(3S,4S,5R)-5-[[2-(2-bicyclo[2.2.1]heptanyl)acetyl]-[(2-fluorophenyl)methyl]amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide

C31H36FIN2O5 — CID 6717945

About (3S,4S,5R)-5-[[2-(2-bicyclo[2.2.1]heptanyl)acetyl]-[(2-fluorophenyl)methyl]amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide

(3S,4S,5R)-5-[[2-(2-bicyclo[2.2.1]heptanyl)acetyl]-[(2-fluorophenyl)methyl]amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide (PubChem CID 6717945) has the molecular formula C31H36FIN2O5 and a molecular weight of 662.54 g/mol. Its IUPAC name is (3S,4S,5R)-5-[[2-(2-bicyclo[2.2.1]heptanyl)acetyl]-[(2-fluorophenyl)methyl]amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide.

Molecular Properties

• Compound Name: (3S,4S,5R)-5-[[2-(2-bicyclo[2.2.1]heptanyl)acetyl]-[(2-fluorophenyl)methyl]amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide
• PubChem CID: 6717945
• Molecular Formula: C31H36FIN2O5
• Molecular Weight: 662.54 g/mol
• Exact Mass: 662.17
• IUPAC Name: (3S,4S,5R)-5-[[2-(2-bicyclo[2.2.1]heptanyl)acetyl]-[(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)CC2CC3CCC2C3)C1
• InChI: InChI=1S/C31H36FIN2O5/c32-24-6-2-1-5-21(24)18-35(29(37)17-22-14-19-9-10-20(22)13-19)26-15-23(31(39)34-11-12-36)16-28(30(26)38)40-27-8-4-3-7-25(27)33/h1-8,16,19-20,22,26,28,30,36,38H,9-15,17-18H2,(H,34,39)/t19?,20?,22?,26-,28+,30+/m1/s1
• InChIKey: JDRWCYQIAWWFBL-KCVSPWCASA-N
• XLogP: 4.20
• TPSA: 99.10 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	662.54
LogP ≤ 5	4.20
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-[[2-(2-bicyclo[2.2.1]heptanyl)acetyl]-[(2-fluorophenyl)methyl]amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide?

The IUPAC name of (3S,4S,5R)-5-[[2-(2-bicyclo[2.2.1]heptanyl)acetyl]-[(2-fluorophenyl)methyl]amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide (CID 6717945) is (3S,4S,5R)-5-[[2-(2-bicyclo[2.2.1]heptanyl)acetyl]-[(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-[[2-(2-bicyclo[2.2.1]heptanyl)acetyl]-[(2-fluorophenyl)methyl]amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide?

The canonical SMILES for (3S,4S,5R)-5-[[2-(2-bicyclo[2.2.1]heptanyl)acetyl]-[(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)CC2CC3CCC2C3)C1.

What is the InChIKey of (3S,4S,5R)-5-[[2-(2-bicyclo[2.2.1]heptanyl)acetyl]-[(2-fluorophenyl)methyl]amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide?

The InChIKey is JDRWCYQIAWWFBL-KCVSPWCASA-N. The full InChI is InChI=1S/C31H36FIN2O5/c32-24-6-2-1-5-21(24)18-35(29(37)17-22-14-19-9-10-20(22)13-19)26-15-23(31(39)34-11-12-36)16-28(30(26)38)40-27-8-4-3-7-25(27)33/h1-8,16,19-20,22,26,28,30,36,38H,9-15,17-18H2,(H,34,39)/t19?,20?,22?,26-,28+,30+/m1/s1.

What are the key properties of (3S,4S,5R)-5-[[2-(2-bicyclo[2.2.1]heptanyl)acetyl]-[(2-fluorophenyl)methyl]amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide?

(3S,4S,5R)-5-[[2-(2-bicyclo[2.2.1]heptanyl)acetyl]-[(2-fluorophenyl)methyl]amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide has a molecular weight of 662.54 g/mol, XLogP of 4.20, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4S,5R)-5-[[2-(2-bicyclo[2.2.1]heptanyl)acetyl]-[(2-fluorophenyl)methyl]amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide is sourced from PubChem (CID 6717945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).