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

C32H43IN2O5 — CID 6717823

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

(3S,4S,5R)-5-[1-adamantylmethyl(cyclopentanecarbonyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide (PubChem CID 6717823) has the molecular formula C32H43IN2O5 and a molecular weight of 662.61 g/mol. Its IUPAC name is (3S,4S,5R)-5-[1-adamantylmethyl(cyclopentanecarbonyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide.

Molecular Properties

• Compound Name: (3S,4S,5R)-5-[1-adamantylmethyl(cyclopentanecarbonyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide
• PubChem CID: 6717823
• Molecular Formula: C32H43IN2O5
• Molecular Weight: 662.61 g/mol
• Exact Mass: 662.22
• IUPAC Name: (3S,4S,5R)-5-[1-adamantylmethyl(cyclopentanecarbonyl)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(CC23CC4CC(CC(C4)C2)C3)C(=O)C2CCCC2)C1
• InChI: InChI=1S/C32H43IN2O5/c33-25-7-3-4-8-27(25)40-28-15-24(30(38)34-9-10-36)14-26(29(28)37)35(31(39)23-5-1-2-6-23)19-32-16-20-11-21(17-32)13-22(12-20)18-32/h3-4,7-8,15,20-23,26,28-29,36-37H,1-2,5-6,9-14,16-19H2,(H,34,38)/t20?,21?,22?,26-,28+,29+,32?/m1/s1
• InChIKey: VDSCCLYKQBKJDC-YKNCTAQBSA-N
• XLogP: 4.44
• TPSA: 99.10 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	662.61
LogP ≤ 5	4.44
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-[1-adamantylmethyl(cyclopentanecarbonyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide?

The IUPAC name of (3S,4S,5R)-5-[1-adamantylmethyl(cyclopentanecarbonyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide (CID 6717823) is (3S,4S,5R)-5-[1-adamantylmethyl(cyclopentanecarbonyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide.

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

The canonical SMILES for (3S,4S,5R)-5-[1-adamantylmethyl(cyclopentanecarbonyl)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(CC23CC4CC(CC(C4)C2)C3)C(=O)C2CCCC2)C1.

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

The InChIKey is VDSCCLYKQBKJDC-YKNCTAQBSA-N. The full InChI is InChI=1S/C32H43IN2O5/c33-25-7-3-4-8-27(25)40-28-15-24(30(38)34-9-10-36)14-26(29(28)37)35(31(39)23-5-1-2-6-23)19-32-16-20-11-21(17-32)13-22(12-20)18-32/h3-4,7-8,15,20-23,26,28-29,36-37H,1-2,5-6,9-14,16-19H2,(H,34,38)/t20?,21?,22?,26-,28+,29+,32?/m1/s1.

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

(3S,4S,5R)-5-[1-adamantylmethyl(cyclopentanecarbonyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide has a molecular weight of 662.61 g/mol, XLogP of 4.44, 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-[1-adamantylmethyl(cyclopentanecarbonyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide is sourced from PubChem (CID 6717823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).