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

C27H30FIN2O8 — CID 6719752

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

(3S,4S,5R)-5-[(4-fluorophenyl)methyl-(2-methoxyacetyl)amino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide (PubChem CID 6719752) has the molecular formula C27H30FIN2O8 and a molecular weight of 656.45 g/mol. Its IUPAC name is (3S,4S,5R)-5-[(4-fluorophenyl)methyl-(2-methoxyacetyl)amino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide.

Molecular Properties

• Compound Name: (3S,4S,5R)-5-[(4-fluorophenyl)methyl-(2-methoxyacetyl)amino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide
• PubChem CID: 6719752
• Molecular Formula: C27H30FIN2O8
• Molecular Weight: 656.45 g/mol
• Exact Mass: 656.10
• IUPAC Name: (3S,4S,5R)-5-[(4-fluorophenyl)methyl-(2-methoxyacetyl)amino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide
• SMILES: COCC(=O)N(Cc1ccc(F)cc1)[C@@H]1CC(C(=O)NCCO)=C[C@H](Oc2c(I)cc(C=O)cc2OC)[C@H]1O
• InChI: InChI=1S/C27H30FIN2O8/c1-37-15-24(34)31(13-16-3-5-19(28)6-4-16)21-11-18(27(36)30-7-8-32)12-22(25(21)35)39-26-20(29)9-17(14-33)10-23(26)38-2/h3-6,9-10,12,14,21-22,25,32,35H,7-8,11,13,15H2,1-2H3,(H,30,36)/t21-,22+,25+/m1/s1
• InChIKey: ZOLARIRNEHYRKV-SLSDLSHTSA-N
• XLogP: 1.84
• TPSA: 134.63 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	656.45
LogP ≤ 5	1.84
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'}

Frequently Asked Questions

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

The IUPAC name of (3S,4S,5R)-5-[(4-fluorophenyl)methyl-(2-methoxyacetyl)amino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide (CID 6719752) is (3S,4S,5R)-5-[(4-fluorophenyl)methyl-(2-methoxyacetyl)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-[(4-fluorophenyl)methyl-(2-methoxyacetyl)amino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide?

The canonical SMILES for (3S,4S,5R)-5-[(4-fluorophenyl)methyl-(2-methoxyacetyl)amino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide is COCC(=O)N(Cc1ccc(F)cc1)[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)-5-[(4-fluorophenyl)methyl-(2-methoxyacetyl)amino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide?

The InChIKey is ZOLARIRNEHYRKV-SLSDLSHTSA-N. The full InChI is InChI=1S/C27H30FIN2O8/c1-37-15-24(34)31(13-16-3-5-19(28)6-4-16)21-11-18(27(36)30-7-8-32)12-22(25(21)35)39-26-20(29)9-17(14-33)10-23(26)38-2/h3-6,9-10,12,14,21-22,25,32,35H,7-8,11,13,15H2,1-2H3,(H,30,36)/t21-,22+,25+/m1/s1.

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

(3S,4S,5R)-5-[(4-fluorophenyl)methyl-(2-methoxyacetyl)amino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide has a molecular weight of 656.45 g/mol, XLogP of 1.84, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4S,5R)-5-[(4-fluorophenyl)methyl-(2-methoxyacetyl)amino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide is sourced from PubChem (CID 6719752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).