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

C22H31IN2O5 — CID 6717446

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

(3S,4S,5R)-5-[acetyl(3-methylbutyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide (PubChem CID 6717446) has the molecular formula C22H31IN2O5 and a molecular weight of 530.40 g/mol. Its IUPAC name is (3S,4S,5R)-5-[acetyl(3-methylbutyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide.

Molecular Properties

• Compound Name: (3S,4S,5R)-5-[acetyl(3-methylbutyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide
• PubChem CID: 6717446
• Molecular Formula: C22H31IN2O5
• Molecular Weight: 530.40 g/mol
• Exact Mass: 530.13
• IUPAC Name: (3S,4S,5R)-5-[acetyl(3-methylbutyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide
• SMILES: CC(=O)N(CCC(C)C)[C@@H]1CC(C(=O)NCCO)=C[C@H](Oc2ccccc2I)[C@H]1O
• InChI: InChI=1S/C22H31IN2O5/c1-14(2)8-10-25(15(3)27)18-12-16(22(29)24-9-11-26)13-20(21(18)28)30-19-7-5-4-6-17(19)23/h4-7,13-14,18,20-21,26,28H,8-12H2,1-3H3,(H,24,29)/t18-,20+,21+/m1/s1
• InChIKey: SHSYRLDEVSJUOA-GIVPXCGWSA-N
• XLogP: 2.10
• TPSA: 99.10 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.40
LogP ≤ 5	2.10
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-[acetyl(3-methylbutyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide?

The IUPAC name of (3S,4S,5R)-5-[acetyl(3-methylbutyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide (CID 6717446) is (3S,4S,5R)-5-[acetyl(3-methylbutyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide.

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

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

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

The InChIKey is SHSYRLDEVSJUOA-GIVPXCGWSA-N. The full InChI is InChI=1S/C22H31IN2O5/c1-14(2)8-10-25(15(3)27)18-12-16(22(29)24-9-11-26)13-20(21(18)28)30-19-7-5-4-6-17(19)23/h4-7,13-14,18,20-21,26,28H,8-12H2,1-3H3,(H,24,29)/t18-,20+,21+/m1/s1.

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

(3S,4S,5R)-5-[acetyl(3-methylbutyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide has a molecular weight of 530.40 g/mol, XLogP of 2.10, 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-[acetyl(3-methylbutyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide is sourced from PubChem (CID 6717446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).