N-cyclopentyl-N-[(1R,5S,6S)-6-hydroxy-3-(2-hydroxyethylcarbamoyl)-5-(2-iodophenoxy)cyclohex-3-en-1-yl]-7-methoxy-1-benzofuran-2-carboxamide

C30H33IN2O7 — CID 6717621

About N-cyclopentyl-N-[(1R,5S,6S)-6-hydroxy-3-(2-hydroxyethylcarbamoyl)-5-(2-iodophenoxy)cyclohex-3-en-1-yl]-7-methoxy-1-benzofuran-2-carboxamide

N-cyclopentyl-N-[(1R,5S,6S)-6-hydroxy-3-(2-hydroxyethylcarbamoyl)-5-(2-iodophenoxy)cyclohex-3-en-1-yl]-7-methoxy-1-benzofuran-2-carboxamide (PubChem CID 6717621) has the molecular formula C30H33IN2O7 and a molecular weight of 660.51 g/mol. Its IUPAC name is N-cyclopentyl-N-[(1R,5S,6S)-6-hydroxy-3-(2-hydroxyethylcarbamoyl)-5-(2-iodophenoxy)cyclohex-3-en-1-yl]-7-methoxy-1-benzofuran-2-carboxamide.

Molecular Properties

• Compound Name: N-cyclopentyl-N-[(1R,5S,6S)-6-hydroxy-3-(2-hydroxyethylcarbamoyl)-5-(2-iodophenoxy)cyclohex-3-en-1-yl]-7-methoxy-1-benzofuran-2-carboxamide
• PubChem CID: 6717621
• Molecular Formula: C30H33IN2O7
• Molecular Weight: 660.51 g/mol
• Exact Mass: 660.13
• IUPAC Name: N-cyclopentyl-N-[(1R,5S,6S)-6-hydroxy-3-(2-hydroxyethylcarbamoyl)-5-(2-iodophenoxy)cyclohex-3-en-1-yl]-7-methoxy-1-benzofuran-2-carboxamide
• SMILES: COc1cccc2cc(C(=O)N(C3CCCC3)[C@@H]3CC(C(=O)NCCO)=C[C@H](Oc4ccccc4I)[C@H]3O)oc12
• InChI: InChI=1S/C30H33IN2O7/c1-38-24-12-6-7-18-16-26(40-28(18)24)30(37)33(20-8-2-3-9-20)22-15-19(29(36)32-13-14-34)17-25(27(22)35)39-23-11-5-4-10-21(23)31/h4-7,10-12,16-17,20,22,25,27,34-35H,2-3,8-9,13-15H2,1H3,(H,32,36)/t22-,25+,27+/m1/s1
• InChIKey: BSQSRYOKMIQPDD-PWMMPXSUSA-N
• XLogP: 4.05
• TPSA: 121.47 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	660.51
LogP ≤ 5	4.05
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-cyclopentyl-N-[(1R,5S,6S)-6-hydroxy-3-(2-hydroxyethylcarbamoyl)-5-(2-iodophenoxy)cyclohex-3-en-1-yl]-7-methoxy-1-benzofuran-2-carboxamide (CID 6717621) is N-cyclopentyl-N-[(1R,5S,6S)-6-hydroxy-3-(2-hydroxyethylcarbamoyl)-5-(2-iodophenoxy)cyclohex-3-en-1-yl]-7-methoxy-1-benzofuran-2-carboxamide.

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

The canonical SMILES for N-cyclopentyl-N-[(1R,5S,6S)-6-hydroxy-3-(2-hydroxyethylcarbamoyl)-5-(2-iodophenoxy)cyclohex-3-en-1-yl]-7-methoxy-1-benzofuran-2-carboxamide is COc1cccc2cc(C(=O)N(C3CCCC3)[C@@H]3CC(C(=O)NCCO)=C[C@H](Oc4ccccc4I)[C@H]3O)oc12.

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

The InChIKey is BSQSRYOKMIQPDD-PWMMPXSUSA-N. The full InChI is InChI=1S/C30H33IN2O7/c1-38-24-12-6-7-18-16-26(40-28(18)24)30(37)33(20-8-2-3-9-20)22-15-19(29(36)32-13-14-34)17-25(27(22)35)39-23-11-5-4-10-21(23)31/h4-7,10-12,16-17,20,22,25,27,34-35H,2-3,8-9,13-15H2,1H3,(H,32,36)/t22-,25+,27+/m1/s1.

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

N-cyclopentyl-N-[(1R,5S,6S)-6-hydroxy-3-(2-hydroxyethylcarbamoyl)-5-(2-iodophenoxy)cyclohex-3-en-1-yl]-7-methoxy-1-benzofuran-2-carboxamide has a molecular weight of 660.51 g/mol, XLogP of 4.05, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyclopentyl-N-[(1R,5S,6S)-6-hydroxy-3-(2-hydroxyethylcarbamoyl)-5-(2-iodophenoxy)cyclohex-3-en-1-yl]-7-methoxy-1-benzofuran-2-carboxamide is sourced from PubChem (CID 6717621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).