4-[[(2S)-1-[2-[4-(1-benzofuran-3-carbonylamino)-3-chlorophenyl]acetyl]pyrrolidin-2-yl]-[(3R,4S)-3,4-dimethoxypyrrolidin-1-yl]methoxy]cyclohexane-1-carboxylic acid

C35H42ClN3O8 — CID 66591645

IUPAC4-[[(2S)-1-[2-[4-(1-benzofuran-3-carbonylamino)-3-chlorophenyl]acetyl]pyrrolidin-2-yl]-[(3R,4S)-3,4-dimethoxypyrrolidin-1-yl]methoxy]cyclohexane-1-carboxylic acid
SMILESCO[C@H]1CN(C(OC2CCC(C(=O)O)CC2)[C@@H]2CCCN2C(=O)Cc2ccc(NC(=O)c3coc4ccccc34)c(Cl)c2)C[C@H]1OC
InChIInChI=1S/C35H42ClN3O8/c1-44-30-18-38(19-31(30)45-2)34(47-23-12-10-22(11-13-23)35(42)43)28-7-5-15-39(28)32(40)17-21-9-14-27(26(36)16-21)37-33(41)25-20-46-29-8-4-3-6-24(25)29/h3-4,6,8-9,14,16,20,22-23,28,30-31,34H,5,7,10-13,15,17-19H2,1-2H3,(H,37,41)(H,42,43)/t22?,23?,28-,30-,31+,34?/m0/s1
InChIKeyICDCQVWSZVTGEU-KOBZYKCSSA-N
MW668.19 g/mol
LogP5.20
Rot. Bonds11

About 4-[[(2S)-1-[2-[4-(1-benzofuran-3-carbonylamino)-3-chlorophenyl]acetyl]pyrrolidin-2-yl]-[(3R,4S)-3,4-dimethoxypyrrolidin-1-yl]methoxy]cyclohexane-1-carboxylic acid

4-[[(2S)-1-[2-[4-(1-benzofuran-3-carbonylamino)-3-chlorophenyl]acetyl]pyrrolidin-2-yl]-[(3R,4S)-3,4-dimethoxypyrrolidin-1-yl]methoxy]cyclohexane-1-carboxylic acid (PubChem CID 66591645) has the molecular formula C35H42ClN3O8 and a molecular weight of 668.19 g/mol. Its IUPAC name is 4-[[(2S)-1-[2-[4-(1-benzofuran-3-carbonylamino)-3-chlorophenyl]acetyl]pyrrolidin-2-yl]-[(3R,4S)-3,4-dimethoxypyrrolidin-1-yl]methoxy]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[(2S)-1-[2-[4-(1-benzofuran-3-carbonylamino)-3-chlorophenyl]acetyl]pyrrolidin-2-yl]-[(3R,4S)-3,4-dimethoxypyrrolidin-1-yl]methoxy]cyclohexane-1-carboxylic acid
PubChem CID66591645
Molecular FormulaC35H42ClN3O8
Molecular Weight668.19 g/mol
Exact Mass667.27
IUPAC Name4-[[(2S)-1-[2-[4-(1-benzofuran-3-carbonylamino)-3-chlorophenyl]acetyl]pyrrolidin-2-yl]-[(3R,4S)-3,4-dimethoxypyrrolidin-1-yl]methoxy]cyclohexane-1-carboxylic acid
SMILESCO[C@H]1CN(C(OC2CCC(C(=O)O)CC2)[C@@H]2CCCN2C(=O)Cc2ccc(NC(=O)c3coc4ccccc34)c(Cl)c2)C[C@H]1OC
InChIInChI=1S/C35H42ClN3O8/c1-44-30-18-38(19-31(30)45-2)34(47-23-12-10-22(11-13-23)35(42)43)28-7-5-15-39(28)32(40)17-21-9-14-27(26(36)16-21)37-33(41)25-20-46-29-8-4-3-6-24(25)29/h3-4,6,8-9,14,16,20,22-23,28,30-31,34H,5,7,10-13,15,17-19H2,1-2H3,(H,37,41)(H,42,43)/t22?,23?,28-,30-,31+,34?/m0/s1
InChIKeyICDCQVWSZVTGEU-KOBZYKCSSA-N
XLogP5.20
TPSA130.78 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.19
LogP ≤ 55.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 4-[[(2S)-1-[2-[4-(1-benzofuran-3-carbonylamino)-3-chlorophenyl]acetyl]pyrrolidin-2-yl]-[(3R,4S)-3,4-dimethoxypyrrolidin-1-yl]methoxy]cyclohexane-1-carboxylic acid with MolForge

