4-[1-[(3S)-3-acetamidopyrrolidin-1-yl]-3-[4-(1-benzothiophene-3-carbonylamino)-5-chloro-2-fluorophenyl]-2-oxo-1-pyrrolidin-1-ylpropoxy]cyclohexane-1-carboxylic acid

C35H40ClFN4O6S — CID 66592571

IUPAC4-[1-[(3S)-3-acetamidopyrrolidin-1-yl]-3-[4-(1-benzothiophene-3-carbonylamino)-5-chloro-2-fluorophenyl]-2-oxo-1-pyrrolidin-1-ylpropoxy]cyclohexane-1-carboxylic acid
SMILESCC(=O)N[C@H]1CCN(C(OC2CCC(C(=O)O)CC2)(C(=O)Cc2cc(Cl)c(NC(=O)c3csc4ccccc34)cc2F)N2CCCC2)C1
InChIInChI=1S/C35H40ClFN4O6S/c1-21(42)38-24-12-15-41(19-24)35(40-13-4-5-14-40,47-25-10-8-22(9-11-25)34(45)46)32(43)17-23-16-28(36)30(18-29(23)37)39-33(44)27-20-48-31-7-3-2-6-26(27)31/h2-3,6-7,16,18,20,22,24-25H,4-5,8-15,17,19H2,1H3,(H,38,42)(H,39,44)(H,45,46)/t22?,24-,25?,35?/m0/s1
InChIKeyDPZRJJHDPXUROE-GFSJOQFXSA-N
MW699.25 g/mol
LogP5.68
Rot. Bonds11

About 4-[1-[(3S)-3-acetamidopyrrolidin-1-yl]-3-[4-(1-benzothiophene-3-carbonylamino)-5-chloro-2-fluorophenyl]-2-oxo-1-pyrrolidin-1-ylpropoxy]cyclohexane-1-carboxylic acid

4-[1-[(3S)-3-acetamidopyrrolidin-1-yl]-3-[4-(1-benzothiophene-3-carbonylamino)-5-chloro-2-fluorophenyl]-2-oxo-1-pyrrolidin-1-ylpropoxy]cyclohexane-1-carboxylic acid (PubChem CID 66592571) has the molecular formula C35H40ClFN4O6S and a molecular weight of 699.25 g/mol. Its IUPAC name is 4-[1-[(3S)-3-acetamidopyrrolidin-1-yl]-3-[4-(1-benzothiophene-3-carbonylamino)-5-chloro-2-fluorophenyl]-2-oxo-1-pyrrolidin-1-ylpropoxy]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[1-[(3S)-3-acetamidopyrrolidin-1-yl]-3-[4-(1-benzothiophene-3-carbonylamino)-5-chloro-2-fluorophenyl]-2-oxo-1-pyrrolidin-1-ylpropoxy]cyclohexane-1-carboxylic acid
PubChem CID66592571
Molecular FormulaC35H40ClFN4O6S
Molecular Weight699.25 g/mol
Exact Mass698.23
IUPAC Name4-[1-[(3S)-3-acetamidopyrrolidin-1-yl]-3-[4-(1-benzothiophene-3-carbonylamino)-5-chloro-2-fluorophenyl]-2-oxo-1-pyrrolidin-1-ylpropoxy]cyclohexane-1-carboxylic acid
SMILESCC(=O)N[C@H]1CCN(C(OC2CCC(C(=O)O)CC2)(C(=O)Cc2cc(Cl)c(NC(=O)c3csc4ccccc34)cc2F)N2CCCC2)C1
InChIInChI=1S/C35H40ClFN4O6S/c1-21(42)38-24-12-15-41(19-24)35(40-13-4-5-14-40,47-25-10-8-22(9-11-25)34(45)46)32(43)17-23-16-28(36)30(18-29(23)37)39-33(44)27-20-48-31-7-3-2-6-26(27)31/h2-3,6-7,16,18,20,22,24-25H,4-5,8-15,17,19H2,1H3,(H,38,42)(H,39,44)(H,45,46)/t22?,24-,25?,35?/m0/s1
InChIKeyDPZRJJHDPXUROE-GFSJOQFXSA-N
XLogP5.68
TPSA128.28 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500699.25
LogP ≤ 55.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

