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

C28H32FIN2O5 — CID 6717943

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

(3S,4S,5R)-5-[cyclopentanecarbonyl-[(2-fluorophenyl)methyl]amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide (PubChem CID 6717943) has the molecular formula C28H32FIN2O5 and a molecular weight of 622.48 g/mol. Its IUPAC name is (3S,4S,5R)-5-[cyclopentanecarbonyl-[(2-fluorophenyl)methyl]amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide.

Molecular Properties

• Compound Name: (3S,4S,5R)-5-[cyclopentanecarbonyl-[(2-fluorophenyl)methyl]amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide
• PubChem CID: 6717943
• Molecular Formula: C28H32FIN2O5
• Molecular Weight: 622.48 g/mol
• Exact Mass: 622.13
• IUPAC Name: (3S,4S,5R)-5-[cyclopentanecarbonyl-[(2-fluorophenyl)methyl]amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide
• SMILES: O=C(NCCO)C1=C[C@H](Oc2ccccc2I)[C@@H](O)[C@H](N(Cc2ccccc2F)C(=O)C2CCCC2)C1
• InChI: InChI=1S/C28H32FIN2O5/c29-21-10-4-3-9-19(21)17-32(28(36)18-7-1-2-8-18)23-15-20(27(35)31-13-14-33)16-25(26(23)34)37-24-12-6-5-11-22(24)30/h3-6,9-12,16,18,23,25-26,33-34H,1-2,7-8,13-15,17H2,(H,31,35)/t23-,25+,26+/m1/s1
• InChIKey: LGPUYTPEWAZCEE-AFESJLNVSA-N
• XLogP: 3.56
• TPSA: 99.10 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	622.48
LogP ≤ 5	3.56
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (3S,4S,5R)-5-[cyclopentanecarbonyl-[(2-fluorophenyl)methyl]amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide (CID 6717943) is (3S,4S,5R)-5-[cyclopentanecarbonyl-[(2-fluorophenyl)methyl]amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide.

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

The canonical SMILES for (3S,4S,5R)-5-[cyclopentanecarbonyl-[(2-fluorophenyl)methyl]amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide is O=C(NCCO)C1=C[C@H](Oc2ccccc2I)[C@@H](O)[C@H](N(Cc2ccccc2F)C(=O)C2CCCC2)C1.

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

The InChIKey is LGPUYTPEWAZCEE-AFESJLNVSA-N. The full InChI is InChI=1S/C28H32FIN2O5/c29-21-10-4-3-9-19(21)17-32(28(36)18-7-1-2-8-18)23-15-20(27(35)31-13-14-33)16-25(26(23)34)37-24-12-6-5-11-22(24)30/h3-6,9-12,16,18,23,25-26,33-34H,1-2,7-8,13-15,17H2,(H,31,35)/t23-,25+,26+/m1/s1.

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

(3S,4S,5R)-5-[cyclopentanecarbonyl-[(2-fluorophenyl)methyl]amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide has a molecular weight of 622.48 g/mol, XLogP of 3.56, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4S,5R)-5-[cyclopentanecarbonyl-[(2-fluorophenyl)methyl]amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide is sourced from PubChem (CID 6717943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).