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Related Compounds

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
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
4-[[(2S,4S)-1-[2-[3-chloro-4-[(1-ethylindole-3-carbonyl)amino]phenyl]acetyl]-4-fluoropyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid
CID 44605425
4-[[(2S,4S)-1-[2-[4-(1-benzofuran-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]-4-[(3R,4R)-3-methoxy-4-methylpyrrolidin-1-yl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-1-[2-[4-(1-benzofuran-3-carbonylamino)-3-chlorophenyl]acetyl]-4-[(3R,4R)-3-methoxy-4-methylpyrrolidin-1-yl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]-4-[(3R,4R)-3-methoxy-4-methylpyrrolidin-1-yl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-2,5-dichlorophenyl]acetyl]-4-[(3R,4R)-3-methoxy-4-methylpyrrolidin-1-yl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-1-[2-[3-chloro-4-[(1-methylindazole-3-carbonyl)amino]phenyl]acetyl]-4-[(3R,4R)-3-methoxy-4-methylpyrrolidin-1-yl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid
CID 160756649
methyl 4-[[(2S,4S)-1-[2-[3-chloro-4-(1H-indole-3-carbonylamino)phenyl]acetyl]-4-fluoropyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylate
CID 58778568
3-[2-[(2S,3S)-1-[2-[4-(1-benzofuran-3-carbonylamino)-2,5-dichlorophenyl]acetyl]-3-ethoxypyrrolidin-2-yl]-1,3-oxazol-5-yl]propanoic acid
CID 58984880
methyl 4-[[(2S,4S)-1-[2-[3-chloro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-fluoropyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylate
CID 58778777
methyl 4-[[(2S,4S)-1-[2-[3-chloro-4-[(1-ethylindole-3-carbonyl)amino]phenyl]acetyl]-4-fluoropyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylate
CID 58778933
ethyl 4-[3-[4-(1-benzofuran-3-carbonylamino)-2,5-dichlorophenyl]-1-(4-ethoxypiperidin-1-yl)-2-oxo-1-pyrrolidin-1-ylpropoxy]cyclohexane-1-carboxylate
CID 66592387
methyl 3-[2-[(2S,3S)-1-[2-[4-(1-benzofuran-3-carbonylamino)-2,5-dichlorophenyl]acetyl]-3-ethoxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoate
CID 58984971
4-[[(2S,4S)-1-[2-[2,5-dichloro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-[(3S,4R)-3,4-dimethoxypyrrolidin-1-yl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid
CID 24748096
(2S)-N-(1-benzofuran-3-yl)-1-(2-phenylacetyl)pyrrolidine-2-carboxamide
CID 150331566

Frequently Asked Questions

What is the IUPAC name of 4-[[(2S)-1-[2-[4-(1-benzofuran-3-carbonylamino)-3-chlorophenyl]acetyl]pyrrolidin-2-yl]-[(3R,4S)-3,4-dimethoxypyrrolidin-1-yl]methoxy]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[(2S)-1-[2-[4-(1-benzofuran-3-carbonylamino)-3-chlorophenyl]acetyl]pyrrolidin-2-yl]-[(3R,4S)-3,4-dimethoxypyrrolidin-1-yl]methoxy]cyclohexane-1-carboxylic acid (CID 66591645) is 4-[[(2S)-1-[2-[4-(1-benzofuran-3-carbonylamino)-3-chlorophenyl]acetyl]pyrrolidin-2-yl]-[(3R,4S)-3,4-dimethoxypyrrolidin-1-yl]methoxy]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[(2S)-1-[2-[4-(1-benzofuran-3-carbonylamino)-3-chlorophenyl]acetyl]pyrrolidin-2-yl]-[(3R,4S)-3,4-dimethoxypyrrolidin-1-yl]methoxy]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[(2S)-1-[2-[4-(1-benzofuran-3-carbonylamino)-3-chlorophenyl]acetyl]pyrrolidin-2-yl]-[(3R,4S)-3,4-dimethoxypyrrolidin-1-yl]methoxy]cyclohexane-1-carboxylic acid is CO[C@H]1CN(C(OC2CCC(C(=O)O)CC2)[C@@H]2CCCN2C(=O)Cc2ccc(NC(=O)c3coc4ccccc34)c(Cl)c2)C[C@H]1OC.
What is the InChIKey of 4-[[(2S)-1-[2-[4-(1-benzofuran-3-carbonylamino)-3-chlorophenyl]acetyl]pyrrolidin-2-yl]-[(3R,4S)-3,4-dimethoxypyrrolidin-1-yl]methoxy]cyclohexane-1-carboxylic acid?
The InChIKey is ICDCQVWSZVTGEU-KOBZYKCSSA-N. The full InChI is InChI=1S/C35H42ClN3O8/c1-44-30-18-38(19-31(30)45-2)34(47-23-12-10-22(11-13-23)35(42)43)28-7-5-15-39(28)32(40)17-21-9-14-27(26(36)16-21)37-33(41)25-20-46-29-8-4-3-6-24(25)29/h3-4,6,8-9,14,16,20,22-23,28,30-31,34H,5,7,10-13,15,17-19H2,1-2H3,(H,37,41)(H,42,43)/t22?,23?,28-,30-,31+,34?/m0/s1.
What are the key properties of 4-[[(2S)-1-[2-[4-(1-benzofuran-3-carbonylamino)-3-chlorophenyl]acetyl]pyrrolidin-2-yl]-[(3R,4S)-3,4-dimethoxypyrrolidin-1-yl]methoxy]cyclohexane-1-carboxylic acid?
4-[[(2S)-1-[2-[4-(1-benzofuran-3-carbonylamino)-3-chlorophenyl]acetyl]pyrrolidin-2-yl]-[(3R,4S)-3,4-dimethoxypyrrolidin-1-yl]methoxy]cyclohexane-1-carboxylic acid has a molecular weight of 668.19 g/mol, XLogP of 5.20, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2S)-1-[2-[4-(1-benzofuran-3-carbonylamino)-3-chlorophenyl]acetyl]pyrrolidin-2-yl]-[(3R,4S)-3,4-dimethoxypyrrolidin-1-yl]methoxy]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 66591645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).