4-[3-[4-(1-benzothiophene-3-carbonylamino)-5-chloro-2-fluorophenyl]-1-(2-methoxypyrrolidin-1-yl)-2-oxo-1-pyrrolidin-1-ylpropoxy]cyclohexane-1-carboxylic acid
CID 66592145
4-[3-[4-(1-benzothiophene-3-carbonylamino)-5-chloro-2-fluorophenyl]-1-imidazol-1-yl-2-oxo-1-pyrrolidin-1-ylpropoxy]cyclohexane-1-carboxylic acid
CID 66592350
4-[3-[4-(1-benzothiophene-3-carbonylamino)-2,5-dichlorophenyl]-1-(3-methoxyazetidin-1-yl)-2-oxo-1-pyrrolidin-1-ylpropoxy]cyclohexane-1-carboxylic acid
CID 66591838
ethyl 4-[3-[4-(1-benzothiophene-3-carbonylamino)-5-chloro-2-fluorophenyl]-1-(2,2-dimethoxypyrrolidin-1-yl)-2-oxo-1-pyrrolidin-1-ylpropoxy]cyclohexane-1-carboxylate
CID 66592199
4-[3-[5-chloro-2-fluoro-4-[(1-methylindole-3-carbonyl)amino]phenyl]-1-[3-(methoxymethyl)azetidin-1-yl]-2-oxo-1-pyrrolidin-1-ylpropoxy]cyclohexane-1-carboxylic acid
CID 66591776
4-[[(2S,4S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]-4-(4-methoxypiperidin-1-yl)pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid
CID 24748488
ethyl 4-[3-[5-chloro-2-fluoro-4-[(1-methylindole-3-carbonyl)amino]phenyl]-1-[4-(2,2-difluoroethyl)piperazin-1-yl]-2-oxo-1-pyrrolidin-1-ylpropoxy]cyclohexane-1-carboxylate
CID 87064090
ethyl 4-[3-[4-(1-benzofuran-3-carbonylamino)-5-chloro-2-fluorophenyl]-1-(4-methylsulfonyl-1,4-diazepan-1-yl)-2-oxo-1-pyrrolidin-1-ylpropoxy]cyclohexane-1-carboxylate
CID 67972285
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-[2,5-dichloro-4-[(1-methylindole-3-carbonyl)amino]phenyl]-1-[(3S)-3-methoxypyrrolidin-1-yl]-2-oxo-1-pyrrolidin-1-ylpropoxy]cyclohexane-1-carboxylate
CID 66591740
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
4-[[(2S,4S)-4-[(3aR,6aS)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl]-1-[2-[5-chloro-2-fluoro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-4-[(3aR,6aS)-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-5-yl]-1-[2-[4-(1-benzofuran-3-carbonylamino)-2,5-dichlorophenyl]acetyl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-4-(3-acetamidopyrrolidin-1-yl)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]-4-imidazol-1-ylpyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-2,5-dichlorophenyl]acetyl]-4-imidazol-1-ylpyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid
CID 158441177

Frequently Asked Questions

What is the IUPAC name of 4-[1-[(3S)-3-acetamidopyrrolidin-1-yl]-3-[4-(1-benzothiophene-3-carbonylamino)-5-chloro-2-fluorophenyl]-2-oxo-1-pyrrolidin-1-ylpropoxy]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[1-[(3S)-3-acetamidopyrrolidin-1-yl]-3-[4-(1-benzothiophene-3-carbonylamino)-5-chloro-2-fluorophenyl]-2-oxo-1-pyrrolidin-1-ylpropoxy]cyclohexane-1-carboxylic acid (CID 66592571) is 4-[1-[(3S)-3-acetamidopyrrolidin-1-yl]-3-[4-(1-benzothiophene-3-carbonylamino)-5-chloro-2-fluorophenyl]-2-oxo-1-pyrrolidin-1-ylpropoxy]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[1-[(3S)-3-acetamidopyrrolidin-1-yl]-3-[4-(1-benzothiophene-3-carbonylamino)-5-chloro-2-fluorophenyl]-2-oxo-1-pyrrolidin-1-ylpropoxy]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[1-[(3S)-3-acetamidopyrrolidin-1-yl]-3-[4-(1-benzothiophene-3-carbonylamino)-5-chloro-2-fluorophenyl]-2-oxo-1-pyrrolidin-1-ylpropoxy]cyclohexane-1-carboxylic acid is CC(=O)N[C@H]1CCN(C(OC2CCC(C(=O)O)CC2)(C(=O)Cc2cc(Cl)c(NC(=O)c3csc4ccccc34)cc2F)N2CCCC2)C1.
What is the InChIKey of 4-[1-[(3S)-3-acetamidopyrrolidin-1-yl]-3-[4-(1-benzothiophene-3-carbonylamino)-5-chloro-2-fluorophenyl]-2-oxo-1-pyrrolidin-1-ylpropoxy]cyclohexane-1-carboxylic acid?
The InChIKey is DPZRJJHDPXUROE-GFSJOQFXSA-N. The full InChI is InChI=1S/C35H40ClFN4O6S/c1-21(42)38-24-12-15-41(19-24)35(40-13-4-5-14-40,47-25-10-8-22(9-11-25)34(45)46)32(43)17-23-16-28(36)30(18-29(23)37)39-33(44)27-20-48-31-7-3-2-6-26(27)31/h2-3,6-7,16,18,20,22,24-25H,4-5,8-15,17,19H2,1H3,(H,38,42)(H,39,44)(H,45,46)/t22?,24-,25?,35?/m0/s1.
What are the key properties of 4-[1-[(3S)-3-acetamidopyrrolidin-1-yl]-3-[4-(1-benzothiophene-3-carbonylamino)-5-chloro-2-fluorophenyl]-2-oxo-1-pyrrolidin-1-ylpropoxy]cyclohexane-1-carboxylic acid?
4-[1-[(3S)-3-acetamidopyrrolidin-1-yl]-3-[4-(1-benzothiophene-3-carbonylamino)-5-chloro-2-fluorophenyl]-2-oxo-1-pyrrolidin-1-ylpropoxy]cyclohexane-1-carboxylic acid has a molecular weight of 699.25 g/mol, XLogP of 5.68, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[(3S)-3-acetamidopyrrolidin-1-yl]-3-[4-(1-benzothiophene-3-carbonylamino)-5-chloro-2-fluorophenyl]-2-oxo-1-pyrrolidin-1-ylpropoxy]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 66592571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).