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

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

(3S,4S,5R)-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)-5-[2-(3-methoxyphenyl)ethyl-(3-methoxypropanoyl)amino]cyclohexene-1-carboxamide (PubChem CID 6719930) has the molecular formula C30H37IN2O9 and a molecular weight of 696.54 g/mol. Its IUPAC name is (3S,4S,5R)-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)-5-[2-(3-methoxyphenyl)ethyl-(3-methoxypropanoyl)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-(3-methoxyphenyl)ethyl-(3-methoxypropanoyl)amino]cyclohexene-1-carboxamide
PubChem CID	6719930
Molecular Formula	C30H37IN2O9
Molecular Weight	696.54 g/mol
Exact Mass	696.15
IUPAC Name	(3S,4S,5R)-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)-5-[2-(3-methoxyphenyl)ethyl-(3-methoxypropanoyl)amino]cyclohexene-1-carboxamide
SMILES	COCCC(=O)N(CCc1cccc(OC)c1)[C@@H]1CC(C(=O)NCCO)=C[C@H](Oc2c(I)cc(C=O)cc2OC)[C@H]1O
InChI	InChI=1S/C30H37IN2O9/c1-39-12-8-27(36)33(10-7-19-5-4-6-22(13-19)40-2)24-16-21(30(38)32-9-11-34)17-25(28(24)37)42-29-23(31)14-20(18-35)15-26(29)41-3/h4-6,13-15,17-18,24-25,28,34,37H,7-12,16H2,1-3H3,(H,32,38)/t24-,25+,28+/m1/s1
InChIKey	AORFFHWNVUAGLH-QQNWGBJXSA-N
XLogP	2.14
TPSA	143.86 Å²
H-Bond Donors	3
H-Bond Acceptors	9
Rotatable Bonds	15
Heavy Atoms	42
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	696.54
LogP ≤ 5	2.14
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

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-(3-methoxyphenyl)ethyl-(3-methoxypropanoyl)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-(3-methoxyphenyl)ethyl-(3-methoxypropanoyl)amino]cyclohexene-1-carboxamide (CID 6719930) is (3S,4S,5R)-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)-5-[2-(3-methoxyphenyl)ethyl-(3-methoxypropanoyl)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-(3-methoxyphenyl)ethyl-(3-methoxypropanoyl)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-(3-methoxyphenyl)ethyl-(3-methoxypropanoyl)amino]cyclohexene-1-carboxamide is COCCC(=O)N(CCc1cccc(OC)c1)[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-(3-methoxyphenyl)ethyl-(3-methoxypropanoyl)amino]cyclohexene-1-carboxamide?

The InChIKey is AORFFHWNVUAGLH-QQNWGBJXSA-N. The full InChI is InChI=1S/C30H37IN2O9/c1-39-12-8-27(36)33(10-7-19-5-4-6-22(13-19)40-2)24-16-21(30(38)32-9-11-34)17-25(28(24)37)42-29-23(31)14-20(18-35)15-26(29)41-3/h4-6,13-15,17-18,24-25,28,34,37H,7-12,16H2,1-3H3,(H,32,38)/t24-,25+,28+/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-(3-methoxyphenyl)ethyl-(3-methoxypropanoyl)amino]cyclohexene-1-carboxamide?

(3S,4S,5R)-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)-5-[2-(3-methoxyphenyl)ethyl-(3-methoxypropanoyl)amino]cyclohexene-1-carboxamide has a molecular weight of 696.54 g/mol, XLogP of 2.14, 15 rotatable bonds, 3 hydrogen bond donors, and 9 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-(3-methoxyphenyl)ethyl-(3-methoxypropanoyl)amino]cyclohexene-1-carboxamide is sourced from PubChem (CID 6719930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).