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

C32H37IN2O10 — CID 6721256

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

N-[(1R,5S,6S)-6-hydroxy-3-(2-hydroxyethylcarbamoyl)-5-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohex-3-en-1-yl]-7-methoxy-N-[[(2R)-oxolan-2-yl]methyl]-1-benzofuran-2-carboxamide (PubChem CID 6721256) has the molecular formula C32H37IN2O10 and a molecular weight of 736.56 g/mol. Its IUPAC name is N-[(1R,5S,6S)-6-hydroxy-3-(2-hydroxyethylcarbamoyl)-5-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohex-3-en-1-yl]-7-methoxy-N-[[(2R)-oxolan-2-yl]methyl]-1-benzofuran-2-carboxamide.

Molecular Properties

• Compound Name: N-[(1R,5S,6S)-6-hydroxy-3-(2-hydroxyethylcarbamoyl)-5-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohex-3-en-1-yl]-7-methoxy-N-[[(2R)-oxolan-2-yl]methyl]-1-benzofuran-2-carboxamide
• PubChem CID: 6721256
• Molecular Formula: C32H37IN2O10
• Molecular Weight: 736.56 g/mol
• Exact Mass: 736.15
• IUPAC Name: N-[(1R,5S,6S)-6-hydroxy-3-(2-hydroxyethylcarbamoyl)-5-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohex-3-en-1-yl]-7-methoxy-N-[[(2R)-oxolan-2-yl]methyl]-1-benzofuran-2-carboxamide
• SMILES: COc1cc(CO)cc(I)c1O[C@H]1C=C(C(=O)NCCO)C[C@@H](N(C[C@H]2CCCO2)C(=O)c2cc3cccc(OC)c3o2)[C@@H]1O
• InChI: InChI=1S/C32H37IN2O10/c1-41-24-7-3-5-19-14-27(45-29(19)24)32(40)35(16-21-6-4-10-43-21)23-13-20(31(39)34-8-9-36)15-25(28(23)38)44-30-22(33)11-18(17-37)12-26(30)42-2/h3,5,7,11-12,14-15,21,23,25,28,36-38H,4,6,8-10,13,16-17H2,1-2H3,(H,34,39)/t21-,23-,25+,28+/m1/s1
• InChIKey: INMIBNBZPVEKPE-NDZQKZDNSA-N
• XLogP: 2.78
• TPSA: 160.16 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	736.56
LogP ≤ 5	2.78
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[(1R,5S,6S)-6-hydroxy-3-(2-hydroxyethylcarbamoyl)-5-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohex-3-en-1-yl]-7-methoxy-N-[[(2R)-oxolan-2-yl]methyl]-1-benzofuran-2-carboxamide (CID 6721256) is N-[(1R,5S,6S)-6-hydroxy-3-(2-hydroxyethylcarbamoyl)-5-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohex-3-en-1-yl]-7-methoxy-N-[[(2R)-oxolan-2-yl]methyl]-1-benzofuran-2-carboxamide.

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

The canonical SMILES for N-[(1R,5S,6S)-6-hydroxy-3-(2-hydroxyethylcarbamoyl)-5-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohex-3-en-1-yl]-7-methoxy-N-[[(2R)-oxolan-2-yl]methyl]-1-benzofuran-2-carboxamide is COc1cc(CO)cc(I)c1O[C@H]1C=C(C(=O)NCCO)C[C@@H](N(C[C@H]2CCCO2)C(=O)c2cc3cccc(OC)c3o2)[C@@H]1O.

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

The InChIKey is INMIBNBZPVEKPE-NDZQKZDNSA-N. The full InChI is InChI=1S/C32H37IN2O10/c1-41-24-7-3-5-19-14-27(45-29(19)24)32(40)35(16-21-6-4-10-43-21)23-13-20(31(39)34-8-9-36)15-25(28(23)38)44-30-22(33)11-18(17-37)12-26(30)42-2/h3,5,7,11-12,14-15,21,23,25,28,36-38H,4,6,8-10,13,16-17H2,1-2H3,(H,34,39)/t21-,23-,25+,28+/m1/s1.

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

N-[(1R,5S,6S)-6-hydroxy-3-(2-hydroxyethylcarbamoyl)-5-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohex-3-en-1-yl]-7-methoxy-N-[[(2R)-oxolan-2-yl]methyl]-1-benzofuran-2-carboxamide has a molecular weight of 736.56 g/mol, XLogP of 2.78, 12 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R,5S,6S)-6-hydroxy-3-(2-hydroxyethylcarbamoyl)-5-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohex-3-en-1-yl]-7-methoxy-N-[[(2R)-oxolan-2-yl]methyl]-1-benzofuran-2-carboxamide is sourced from PubChem (CID 6721256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).