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

C35H39IN2O9 — CID 6720041

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

(3S,4S,5R)-5-[2-(2,5-dimethoxyphenyl)ethyl-(2-phenylacetyl)amino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide (PubChem CID 6720041) has the molecular formula C35H39IN2O9 and a molecular weight of 758.61 g/mol. Its IUPAC name is (3S,4S,5R)-5-[2-(2,5-dimethoxyphenyl)ethyl-(2-phenylacetyl)amino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide.

Molecular Properties

• Compound Name: (3S,4S,5R)-5-[2-(2,5-dimethoxyphenyl)ethyl-(2-phenylacetyl)amino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide
• PubChem CID: 6720041
• Molecular Formula: C35H39IN2O9
• Molecular Weight: 758.61 g/mol
• Exact Mass: 758.17
• IUPAC Name: (3S,4S,5R)-5-[2-(2,5-dimethoxyphenyl)ethyl-(2-phenylacetyl)amino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide
• SMILES: COc1ccc(OC)c(CCN(C(=O)Cc2ccccc2)[C@@H]2CC(C(=O)NCCO)=CC(Oc3c(I)cc(C=O)cc3OC)[C@H]2O)c1
• InChI: InChI=1S/C35H39IN2O9/c1-44-26-9-10-29(45-2)24(18-26)11-13-38(32(41)17-22-7-5-4-6-8-22)28-19-25(35(43)37-12-14-39)20-30(33(28)42)47-34-27(36)15-23(21-40)16-31(34)46-3/h4-10,15-16,18,20-21,28,30,33,39,42H,11-14,17,19H2,1-3H3,(H,37,43)/t28-,30?,33+/m1/s1
• InChIKey: GDGZSCYLTUEBIP-IDGKNORKSA-N
• XLogP: 3.36
• TPSA: 143.86 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	758.61
LogP ≤ 5	3.36
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)-5-[2-(2,5-dimethoxyphenyl)ethyl-(2-phenylacetyl)amino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide?

The IUPAC name of (3S,4S,5R)-5-[2-(2,5-dimethoxyphenyl)ethyl-(2-phenylacetyl)amino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide (CID 6720041) is (3S,4S,5R)-5-[2-(2,5-dimethoxyphenyl)ethyl-(2-phenylacetyl)amino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide.

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

The canonical SMILES for (3S,4S,5R)-5-[2-(2,5-dimethoxyphenyl)ethyl-(2-phenylacetyl)amino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide is COc1ccc(OC)c(CCN(C(=O)Cc2ccccc2)[C@@H]2CC(C(=O)NCCO)=CC(Oc3c(I)cc(C=O)cc3OC)[C@H]2O)c1.

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

The InChIKey is GDGZSCYLTUEBIP-IDGKNORKSA-N. The full InChI is InChI=1S/C35H39IN2O9/c1-44-26-9-10-29(45-2)24(18-26)11-13-38(32(41)17-22-7-5-4-6-8-22)28-19-25(35(43)37-12-14-39)20-30(33(28)42)47-34-27(36)15-23(21-40)16-31(34)46-3/h4-10,15-16,18,20-21,28,30,33,39,42H,11-14,17,19H2,1-3H3,(H,37,43)/t28-,30?,33+/m1/s1.

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

(3S,4S,5R)-5-[2-(2,5-dimethoxyphenyl)ethyl-(2-phenylacetyl)amino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide has a molecular weight of 758.61 g/mol, XLogP of 3.36, 15 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4S,5R)-5-[2-(2,5-dimethoxyphenyl)ethyl-(2-phenylacetyl)amino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide is sourced from PubChem (CID 6720041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).