4-[3-[4-(1-benzofuran-3-carbonylamino)-3-chlorophenyl]-1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-oxo-1-pyrrolidin-1-ylpropoxy]cyclohexane-1-carboxylic acid

C35H42ClN3O7 — CID 66592011

IUPAC4-[3-[4-(1-benzofuran-3-carbonylamino)-3-chlorophenyl]-1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-oxo-1-pyrrolidin-1-ylpropoxy]cyclohexane-1-carboxylic acid
SMILESC[C@@H]1CN(C(OC2CCC(C(=O)O)CC2)(C(=O)Cc2ccc(NC(=O)c3coc4ccccc34)c(Cl)c2)N2CCCC2)C[C@H](C)O1
InChIInChI=1S/C35H42ClN3O7/c1-22-19-39(20-23(2)45-22)35(38-15-5-6-16-38,46-26-12-10-25(11-13-26)34(42)43)32(40)18-24-9-14-30(29(36)17-24)37-33(41)28-21-44-31-8-4-3-7-27(28)31/h3-4,7-9,14,17,21-23,25-26H,5-6,10-13,15-16,18-20H2,1-2H3,(H,37,41)(H,42,43)/t22-,23+,25?,26?,35?
InChIKeyKUIGYCDAWHYCEW-HJMFOIOESA-N
MW652.19 g/mol
LogP5.97
Rot. Bonds10

About 4-[3-[4-(1-benzofuran-3-carbonylamino)-3-chlorophenyl]-1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-oxo-1-pyrrolidin-1-ylpropoxy]cyclohexane-1-carboxylic acid

4-[3-[4-(1-benzofuran-3-carbonylamino)-3-chlorophenyl]-1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-oxo-1-pyrrolidin-1-ylpropoxy]cyclohexane-1-carboxylic acid (PubChem CID 66592011) has the molecular formula C35H42ClN3O7 and a molecular weight of 652.19 g/mol. Its IUPAC name is 4-[3-[4-(1-benzofuran-3-carbonylamino)-3-chlorophenyl]-1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-oxo-1-pyrrolidin-1-ylpropoxy]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[3-[4-(1-benzofuran-3-carbonylamino)-3-chlorophenyl]-1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-oxo-1-pyrrolidin-1-ylpropoxy]cyclohexane-1-carboxylic acid
PubChem CID66592011
Molecular FormulaC35H42ClN3O7
Molecular Weight652.19 g/mol
Exact Mass651.27
IUPAC Name4-[3-[4-(1-benzofuran-3-carbonylamino)-3-chlorophenyl]-1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-oxo-1-pyrrolidin-1-ylpropoxy]cyclohexane-1-carboxylic acid
SMILESC[C@@H]1CN(C(OC2CCC(C(=O)O)CC2)(C(=O)Cc2ccc(NC(=O)c3coc4ccccc34)c(Cl)c2)N2CCCC2)C[C@H](C)O1
InChIInChI=1S/C35H42ClN3O7/c1-22-19-39(20-23(2)45-22)35(38-15-5-6-16-38,46-26-12-10-25(11-13-26)34(42)43)32(40)18-24-9-14-30(29(36)17-24)37-33(41)28-21-44-31-8-4-3-7-27(28)31/h3-4,7-9,14,17,21-23,25-26H,5-6,10-13,15-16,18-20H2,1-2H3,(H,37,41)(H,42,43)/t22-,23+,25?,26?,35?
InChIKeyKUIGYCDAWHYCEW-HJMFOIOESA-N
XLogP5.97
TPSA121.55 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.19
LogP ≤ 55.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 4-[3-[4-(1-benzofuran-3-carbonylamino)-3-chlorophenyl]-1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-oxo-1-pyrrolidin-1-ylpropoxy]cyclohexane-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-(1-benzofuran-3-carbonylamino)-3-chlorophenyl]-1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-oxo-1-pyrrolidin-1-ylpropoxy]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[3-[4-(1-benzofuran-3-carbonylamino)-3-chlorophenyl]-1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-oxo-1-pyrrolidin-1-ylpropoxy]cyclohexane-1-carboxylic acid (CID 66592011) is 4-[3-[4-(1-benzofuran-3-carbonylamino)-3-chlorophenyl]-1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-oxo-1-pyrrolidin-1-ylpropoxy]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[3-[4-(1-benzofuran-3-carbonylamino)-3-chlorophenyl]-1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-oxo-1-pyrrolidin-1-ylpropoxy]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[3-[4-(1-benzofuran-3-carbonylamino)-3-chlorophenyl]-1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-oxo-1-pyrrolidin-1-ylpropoxy]cyclohexane-1-carboxylic acid is C[C@@H]1CN(C(OC2CCC(C(=O)O)CC2)(C(=O)Cc2ccc(NC(=O)c3coc4ccccc34)c(Cl)c2)N2CCCC2)C[C@H](C)O1.
What is the InChIKey of 4-[3-[4-(1-benzofuran-3-carbonylamino)-3-chlorophenyl]-1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-oxo-1-pyrrolidin-1-ylpropoxy]cyclohexane-1-carboxylic acid?
The InChIKey is KUIGYCDAWHYCEW-HJMFOIOESA-N. The full InChI is InChI=1S/C35H42ClN3O7/c1-22-19-39(20-23(2)45-22)35(38-15-5-6-16-38,46-26-12-10-25(11-13-26)34(42)43)32(40)18-24-9-14-30(29(36)17-24)37-33(41)28-21-44-31-8-4-3-7-27(28)31/h3-4,7-9,14,17,21-23,25-26H,5-6,10-13,15-16,18-20H2,1-2H3,(H,37,41)(H,42,43)/t22-,23+,25?,26?,35?.
What are the key properties of 4-[3-[4-(1-benzofuran-3-carbonylamino)-3-chlorophenyl]-1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-oxo-1-pyrrolidin-1-ylpropoxy]cyclohexane-1-carboxylic acid?
4-[3-[4-(1-benzofuran-3-carbonylamino)-3-chlorophenyl]-1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-oxo-1-pyrrolidin-1-ylpropoxy]cyclohexane-1-carboxylic acid has a molecular weight of 652.19 g/mol, XLogP of 5.97, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-(1-benzofuran-3-carbonylamino)-3-chlorophenyl]-1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-oxo-1-pyrrolidin-1-ylpropoxy]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 66592011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).