+,23+/m1/s1
InChIKeyDBBXZRJYLQYPMM-PUHATCMVSA-N
MW586.47 g/mol
LogP2.26
Rot. Bonds12

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

(3S,4S,5R)-5-[cyclobutanecarbonyl(3-ethoxypropyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide (PubChem CID 6717522) has the molecular formula C25H35IN2O6 and a molecular weight of 586.47 g/mol. Its IUPAC name is (3S,4S,5R)-5-[cyclobutanecarbonyl(3-ethoxypropyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide.

Molecular Properties

Compound Name(3S,4S,5R)-5-[cyclobutanecarbonyl(3-ethoxypropyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide
PubChem CID6717522
Molecular FormulaC25H35IN2O6
Molecular Weight586.47 g/mol
Exact Mass586.15
IUPAC Name(3S,4S,5R)-5-[cyclobutanecarbonyl(3-ethoxypropyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide
SMILESCCOCCCN(C(=O)C1CCC1)[C@@H]1CC(C(=O)NCCO)=C[C@H](Oc2ccccc2I)[C@H]1O
InChIInChI=1S/C25H35IN2O6/c1-2-33-14-6-12-28(25(32)17-7-5-8-17)20-15-18(24(31)27-11-13-29)16-22(23(20)30)34-21-10-4-3-9-19(21)26/h3-4,9-10,16-17,20,22-23,29-30H,2,5-8,11-15H2,1H3,(H,27,31)/t20-,22+,23+/m1/s1
InChIKeyDBBXZRJYLQYPMM-PUHATCMVSA-N
XLogP2.26
TPSA108.33 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500586.47
LogP ≤ 52.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

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
5-[3-ethoxypropyl(pentanoyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide
CID 5082343
(3S,4S,5R)-5-[3-ethoxypropyl(pent-4-enoyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide
CID 6717517
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
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
(3S,4S,5R)-5-[cyclobutanecarbonyl(cycloheptyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide
CID 6717762
(3S,4S,5R)-5-[cyclopentanecarbonyl-[(2-fluorophenyl)methyl]amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide
CID 6717943
5-[cyclopentanecarbonyl-[(2-fluorophenyl)methyl]amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide
CID 4065846
N-[(1R,5S,6S)-6-hydroxy-3-(2-hydroxyethylcarbamoyl)-5-(2-iodophenoxy)cyclohex-3-en-1-yl]-N-(3-propan-2-yloxypropyl)oxolane-3-carboxamide
CID 6717560
N-[(1R,5S,6S)-6-hydroxy-3-(2-hydroxyethylcarbamoyl)-5-(2-iodophenoxy)cyclohex-3-en-1-yl]-N-(2-methoxyethyl)oxolane-3-carboxamide
CID 6717440
(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-[cyclobutanecarbonyl(3-ethoxypropyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide?
The IUPAC name of (3S,4S,5R)-5-[cyclobutanecarbonyl(3-ethoxypropyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide (CID 6717522) is (3S,4S,5R)-5-[cyclobutanecarbonyl(3-ethoxypropyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide.
What is the SMILES notation for (3S,4S,5R)-5-[cyclobutanecarbonyl(3-ethoxypropyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide?
The canonical SMILES for (3S,4S,5R)-5-[cyclobutanecarbonyl(3-ethoxypropyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide is CCOCCCN(C(=O)C1CCC1)[C@@H]1CC(C(=O)NCCO)=C[C@H](Oc2ccccc2I)[C@H]1O.
What is the InChIKey of (3S,4S,5R)-5-[cyclobutanecarbonyl(3-ethoxypropyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide?
The InChIKey is DBBXZRJYLQYPMM-PUHATCMVSA-N. The full InChI is InChI=1S/C25H35IN2O6/c1-2-33-14-6-12-28(25(32)17-7-5-8-17)20-15-18(24(31)27-11-13-29)16-22(23(20)30)34-21-10-4-3-9-19(21)26/h3-4,9-10,16-17,20,22-23,29-30H,2,5-8,11-15H2,1H3,(H,27,31)/t20-,22+,23+/m1/s1.
What are the key properties of (3S,4S,5R)-5-[cyclobutanecarbonyl(3-ethoxypropyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide?
(3S,4S,5R)-5-[cyclobutanecarbonyl(3-ethoxypropyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide has a molecular weight of 586.47 g/mol, XLogP of 2.26, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S,5R)-5-[cyclobutanecarbonyl(3-ethoxypropyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide is sourced from PubChem (CID 6717522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).