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

C29H35IN2O9 — CID 6719932

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

(3S,4S,5R)-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)-5-[(2-methoxyacetyl)-[2-(3-methoxyphenyl)ethyl]amino]cyclohexene-1-carboxamide (PubChem CID 6719932) has the molecular formula C29H35IN2O9 and a molecular weight of 682.51 g/mol. Its IUPAC name is (3S,4S,5R)-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)-5-[(2-methoxyacetyl)-[2-(3-methoxyphenyl)ethyl]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-methoxyacetyl)-[2-(3-methoxyphenyl)ethyl]amino]cyclohexene-1-carboxamide
• PubChem CID: 6719932
• Molecular Formula: C29H35IN2O9
• Molecular Weight: 682.51 g/mol
• Exact Mass: 682.14
• IUPAC Name: (3S,4S,5R)-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)-5-[(2-methoxyacetyl)-[2-(3-methoxyphenyl)ethyl]amino]cyclohexene-1-carboxamide
• SMILES: COCC(=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/C29H35IN2O9/c1-38-17-26(35)32(9-7-18-5-4-6-21(11-18)39-2)23-14-20(29(37)31-8-10-33)15-24(27(23)36)41-28-22(30)12-19(16-34)13-25(28)40-3/h4-6,11-13,15-16,23-24,27,33,36H,7-10,14,17H2,1-3H3,(H,31,37)/t23-,24+,27+/m1/s1
• InChIKey: FBBRCXGCOZFIGT-DXBVXKBHSA-N
• XLogP: 1.75
• TPSA: 143.86 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	682.51
LogP ≤ 5	1.75
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'}

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-methoxyacetyl)-[2-(3-methoxyphenyl)ethyl]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-methoxyacetyl)-[2-(3-methoxyphenyl)ethyl]amino]cyclohexene-1-carboxamide (CID 6719932) is (3S,4S,5R)-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)-5-[(2-methoxyacetyl)-[2-(3-methoxyphenyl)ethyl]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-methoxyacetyl)-[2-(3-methoxyphenyl)ethyl]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-methoxyacetyl)-[2-(3-methoxyphenyl)ethyl]amino]cyclohexene-1-carboxamide is COCC(=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-methoxyacetyl)-[2-(3-methoxyphenyl)ethyl]amino]cyclohexene-1-carboxamide?

The InChIKey is FBBRCXGCOZFIGT-DXBVXKBHSA-N. The full InChI is InChI=1S/C29H35IN2O9/c1-38-17-26(35)32(9-7-18-5-4-6-21(11-18)39-2)23-14-20(29(37)31-8-10-33)15-24(27(23)36)41-28-22(30)12-19(16-34)13-25(28)40-3/h4-6,11-13,15-16,23-24,27,33,36H,7-10,14,17H2,1-3H3,(H,31,37)/t23-,24+,27+/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-methoxyacetyl)-[2-(3-methoxyphenyl)ethyl]amino]cyclohexene-1-carboxamide?

(3S,4S,5R)-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)-5-[(2-methoxyacetyl)-[2-(3-methoxyphenyl)ethyl]amino]cyclohexene-1-carboxamide has a molecular weight of 682.51 g/mol, XLogP of 1.75, 14 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-methoxyacetyl)-[2-(3-methoxyphenyl)ethyl]amino]cyclohexene-1-carboxamide is sourced from PubChem (CID 6719932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).