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

C31H35Cl2IN2O5 — CID 6718095

About (3S,4S,5R)-5-[[2-(2-bicyclo[2.2.1]heptanyl)acetyl]-[(2,4-dichlorophenyl)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]-[(2,4-dichlorophenyl)methyl]amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide (PubChem CID 6718095) has the molecular formula C31H35Cl2IN2O5 and a molecular weight of 713.44 g/mol. Its IUPAC name is (3S,4S,5R)-5-[[2-(2-bicyclo[2.2.1]heptanyl)acetyl]-[(2,4-dichlorophenyl)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]-[(2,4-dichlorophenyl)methyl]amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide
• PubChem CID: 6718095
• Molecular Formula: C31H35Cl2IN2O5
• Molecular Weight: 713.44 g/mol
• Exact Mass: 712.10
• IUPAC Name: (3S,4S,5R)-5-[[2-(2-bicyclo[2.2.1]heptanyl)acetyl]-[(2,4-dichlorophenyl)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(Cc2ccc(Cl)cc2Cl)C(=O)CC2CC3CCC2C3)C1
• InChI: InChI=1S/C31H35Cl2IN2O5/c32-23-8-7-20(24(33)16-23)17-36(29(38)15-21-12-18-5-6-19(21)11-18)26-13-22(31(40)35-9-10-37)14-28(30(26)39)41-27-4-2-1-3-25(27)34/h1-4,7-8,14,16,18-19,21,26,28,30,37,39H,5-6,9-13,15,17H2,(H,35,40)/t18?,19?,21?,26-,28+,30+/m1/s1
• InChIKey: IBIXBJFYDJDGPC-YTNOIGNDSA-N
• XLogP: 5.37
• TPSA: 99.10 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	713.44
LogP ≤ 5	5.37
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]-[(2,4-dichlorophenyl)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]-[(2,4-dichlorophenyl)methyl]amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide (CID 6718095) is (3S,4S,5R)-5-[[2-(2-bicyclo[2.2.1]heptanyl)acetyl]-[(2,4-dichlorophenyl)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]-[(2,4-dichlorophenyl)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]-[(2,4-dichlorophenyl)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(Cc2ccc(Cl)cc2Cl)C(=O)CC2CC3CCC2C3)C1.

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

The InChIKey is IBIXBJFYDJDGPC-YTNOIGNDSA-N. The full InChI is InChI=1S/C31H35Cl2IN2O5/c32-23-8-7-20(24(33)16-23)17-36(29(38)15-21-12-18-5-6-19(21)11-18)26-13-22(31(40)35-9-10-37)14-28(30(26)39)41-27-4-2-1-3-25(27)34/h1-4,7-8,14,16,18-19,21,26,28,30,37,39H,5-6,9-13,15,17H2,(H,35,40)/t18?,19?,21?,26-,28+,30+/m1/s1.

What are the key properties of (3S,4S,5R)-5-[[2-(2-bicyclo[2.2.1]heptanyl)acetyl]-[(2,4-dichlorophenyl)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]-[(2,4-dichlorophenyl)methyl]amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide has a molecular weight of 713.44 g/mol, XLogP of 5.37, 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]-[(2,4-dichlorophenyl)methyl]amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide is sourced from PubChem (CID 6718095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).