(3S,4S,5R)-5-[acetyl(3-methylbutyl)amino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide

C24H33IN2O7 — CID 6719234

About (3S,4S,5R)-5-[acetyl(3-methylbutyl)amino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide

(3S,4S,5R)-5-[acetyl(3-methylbutyl)amino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide (PubChem CID 6719234) has the molecular formula C24H33IN2O7 and a molecular weight of 588.44 g/mol. Its IUPAC name is (3S,4S,5R)-5-[acetyl(3-methylbutyl)amino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide.

Molecular Properties

• Compound Name: (3S,4S,5R)-5-[acetyl(3-methylbutyl)amino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide
• PubChem CID: 6719234
• Molecular Formula: C24H33IN2O7
• Molecular Weight: 588.44 g/mol
• Exact Mass: 588.13
• IUPAC Name: (3S,4S,5R)-5-[acetyl(3-methylbutyl)amino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide
• SMILES: COc1cc(C=O)cc(I)c1O[C@H]1C=C(C(=O)NCCO)C[C@@H](N(CCC(C)C)C(C)=O)[C@@H]1O
• InChI: InChI=1S/C24H33IN2O7/c1-14(2)5-7-27(15(3)30)19-11-17(24(32)26-6-8-28)12-20(22(19)31)34-23-18(25)9-16(13-29)10-21(23)33-4/h9-10,12-14,19-20,22,28,31H,5-8,11H2,1-4H3,(H,26,32)/t19-,20+,22+/m1/s1
• InChIKey: BPCLRBVXAGKAJW-URVUXULASA-N
• XLogP: 1.92
• TPSA: 125.40 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	588.44
LogP ≤ 5	1.92
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S,4S,5R)-5-[acetyl(3-methylbutyl)amino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide?

The IUPAC name of (3S,4S,5R)-5-[acetyl(3-methylbutyl)amino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide (CID 6719234) is (3S,4S,5R)-5-[acetyl(3-methylbutyl)amino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide.

What is the SMILES notation for (3S,4S,5R)-5-[acetyl(3-methylbutyl)amino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide?

The canonical SMILES for (3S,4S,5R)-5-[acetyl(3-methylbutyl)amino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide is COc1cc(C=O)cc(I)c1O[C@H]1C=C(C(=O)NCCO)C[C@@H](N(CCC(C)C)C(C)=O)[C@@H]1O.

What is the InChIKey of (3S,4S,5R)-5-[acetyl(3-methylbutyl)amino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide?

The InChIKey is BPCLRBVXAGKAJW-URVUXULASA-N. The full InChI is InChI=1S/C24H33IN2O7/c1-14(2)5-7-27(15(3)30)19-11-17(24(32)26-6-8-28)12-20(22(19)31)34-23-18(25)9-16(13-29)10-21(23)33-4/h9-10,12-14,19-20,22,28,31H,5-8,11H2,1-4H3,(H,26,32)/t19-,20+,22+/m1/s1.

What are the key properties of (3S,4S,5R)-5-[acetyl(3-methylbutyl)amino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide?

(3S,4S,5R)-5-[acetyl(3-methylbutyl)amino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide has a molecular weight of 588.44 g/mol, XLogP of 1.92, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4S,5R)-5-[acetyl(3-methylbutyl)amino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide is sourced from PubChem (CID 6719234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).