trans-(1R,2S)-1-[2-[(2S,4R)-4-[(6-chloro-1,3-benzothiazol-2-yl)oxy]-1-[3-(3-fluoro-5-methylphenyl)propanoyl]pyrrolidin-2-yl]-2-oxoethyl]-2-[(Z)-oct-1-enyl]cyclopropane-1-carboxylic acid

C35H40ClFN2O5S — CID 58176985

IUPACtrans-(1R,2S)-1-[2-[(2S,4R)-4-[(6-chloro-1,3-benzothiazol-2-yl)oxy]-1-[3-(3-fluoro-5-methylphenyl)propanoyl]pyrrolidin-2-yl]-2-oxoethyl]-2-[(Z)-oct-1-enyl]cyclopropane-1-carboxylic acid
SMILESCCCCCC/C=C\[C@@H]1C[C@]1(CC(=O)[C@@H]1C[C@@H](Oc2nc3ccc(Cl)cc3s2)CN1C(=O)CCc1cc(C)cc(F)c1)C(=O)O
InChIInChI=1S/C35H40ClFN2O5S/c1-3-4-5-6-7-8-9-24-19-35(24,33(42)43)20-30(40)29-18-27(44-34-38-28-12-11-25(36)17-31(28)45-34)21-39(29)32(41)13-10-23-14-22(2)15-26(37)16-23/h8-9,11-12,14-17,24,27,29H,3-7,10,13,18-21H2,1-2H3,(H,42,43)/b9-8-/t24-,27-,29+,35-/m1/s1
InChIKeyBTHFQDJZLXGLPD-YSBLPPHPSA-N
MW655.23 g/mol
LogP7.96
Rot. Bonds15

About trans-(1R,2S)-1-[2-[(2S,4R)-4-[(6-chloro-1,3-benzothiazol-2-yl)oxy]-1-[3-(3-fluoro-5-methylphenyl)propanoyl]pyrrolidin-2-yl]-2-oxoethyl]-2-[(Z)-oct-1-enyl]cyclopropane-1-carboxylic acid

trans-(1R,2S)-1-[2-[(2S,4R)-4-[(6-chloro-1,3-benzothiazol-2-yl)oxy]-1-[3-(3-fluoro-5-methylphenyl)propanoyl]pyrrolidin-2-yl]-2-oxoethyl]-2-[(Z)-oct-1-enyl]cyclopropane-1-carboxylic acid (PubChem CID 58176985) has the molecular formula C35H40ClFN2O5S and a molecular weight of 655.23 g/mol. Its IUPAC name is trans-(1R,2S)-1-[2-[(2S,4R)-4-[(6-chloro-1,3-benzothiazol-2-yl)oxy]-1-[3-(3-fluoro-5-methylphenyl)propanoyl]pyrrolidin-2-yl]-2-oxoethyl]-2-[(Z)-oct-1-enyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1R,2S)-1-[2-[(2S,4R)-4-[(6-chloro-1,3-benzothiazol-2-yl)oxy]-1-[3-(3-fluoro-5-methylphenyl)propanoyl]pyrrolidin-2-yl]-2-oxoethyl]-2-[(Z)-oct-1-enyl]cyclopropane-1-carboxylic acid
PubChem CID58176985
Molecular FormulaC35H40ClFN2O5S
Molecular Weight655.23 g/mol
Exact Mass654.23
IUPAC Nametrans-(1R,2S)-1-[2-[(2S,4R)-4-[(6-chloro-1,3-benzothiazol-2-yl)oxy]-1-[3-(3-fluoro-5-methylphenyl)propanoyl]pyrrolidin-2-yl]-2-oxoethyl]-2-[(Z)-oct-1-enyl]cyclopropane-1-carboxylic acid
SMILESCCCCCC/C=C\[C@@H]1C[C@]1(CC(=O)[C@@H]1C[C@@H](Oc2nc3ccc(Cl)cc3s2)CN1C(=O)CCc1cc(C)cc(F)c1)C(=O)O
InChIInChI=1S/C35H40ClFN2O5S/c1-3-4-5-6-7-8-9-24-19-35(24,33(42)43)20-30(40)29-18-27(44-34-38-28-12-11-25(36)17-31(28)45-34)21-39(29)32(41)13-10-23-14-22(2)15-26(37)16-23/h8-9,11-12,14-17,24,27,29H,3-7,10,13,18-21H2,1-2H3,(H,42,43)/b9-8-/t24-,27-,29+,35-/m1/s1
InChIKeyBTHFQDJZLXGLPD-YSBLPPHPSA-N
XLogP7.96
TPSA96.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.23
LogP ≤ 57.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze trans-(1R,2S)-1-[2-[(2S,4R)-4-[(6-chloro-1,3-benzothiazol-2-yl)oxy]-1-[3-(3-fluoro-5-methylphenyl)propanoyl]pyrrolidin-2-yl]-2-oxoethyl]-2-[(Z)-oct-1-enyl]cyclopropane-1-carboxylic acid with MolForge

