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

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

(3S,4S,5R)-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)-5-[2-methoxyethyl(propanoyl)amino]cyclohexene-1-carboxamide (PubChem CID 6719205) has the molecular formula C23H31IN2O8 and a molecular weight of 590.41 g/mol. Its IUPAC name is (3S,4S,5R)-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)-5-[2-methoxyethyl(propanoyl)amino]cyclohexene-1-carboxamide.

Molecular Properties

Compound Name	(3S,4S,5R)-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)-5-[2-methoxyethyl(propanoyl)amino]cyclohexene-1-carboxamide
PubChem CID	6719205
Molecular Formula	C23H31IN2O8
Molecular Weight	590.41 g/mol
Exact Mass	590.11
IUPAC Name	(3S,4S,5R)-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)-5-[2-methoxyethyl(propanoyl)amino]cyclohexene-1-carboxamide
SMILES	CCC(=O)N(CCOC)[C@@H]1CC(C(=O)NCCO)=C[C@H](Oc2c(I)cc(C=O)cc2OC)[C@H]1O
InChI	InChI=1S/C23H31IN2O8/c1-4-20(29)26(6-8-32-2)17-11-15(23(31)25-5-7-27)12-18(21(17)30)34-22-16(24)9-14(13-28)10-19(22)33-3/h9-10,12-13,17-18,21,27,30H,4-8,11H2,1-3H3,(H,25,31)/t17-,18+,21+/m1/s1
InChIKey	XTUBNEVXSRTSKN-LQWHRVPQSA-N
XLogP	0.91
TPSA	134.63 Å²
H-Bond Donors	3
H-Bond Acceptors	8
Rotatable Bonds	12
Heavy Atoms	34
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	590.41
LogP ≤ 5	0.91
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Related Compounds

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-[2-methoxyethyl(propanoyl)amino]cyclohexene-1-carboxamide?

The IUPAC name of (3S,4S,5R)-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)-5-[2-methoxyethyl(propanoyl)amino]cyclohexene-1-carboxamide (CID 6719205) is (3S,4S,5R)-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)-5-[2-methoxyethyl(propanoyl)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-[2-methoxyethyl(propanoyl)amino]cyclohexene-1-carboxamide?

The canonical SMILES for (3S,4S,5R)-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)-5-[2-methoxyethyl(propanoyl)amino]cyclohexene-1-carboxamide is CCC(=O)N(CCOC)[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-[2-methoxyethyl(propanoyl)amino]cyclohexene-1-carboxamide?

The InChIKey is XTUBNEVXSRTSKN-LQWHRVPQSA-N. The full InChI is InChI=1S/C23H31IN2O8/c1-4-20(29)26(6-8-32-2)17-11-15(23(31)25-5-7-27)12-18(21(17)30)34-22-16(24)9-14(13-28)10-19(22)33-3/h9-10,12-13,17-18,21,27,30H,4-8,11H2,1-3H3,(H,25,31)/t17-,18+,21+/m1/s1.

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

(3S,4S,5R)-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)-5-[2-methoxyethyl(propanoyl)amino]cyclohexene-1-carboxamide has a molecular weight of 590.41 g/mol, XLogP of 0.91, 12 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-[2-methoxyethyl(propanoyl)amino]cyclohexene-1-carboxamide is sourced from PubChem (CID 6719205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).