(3S,4S,5R)-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)-5-[3-methylbutyl(2-oxobutanoyl)amino]cyclohexene-1-carboxamide

C26H35IN2O8 — CID 6719262

About (3S,4S,5R)-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)-5-[3-methylbutyl(2-oxobutanoyl)amino]cyclohexene-1-carboxamide

(3S,4S,5R)-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)-5-[3-methylbutyl(2-oxobutanoyl)amino]cyclohexene-1-carboxamide (PubChem CID 6719262) has the molecular formula C26H35IN2O8 and a molecular weight of 630.48 g/mol. Its IUPAC name is (3S,4S,5R)-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)-5-[3-methylbutyl(2-oxobutanoyl)amino]cyclohexene-1-carboxamide.

Molecular Properties

• Compound Name: (3S,4S,5R)-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)-5-[3-methylbutyl(2-oxobutanoyl)amino]cyclohexene-1-carboxamide
• PubChem CID: 6719262
• Molecular Formula: C26H35IN2O8
• Molecular Weight: 630.48 g/mol
• Exact Mass: 630.14
• IUPAC Name: (3S,4S,5R)-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)-5-[3-methylbutyl(2-oxobutanoyl)amino]cyclohexene-1-carboxamide
• SMILES: CCC(=O)C(=O)N(CCC(C)C)[C@@H]1CC(C(=O)NCCO)=C[C@H](Oc2c(I)cc(C=O)cc2OC)[C@H]1O
• InChI: InChI=1S/C26H35IN2O8/c1-5-20(32)26(35)29(8-6-15(2)3)19-12-17(25(34)28-7-9-30)13-21(23(19)33)37-24-18(27)10-16(14-31)11-22(24)36-4/h10-11,13-15,19,21,23,30,33H,5-9,12H2,1-4H3,(H,28,34)/t19-,21+,23+/m1/s1
• InChIKey: YZDFZTPAKHVKRQ-NWSQWKLXSA-N
• XLogP: 1.88
• TPSA: 142.47 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	630.48
LogP ≤ 5	1.88
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S,4S,5R)-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)-5-[3-methylbutyl(2-oxobutanoyl)amino]cyclohexene-1-carboxamide?

The IUPAC name of (3S,4S,5R)-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)-5-[3-methylbutyl(2-oxobutanoyl)amino]cyclohexene-1-carboxamide (CID 6719262) is (3S,4S,5R)-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)-5-[3-methylbutyl(2-oxobutanoyl)amino]cyclohexene-1-carboxamide.

What is the SMILES notation for (3S,4S,5R)-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)-5-[3-methylbutyl(2-oxobutanoyl)amino]cyclohexene-1-carboxamide?

The canonical SMILES for (3S,4S,5R)-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)-5-[3-methylbutyl(2-oxobutanoyl)amino]cyclohexene-1-carboxamide is CCC(=O)C(=O)N(CCC(C)C)[C@@H]1CC(C(=O)NCCO)=C[C@H](Oc2c(I)cc(C=O)cc2OC)[C@H]1O.

What is the InChIKey of (3S,4S,5R)-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)-5-[3-methylbutyl(2-oxobutanoyl)amino]cyclohexene-1-carboxamide?

The InChIKey is YZDFZTPAKHVKRQ-NWSQWKLXSA-N. The full InChI is InChI=1S/C26H35IN2O8/c1-5-20(32)26(35)29(8-6-15(2)3)19-12-17(25(34)28-7-9-30)13-21(23(19)33)37-24-18(27)10-16(14-31)11-22(24)36-4/h10-11,13-15,19,21,23,30,33H,5-9,12H2,1-4H3,(H,28,34)/t19-,21+,23+/m1/s1.

What are the key properties of (3S,4S,5R)-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)-5-[3-methylbutyl(2-oxobutanoyl)amino]cyclohexene-1-carboxamide?

(3S,4S,5R)-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)-5-[3-methylbutyl(2-oxobutanoyl)amino]cyclohexene-1-carboxamide has a molecular weight of 630.48 g/mol, XLogP of 1.88, 13 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4S,5R)-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)-5-[3-methylbutyl(2-oxobutanoyl)amino]cyclohexene-1-carboxamide is sourced from PubChem (CID 6719262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).