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

C24H35IN2O5 — CID 6717448

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

(3S,4S,5R)-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)-5-[3-methylbutyl(2-methylpropanoyl)amino]cyclohexene-1-carboxamide (PubChem CID 6717448) has the molecular formula C24H35IN2O5 and a molecular weight of 558.46 g/mol. Its IUPAC name is (3S,4S,5R)-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)-5-[3-methylbutyl(2-methylpropanoyl)amino]cyclohexene-1-carboxamide.

Molecular Properties

• Compound Name: (3S,4S,5R)-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)-5-[3-methylbutyl(2-methylpropanoyl)amino]cyclohexene-1-carboxamide
• PubChem CID: 6717448
• Molecular Formula: C24H35IN2O5
• Molecular Weight: 558.46 g/mol
• Exact Mass: 558.16
• IUPAC Name: (3S,4S,5R)-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)-5-[3-methylbutyl(2-methylpropanoyl)amino]cyclohexene-1-carboxamide
• SMILES: CC(C)CCN(C(=O)C(C)C)[C@@H]1CC(C(=O)NCCO)=C[C@H](Oc2ccccc2I)[C@H]1O
• InChI: InChI=1S/C24H35IN2O5/c1-15(2)9-11-27(24(31)16(3)4)19-13-17(23(30)26-10-12-28)14-21(22(19)29)32-20-8-6-5-7-18(20)25/h5-8,14-16,19,21-22,28-29H,9-13H2,1-4H3,(H,26,30)/t19-,21+,22+/m1/s1
• InChIKey: FYJLMIZHGPQFIP-HJNYFJLDSA-N
• XLogP: 2.74
• TPSA: 99.10 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.46
LogP ≤ 5	2.74
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S,4S,5R)-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)-5-[3-methylbutyl(2-methylpropanoyl)amino]cyclohexene-1-carboxamide?

The IUPAC name of (3S,4S,5R)-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)-5-[3-methylbutyl(2-methylpropanoyl)amino]cyclohexene-1-carboxamide (CID 6717448) is (3S,4S,5R)-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)-5-[3-methylbutyl(2-methylpropanoyl)amino]cyclohexene-1-carboxamide.

What is the SMILES notation for (3S,4S,5R)-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)-5-[3-methylbutyl(2-methylpropanoyl)amino]cyclohexene-1-carboxamide?

The canonical SMILES for (3S,4S,5R)-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)-5-[3-methylbutyl(2-methylpropanoyl)amino]cyclohexene-1-carboxamide is CC(C)CCN(C(=O)C(C)C)[C@@H]1CC(C(=O)NCCO)=C[C@H](Oc2ccccc2I)[C@H]1O.

What is the InChIKey of (3S,4S,5R)-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)-5-[3-methylbutyl(2-methylpropanoyl)amino]cyclohexene-1-carboxamide?

The InChIKey is FYJLMIZHGPQFIP-HJNYFJLDSA-N. The full InChI is InChI=1S/C24H35IN2O5/c1-15(2)9-11-27(24(31)16(3)4)19-13-17(23(30)26-10-12-28)14-21(22(19)29)32-20-8-6-5-7-18(20)25/h5-8,14-16,19,21-22,28-29H,9-13H2,1-4H3,(H,26,30)/t19-,21+,22+/m1/s1.

What are the key properties of (3S,4S,5R)-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)-5-[3-methylbutyl(2-methylpropanoyl)amino]cyclohexene-1-carboxamide?

(3S,4S,5R)-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)-5-[3-methylbutyl(2-methylpropanoyl)amino]cyclohexene-1-carboxamide has a molecular weight of 558.46 g/mol, XLogP of 2.74, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4S,5R)-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)-5-[3-methylbutyl(2-methylpropanoyl)amino]cyclohexene-1-carboxamide is sourced from PubChem (CID 6717448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).