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

C25H35IN2O6 — CID 6717517

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

(3S,4S,5R)-5-[3-ethoxypropyl(pent-4-enoyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide (PubChem CID 6717517) has the molecular formula C25H35IN2O6 and a molecular weight of 586.47 g/mol. Its IUPAC name is (3S,4S,5R)-5-[3-ethoxypropyl(pent-4-enoyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide.

Molecular Properties

• Compound Name: (3S,4S,5R)-5-[3-ethoxypropyl(pent-4-enoyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide
• PubChem CID: 6717517
• Molecular Formula: C25H35IN2O6
• Molecular Weight: 586.47 g/mol
• Exact Mass: 586.15
• IUPAC Name: (3S,4S,5R)-5-[3-ethoxypropyl(pent-4-enoyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide
• SMILES: C=CCCC(=O)N(CCCOCC)[C@@H]1CC(C(=O)NCCO)=C[C@H](Oc2ccccc2I)[C@H]1O
• InChI: InChI=1S/C25H35IN2O6/c1-3-5-11-23(30)28(13-8-15-33-4-2)20-16-18(25(32)27-12-14-29)17-22(24(20)31)34-21-10-7-6-9-19(21)26/h3,6-7,9-10,17,20,22,24,29,31H,1,4-5,8,11-16H2,2H3,(H,27,32)/t20-,22+,24+/m1/s1
• InChIKey: UTLHHLKOADJQRL-SFLYRZDNSA-N
• XLogP: 2.43
• TPSA: 108.33 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	586.47
LogP ≤ 5	2.43
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (3S,4S,5R)-5-[3-ethoxypropyl(pent-4-enoyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide (CID 6717517) is (3S,4S,5R)-5-[3-ethoxypropyl(pent-4-enoyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide.

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

The canonical SMILES for (3S,4S,5R)-5-[3-ethoxypropyl(pent-4-enoyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide is C=CCCC(=O)N(CCCOCC)[C@@H]1CC(C(=O)NCCO)=C[C@H](Oc2ccccc2I)[C@H]1O.

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

The InChIKey is UTLHHLKOADJQRL-SFLYRZDNSA-N. The full InChI is InChI=1S/C25H35IN2O6/c1-3-5-11-23(30)28(13-8-15-33-4-2)20-16-18(25(32)27-12-14-29)17-22(24(20)31)34-21-10-7-6-9-19(21)26/h3,6-7,9-10,17,20,22,24,29,31H,1,4-5,8,11-16H2,2H3,(H,27,32)/t20-,22+,24+/m1/s1.

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

(3S,4S,5R)-5-[3-ethoxypropyl(pent-4-enoyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide has a molecular weight of 586.47 g/mol, XLogP of 2.43, 14 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4S,5R)-5-[3-ethoxypropyl(pent-4-enoyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide is sourced from PubChem (CID 6717517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).