(3S,4S,5R)-5-[(2-ethoxyacetyl)-[2-(3-fluorophenyl)ethyl]amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide

C27H32FIN2O6 — CID 6718203

About (3S,4S,5R)-5-[(2-ethoxyacetyl)-[2-(3-fluorophenyl)ethyl]amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide

(3S,4S,5R)-5-[(2-ethoxyacetyl)-[2-(3-fluorophenyl)ethyl]amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide (PubChem CID 6718203) has the molecular formula C27H32FIN2O6 and a molecular weight of 626.46 g/mol. Its IUPAC name is (3S,4S,5R)-5-[(2-ethoxyacetyl)-[2-(3-fluorophenyl)ethyl]amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide.

Molecular Properties

• Compound Name: (3S,4S,5R)-5-[(2-ethoxyacetyl)-[2-(3-fluorophenyl)ethyl]amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide
• PubChem CID: 6718203
• Molecular Formula: C27H32FIN2O6
• Molecular Weight: 626.46 g/mol
• Exact Mass: 626.13
• IUPAC Name: (3S,4S,5R)-5-[(2-ethoxyacetyl)-[2-(3-fluorophenyl)ethyl]amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide
• SMILES: CCOCC(=O)N(CCc1cccc(F)c1)[C@@H]1CC(C(=O)NCCO)=C[C@H](Oc2ccccc2I)[C@H]1O
• InChI: InChI=1S/C27H32FIN2O6/c1-2-36-17-25(33)31(12-10-18-6-5-7-20(28)14-18)22-15-19(27(35)30-11-13-32)16-24(26(22)34)37-23-9-4-3-8-21(23)29/h3-9,14,16,22,24,26,32,34H,2,10-13,15,17H2,1H3,(H,30,35)/t22-,24+,26+/m1/s1
• InChIKey: HNRXQANCVDRFMX-CWDLOFLHSA-N
• XLogP: 2.45
• TPSA: 108.33 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	626.46
LogP ≤ 5	2.45
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S,4S,5R)-5-[(2-ethoxyacetyl)-[2-(3-fluorophenyl)ethyl]amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide?

The IUPAC name of (3S,4S,5R)-5-[(2-ethoxyacetyl)-[2-(3-fluorophenyl)ethyl]amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide (CID 6718203) is (3S,4S,5R)-5-[(2-ethoxyacetyl)-[2-(3-fluorophenyl)ethyl]amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide.

What is the SMILES notation for (3S,4S,5R)-5-[(2-ethoxyacetyl)-[2-(3-fluorophenyl)ethyl]amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide?

The canonical SMILES for (3S,4S,5R)-5-[(2-ethoxyacetyl)-[2-(3-fluorophenyl)ethyl]amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide is CCOCC(=O)N(CCc1cccc(F)c1)[C@@H]1CC(C(=O)NCCO)=C[C@H](Oc2ccccc2I)[C@H]1O.

What is the InChIKey of (3S,4S,5R)-5-[(2-ethoxyacetyl)-[2-(3-fluorophenyl)ethyl]amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide?

The InChIKey is HNRXQANCVDRFMX-CWDLOFLHSA-N. The full InChI is InChI=1S/C27H32FIN2O6/c1-2-36-17-25(33)31(12-10-18-6-5-7-20(28)14-18)22-15-19(27(35)30-11-13-32)16-24(26(22)34)37-23-9-4-3-8-21(23)29/h3-9,14,16,22,24,26,32,34H,2,10-13,15,17H2,1H3,(H,30,35)/t22-,24+,26+/m1/s1.

What are the key properties of (3S,4S,5R)-5-[(2-ethoxyacetyl)-[2-(3-fluorophenyl)ethyl]amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide?

(3S,4S,5R)-5-[(2-ethoxyacetyl)-[2-(3-fluorophenyl)ethyl]amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide has a molecular weight of 626.46 g/mol, XLogP of 2.45, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4S,5R)-5-[(2-ethoxyacetyl)-[2-(3-fluorophenyl)ethyl]amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide is sourced from PubChem (CID 6718203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).