ethyl 4-[3-[4-(1-benzofuran-3-carbonylamino)-2,5-dichlorophenyl]-1-[(3R,4S)-3,4-dimethoxypyrrolidin-1-yl]-2-oxo-1-pyrrolidin-1-ylpropoxy]cyclohexane-1-carboxylate

C37H45Cl2N3O8 — CID 66592076

About ethyl 4-[3-[4-(1-benzofuran-3-carbonylamino)-2,5-dichlorophenyl]-1-[(3R,4S)-3,4-dimethoxypyrrolidin-1-yl]-2-oxo-1-pyrrolidin-1-ylpropoxy]cyclohexane-1-carboxylate

ethyl 4-[3-[4-(1-benzofuran-3-carbonylamino)-2,5-dichlorophenyl]-1-[(3R,4S)-3,4-dimethoxypyrrolidin-1-yl]-2-oxo-1-pyrrolidin-1-ylpropoxy]cyclohexane-1-carboxylate (PubChem CID 66592076) has the molecular formula C37H45Cl2N3O8 and a molecular weight of 730.69 g/mol. Its IUPAC name is ethyl 4-[3-[4-(1-benzofuran-3-carbonylamino)-2,5-dichlorophenyl]-1-[(3R,4S)-3,4-dimethoxypyrrolidin-1-yl]-2-oxo-1-pyrrolidin-1-ylpropoxy]cyclohexane-1-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-[3-[4-(1-benzofuran-3-carbonylamino)-2,5-dichlorophenyl]-1-[(3R,4S)-3,4-dimethoxypyrrolidin-1-yl]-2-oxo-1-pyrrolidin-1-ylpropoxy]cyclohexane-1-carboxylate
• PubChem CID: 66592076
• Molecular Formula: C37H45Cl2N3O8
• Molecular Weight: 730.69 g/mol
• Exact Mass: 729.26
• IUPAC Name: ethyl 4-[3-[4-(1-benzofuran-3-carbonylamino)-2,5-dichlorophenyl]-1-[(3R,4S)-3,4-dimethoxypyrrolidin-1-yl]-2-oxo-1-pyrrolidin-1-ylpropoxy]cyclohexane-1-carboxylate
• SMILES: CCOC(=O)C1CCC(OC(C(=O)Cc2cc(Cl)c(NC(=O)c3coc4ccccc34)cc2Cl)(N2CCCC2)N2C[C@H](OC)[C@H](OC)C2)CC1
• InChI: InChI=1S/C37H45Cl2N3O8/c1-4-48-36(45)23-11-13-25(14-12-23)50-37(41-15-7-8-16-41,42-20-32(46-2)33(21-42)47-3)34(43)18-24-17-29(39)30(19-28(24)38)40-35(44)27-22-49-31-10-6-5-9-26(27)31/h5-6,9-10,17,19,22-23,25,32-33H,4,7-8,11-16,18,20-21H2,1-3H3,(H,40,44)/t23?,25?,32-,33+,37?
• InChIKey: VARDRFLEGRFGKP-XCHCWFJRSA-N
• XLogP: 6.34
• TPSA: 119.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	730.69
LogP ≤ 5	6.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-[4-(1-benzofuran-3-carbonylamino)-2,5-dichlorophenyl]-1-[(3R,4S)-3,4-dimethoxypyrrolidin-1-yl]-2-oxo-1-pyrrolidin-1-ylpropoxy]cyclohexane-1-carboxylate?

The IUPAC name of ethyl 4-[3-[4-(1-benzofuran-3-carbonylamino)-2,5-dichlorophenyl]-1-[(3R,4S)-3,4-dimethoxypyrrolidin-1-yl]-2-oxo-1-pyrrolidin-1-ylpropoxy]cyclohexane-1-carboxylate (CID 66592076) is ethyl 4-[3-[4-(1-benzofuran-3-carbonylamino)-2,5-dichlorophenyl]-1-[(3R,4S)-3,4-dimethoxypyrrolidin-1-yl]-2-oxo-1-pyrrolidin-1-ylpropoxy]cyclohexane-1-carboxylate.

What is the SMILES notation for ethyl 4-[3-[4-(1-benzofuran-3-carbonylamino)-2,5-dichlorophenyl]-1-[(3R,4S)-3,4-dimethoxypyrrolidin-1-yl]-2-oxo-1-pyrrolidin-1-ylpropoxy]cyclohexane-1-carboxylate?

The canonical SMILES for ethyl 4-[3-[4-(1-benzofuran-3-carbonylamino)-2,5-dichlorophenyl]-1-[(3R,4S)-3,4-dimethoxypyrrolidin-1-yl]-2-oxo-1-pyrrolidin-1-ylpropoxy]cyclohexane-1-carboxylate is CCOC(=O)C1CCC(OC(C(=O)Cc2cc(Cl)c(NC(=O)c3coc4ccccc34)cc2Cl)(N2CCCC2)N2C[C@H](OC)[C@H](OC)C2)CC1.

What is the InChIKey of ethyl 4-[3-[4-(1-benzofuran-3-carbonylamino)-2,5-dichlorophenyl]-1-[(3R,4S)-3,4-dimethoxypyrrolidin-1-yl]-2-oxo-1-pyrrolidin-1-ylpropoxy]cyclohexane-1-carboxylate?

The InChIKey is VARDRFLEGRFGKP-XCHCWFJRSA-N. The full InChI is InChI=1S/C37H45Cl2N3O8/c1-4-48-36(45)23-11-13-25(14-12-23)50-37(41-15-7-8-16-41,42-20-32(46-2)33(21-42)47-3)34(43)18-24-17-29(39)30(19-28(24)38)40-35(44)27-22-49-31-10-6-5-9-26(27)31/h5-6,9-10,17,19,22-23,25,32-33H,4,7-8,11-16,18,20-21H2,1-3H3,(H,40,44)/t23?,25?,32-,33+,37?.

What are the key properties of ethyl 4-[3-[4-(1-benzofuran-3-carbonylamino)-2,5-dichlorophenyl]-1-[(3R,4S)-3,4-dimethoxypyrrolidin-1-yl]-2-oxo-1-pyrrolidin-1-ylpropoxy]cyclohexane-1-carboxylate?

ethyl 4-[3-[4-(1-benzofuran-3-carbonylamino)-2,5-dichlorophenyl]-1-[(3R,4S)-3,4-dimethoxypyrrolidin-1-yl]-2-oxo-1-pyrrolidin-1-ylpropoxy]cyclohexane-1-carboxylate has a molecular weight of 730.69 g/mol, XLogP of 6.34, 13 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[3-[4-(1-benzofuran-3-carbonylamino)-2,5-dichlorophenyl]-1-[(3R,4S)-3,4-dimethoxypyrrolidin-1-yl]-2-oxo-1-pyrrolidin-1-ylpropoxy]cyclohexane-1-carboxylate is sourced from PubChem (CID 66592076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).