N-[(1R,5S,6S)-5-(4-formyl-2-iodo-6-methoxyphenoxy)-6-hydroxy-3-(2-hydroxyethylcarbamoyl)cyclohex-3-en-1-yl]-7-methoxy-N-(3-methylbutyl)-1-benzofuran-2-carboxamide

C32H37IN2O9 — CID 6719259

About N-[(1R,5S,6S)-5-(4-formyl-2-iodo-6-methoxyphenoxy)-6-hydroxy-3-(2-hydroxyethylcarbamoyl)cyclohex-3-en-1-yl]-7-methoxy-N-(3-methylbutyl)-1-benzofuran-2-carboxamide

N-[(1R,5S,6S)-5-(4-formyl-2-iodo-6-methoxyphenoxy)-6-hydroxy-3-(2-hydroxyethylcarbamoyl)cyclohex-3-en-1-yl]-7-methoxy-N-(3-methylbutyl)-1-benzofuran-2-carboxamide (PubChem CID 6719259) has the molecular formula C32H37IN2O9 and a molecular weight of 720.56 g/mol. Its IUPAC name is N-[(1R,5S,6S)-5-(4-formyl-2-iodo-6-methoxyphenoxy)-6-hydroxy-3-(2-hydroxyethylcarbamoyl)cyclohex-3-en-1-yl]-7-methoxy-N-(3-methylbutyl)-1-benzofuran-2-carboxamide.

Molecular Properties

• Compound Name: N-[(1R,5S,6S)-5-(4-formyl-2-iodo-6-methoxyphenoxy)-6-hydroxy-3-(2-hydroxyethylcarbamoyl)cyclohex-3-en-1-yl]-7-methoxy-N-(3-methylbutyl)-1-benzofuran-2-carboxamide
• PubChem CID: 6719259
• Molecular Formula: C32H37IN2O9
• Molecular Weight: 720.56 g/mol
• Exact Mass: 720.15
• IUPAC Name: N-[(1R,5S,6S)-5-(4-formyl-2-iodo-6-methoxyphenoxy)-6-hydroxy-3-(2-hydroxyethylcarbamoyl)cyclohex-3-en-1-yl]-7-methoxy-N-(3-methylbutyl)-1-benzofuran-2-carboxamide
• SMILES: COc1cc(C=O)cc(I)c1O[C@H]1C=C(C(=O)NCCO)C[C@@H](N(CCC(C)C)C(=O)c2cc3cccc(OC)c3o2)[C@@H]1O
• InChI: InChI=1S/C32H37IN2O9/c1-18(2)8-10-35(32(40)27-15-20-6-5-7-24(41-3)29(20)44-27)23-14-21(31(39)34-9-11-36)16-25(28(23)38)43-30-22(33)12-19(17-37)13-26(30)42-4/h5-7,12-13,15-18,23,25,28,36,38H,8-11,14H2,1-4H3,(H,34,39)/t23-,25+,28+/m1/s1
• InChIKey: UMGSXJYDSPVZBU-CRRLPVGBSA-N
• XLogP: 3.97
• TPSA: 147.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	720.56
LogP ≤ 5	3.97
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

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 N-[(1R,5S,6S)-5-(4-formyl-2-iodo-6-methoxyphenoxy)-6-hydroxy-3-(2-hydroxyethylcarbamoyl)cyclohex-3-en-1-yl]-7-methoxy-N-(3-methylbutyl)-1-benzofuran-2-carboxamide?

The IUPAC name of N-[(1R,5S,6S)-5-(4-formyl-2-iodo-6-methoxyphenoxy)-6-hydroxy-3-(2-hydroxyethylcarbamoyl)cyclohex-3-en-1-yl]-7-methoxy-N-(3-methylbutyl)-1-benzofuran-2-carboxamide (CID 6719259) is N-[(1R,5S,6S)-5-(4-formyl-2-iodo-6-methoxyphenoxy)-6-hydroxy-3-(2-hydroxyethylcarbamoyl)cyclohex-3-en-1-yl]-7-methoxy-N-(3-methylbutyl)-1-benzofuran-2-carboxamide.

What is the SMILES notation for N-[(1R,5S,6S)-5-(4-formyl-2-iodo-6-methoxyphenoxy)-6-hydroxy-3-(2-hydroxyethylcarbamoyl)cyclohex-3-en-1-yl]-7-methoxy-N-(3-methylbutyl)-1-benzofuran-2-carboxamide?

The canonical SMILES for N-[(1R,5S,6S)-5-(4-formyl-2-iodo-6-methoxyphenoxy)-6-hydroxy-3-(2-hydroxyethylcarbamoyl)cyclohex-3-en-1-yl]-7-methoxy-N-(3-methylbutyl)-1-benzofuran-2-carboxamide is COc1cc(C=O)cc(I)c1O[C@H]1C=C(C(=O)NCCO)C[C@@H](N(CCC(C)C)C(=O)c2cc3cccc(OC)c3o2)[C@@H]1O.

What is the InChIKey of N-[(1R,5S,6S)-5-(4-formyl-2-iodo-6-methoxyphenoxy)-6-hydroxy-3-(2-hydroxyethylcarbamoyl)cyclohex-3-en-1-yl]-7-methoxy-N-(3-methylbutyl)-1-benzofuran-2-carboxamide?

The InChIKey is UMGSXJYDSPVZBU-CRRLPVGBSA-N. The full InChI is InChI=1S/C32H37IN2O9/c1-18(2)8-10-35(32(40)27-15-20-6-5-7-24(41-3)29(20)44-27)23-14-21(31(39)34-9-11-36)16-25(28(23)38)43-30-22(33)12-19(17-37)13-26(30)42-4/h5-7,12-13,15-18,23,25,28,36,38H,8-11,14H2,1-4H3,(H,34,39)/t23-,25+,28+/m1/s1.

What are the key properties of N-[(1R,5S,6S)-5-(4-formyl-2-iodo-6-methoxyphenoxy)-6-hydroxy-3-(2-hydroxyethylcarbamoyl)cyclohex-3-en-1-yl]-7-methoxy-N-(3-methylbutyl)-1-benzofuran-2-carboxamide?

N-[(1R,5S,6S)-5-(4-formyl-2-iodo-6-methoxyphenoxy)-6-hydroxy-3-(2-hydroxyethylcarbamoyl)cyclohex-3-en-1-yl]-7-methoxy-N-(3-methylbutyl)-1-benzofuran-2-carboxamide has a molecular weight of 720.56 g/mol, XLogP of 3.97, 13 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R,5S,6S)-5-(4-formyl-2-iodo-6-methoxyphenoxy)-6-hydroxy-3-(2-hydroxyethylcarbamoyl)cyclohex-3-en-1-yl]-7-methoxy-N-(3-methylbutyl)-1-benzofuran-2-carboxamide is sourced from PubChem (CID 6719259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).