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

C38H45IN2O9 — CID 6721406

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

N-(1-adamantylmethyl)-N-[(1R,5S,6S)-6-hydroxy-3-(2-hydroxyethylcarbamoyl)-5-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohex-3-en-1-yl]-7-methoxy-1-benzofuran-2-carboxamide (PubChem CID 6721406) has the molecular formula C38H45IN2O9 and a molecular weight of 800.69 g/mol. Its IUPAC name is N-(1-adamantylmethyl)-N-[(1R,5S,6S)-6-hydroxy-3-(2-hydroxyethylcarbamoyl)-5-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohex-3-en-1-yl]-7-methoxy-1-benzofuran-2-carboxamide.

Molecular Properties

• Compound Name: N-(1-adamantylmethyl)-N-[(1R,5S,6S)-6-hydroxy-3-(2-hydroxyethylcarbamoyl)-5-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohex-3-en-1-yl]-7-methoxy-1-benzofuran-2-carboxamide
• PubChem CID: 6721406
• Molecular Formula: C38H45IN2O9
• Molecular Weight: 800.69 g/mol
• Exact Mass: 800.22
• IUPAC Name: N-(1-adamantylmethyl)-N-[(1R,5S,6S)-6-hydroxy-3-(2-hydroxyethylcarbamoyl)-5-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohex-3-en-1-yl]-7-methoxy-1-benzofuran-2-carboxamide
• SMILES: COc1cc(CO)cc(I)c1O[C@H]1C=C(C(=O)NCCO)C[C@@H](N(CC23CC4CC(CC(C4)C2)C3)C(=O)c2cc3cccc(OC)c3o2)[C@@H]1O
• InChI: InChI=1S/C38H45IN2O9/c1-47-29-5-3-4-25-14-32(50-34(25)29)37(46)41(20-38-16-21-8-22(17-38)10-23(9-21)18-38)28-13-26(36(45)40-6-7-42)15-30(33(28)44)49-35-27(39)11-24(19-43)12-31(35)48-2/h3-5,11-12,14-15,21-23,28,30,33,42-44H,6-10,13,16-20H2,1-2H3,(H,40,45)/t21?,22?,23?,28-,30+,33+,38?/m1/s1
• InChIKey: FIIWPMBSNZJVNP-GRHNADHYSA-N
• XLogP: 4.82
• TPSA: 150.93 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	800.69
LogP ≤ 5	4.82
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-(1-adamantylmethyl)-N-[(1R,5S,6S)-6-hydroxy-3-(2-hydroxyethylcarbamoyl)-5-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohex-3-en-1-yl]-7-methoxy-1-benzofuran-2-carboxamide (CID 6721406) is N-(1-adamantylmethyl)-N-[(1R,5S,6S)-6-hydroxy-3-(2-hydroxyethylcarbamoyl)-5-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohex-3-en-1-yl]-7-methoxy-1-benzofuran-2-carboxamide.

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

The canonical SMILES for N-(1-adamantylmethyl)-N-[(1R,5S,6S)-6-hydroxy-3-(2-hydroxyethylcarbamoyl)-5-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohex-3-en-1-yl]-7-methoxy-1-benzofuran-2-carboxamide is COc1cc(CO)cc(I)c1O[C@H]1C=C(C(=O)NCCO)C[C@@H](N(CC23CC4CC(CC(C4)C2)C3)C(=O)c2cc3cccc(OC)c3o2)[C@@H]1O.

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

The InChIKey is FIIWPMBSNZJVNP-GRHNADHYSA-N. The full InChI is InChI=1S/C38H45IN2O9/c1-47-29-5-3-4-25-14-32(50-34(25)29)37(46)41(20-38-16-21-8-22(17-38)10-23(9-21)18-38)28-13-26(36(45)40-6-7-42)15-30(33(28)44)49-35-27(39)11-24(19-43)12-31(35)48-2/h3-5,11-12,14-15,21-23,28,30,33,42-44H,6-10,13,16-20H2,1-2H3,(H,40,45)/t21?,22?,23?,28-,30+,33+,38?/m1/s1.

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

N-(1-adamantylmethyl)-N-[(1R,5S,6S)-6-hydroxy-3-(2-hydroxyethylcarbamoyl)-5-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohex-3-en-1-yl]-7-methoxy-1-benzofuran-2-carboxamide has a molecular weight of 800.69 g/mol, XLogP of 4.82, 12 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1-adamantylmethyl)-N-[(1R,5S,6S)-6-hydroxy-3-(2-hydroxyethylcarbamoyl)-5-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohex-3-en-1-yl]-7-methoxy-1-benzofuran-2-carboxamide is sourced from PubChem (CID 6721406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).