(3S,4S,5R)-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)-5-[2-(2-methoxyphenyl)ethyl-[2-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxyacetyl]amino]cyclohexene-1-carboxamide

C36H49IN2O7 — CID 6718186

About (3S,4S,5R)-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)-5-[2-(2-methoxyphenyl)ethyl-[2-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxyacetyl]amino]cyclohexene-1-carboxamide

(3S,4S,5R)-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)-5-[2-(2-methoxyphenyl)ethyl-[2-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxyacetyl]amino]cyclohexene-1-carboxamide (PubChem CID 6718186) has the molecular formula C36H49IN2O7 and a molecular weight of 748.70 g/mol. Its IUPAC name is (3S,4S,5R)-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)-5-[2-(2-methoxyphenyl)ethyl-[2-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxyacetyl]amino]cyclohexene-1-carboxamide.

Molecular Properties

• Compound Name: (3S,4S,5R)-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)-5-[2-(2-methoxyphenyl)ethyl-[2-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxyacetyl]amino]cyclohexene-1-carboxamide
• PubChem CID: 6718186
• Molecular Formula: C36H49IN2O7
• Molecular Weight: 748.70 g/mol
• Exact Mass: 748.26
• IUPAC Name: (3S,4S,5R)-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)-5-[2-(2-methoxyphenyl)ethyl-[2-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxyacetyl]amino]cyclohexene-1-carboxamide
• SMILES: COc1ccccc1CCN(C(=O)CO[C@H]1C[C@@H](C)CC[C@@H]1C(C)C)[C@@H]1CC(C(=O)NCCO)=C[C@H](Oc2ccccc2I)[C@H]1O
• InChI: InChI=1S/C36H49IN2O7/c1-23(2)27-14-13-24(3)19-32(27)45-22-34(41)39(17-15-25-9-5-7-11-30(25)44-4)29-20-26(36(43)38-16-18-40)21-33(35(29)42)46-31-12-8-6-10-28(31)37/h5-12,21,23-24,27,29,32-33,35,40,42H,13-20,22H2,1-4H3,(H,38,43)/t24-,27+,29+,32-,33-,35-/m0/s1
• InChIKey: DORQSLVTZGNDRH-PSQXEXFHSA-N
• XLogP: 4.76
• TPSA: 117.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	748.70
LogP ≤ 5	4.76
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (3S,4S,5R)-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)-5-[2-(2-methoxyphenyl)ethyl-[2-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxyacetyl]amino]cyclohexene-1-carboxamide (CID 6718186) is (3S,4S,5R)-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)-5-[2-(2-methoxyphenyl)ethyl-[2-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxyacetyl]amino]cyclohexene-1-carboxamide.

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

The canonical SMILES for (3S,4S,5R)-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)-5-[2-(2-methoxyphenyl)ethyl-[2-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxyacetyl]amino]cyclohexene-1-carboxamide is COc1ccccc1CCN(C(=O)CO[C@H]1C[C@@H](C)CC[C@@H]1C(C)C)[C@@H]1CC(C(=O)NCCO)=C[C@H](Oc2ccccc2I)[C@H]1O.

What is the InChIKey of (3S,4S,5R)-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)-5-[2-(2-methoxyphenyl)ethyl-[2-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxyacetyl]amino]cyclohexene-1-carboxamide?

The InChIKey is DORQSLVTZGNDRH-PSQXEXFHSA-N. The full InChI is InChI=1S/C36H49IN2O7/c1-23(2)27-14-13-24(3)19-32(27)45-22-34(41)39(17-15-25-9-5-7-11-30(25)44-4)29-20-26(36(43)38-16-18-40)21-33(35(29)42)46-31-12-8-6-10-28(31)37/h5-12,21,23-24,27,29,32-33,35,40,42H,13-20,22H2,1-4H3,(H,38,43)/t24-,27+,29+,32-,33-,35-/m0/s1.

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

(3S,4S,5R)-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)-5-[2-(2-methoxyphenyl)ethyl-[2-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxyacetyl]amino]cyclohexene-1-carboxamide has a molecular weight of 748.70 g/mol, XLogP of 4.76, 14 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4S,5R)-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)-5-[2-(2-methoxyphenyl)ethyl-[2-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxyacetyl]amino]cyclohexene-1-carboxamide is sourced from PubChem (CID 6718186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).