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Related Compounds

trans-(1S,2S)-2-[(Z,8S)-9-[(2S,4R)-4-[(6-chloro-1,3-benzothiazol-2-yl)oxy]-2-(methylcarbamoyl)pyrrolidin-1-yl]-8-[3-fluoro-5-(trifluoromethyl)anilino]-9-oxonon-1-enyl]cyclopropane-1-carboxylic acid
CID 70831769
(4R)-1-(2-anilinoacetyl)-4-(1,3-benzothiazol-2-yloxy)pyrrolidine-2-carboxamide;2-[(Z)-hept-1-enyl]cyclopropane-1-carboxylic acid
CID 143897366
(2S,4R)-1-(2-acetamidoacetyl)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-[(Z)-hept-1-enyl]cyclopropyl]-4-[(2,7-difluoro-[1]benzofuro[3,2-b]quinolin-11-yl)oxy]pyrrolidine-2-carboxamide
CID 163826664
(2S)-1-[2-(3-fluoroanilino)acetyl]-N-[(1R,2S)-2-[(Z)-hept-1-enyl]-1-(phenoxycarbamoyl)cyclopropyl]-4-isoquinolin-1-yloxypyrrolidine-2-carboxamide;molecular hydrogen
CID 143897731
(2S,4R)-4-(1,3-benzothiazol-2-yloxy)-1-(3,3-dimethylbutanoyl)pyrrolidine-2-carboxamide
CID 70235959
3-[4-[(6-chloro-1,3-benzothiazol-2-yl)oxy]phenyl]propanoic acid
CID 126645092
(2S)-1-(2-anilinoacetyl)-N-[(1R,2S)-2-[(Z)-hept-1-enyl]-1-(phenoxycarbamoyl)cyclopropyl]-4-isoquinolin-1-yloxypyrrolidine-2-carboxamide
CID 143898052
tert-butyl (4R)-4-(7-chloroisoquinolin-1-yl)oxy-2-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]pyrrolidine-1-carboxylate
CID 162202354
2-[[(3S,5S)-1-azatricyclo[3.3.1.13,7]decan-4-yl]oxy]-6-chloro-1,3-benzothiazole
CID 141203915
trans-(1R,2S)-1-[[(2S,4R)-4-[(8-chloro-[1]benzofuro[3,2-c]isoquinolin-5-yl)oxy]-1-[1-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrrolidine-2-carbonyl]amino]-2-[(Z)-hept-1-enyl]cyclopropane-1-carboxylic acid
CID 145096161
trans-ethyl (1R,2S)-2-[(Z)-hept-1-enyl]-1-[[(2S,4S)-4-methoxy-1-[2-[[(E)-7-(3-methoxynaphthalen-2-yl)-3,3-dimethylhept-6-enoxy]carbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylate
CID 89060650
butyl 4-(6-chloro-1,3-benzothiazol-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 67566610

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2S)-1-[2-[(2S,4R)-4-[(6-chloro-1,3-benzothiazol-2-yl)oxy]-1-[3-(3-fluoro-5-methylphenyl)propanoyl]pyrrolidin-2-yl]-2-oxoethyl]-2-[(Z)-oct-1-enyl]cyclopropane-1-carboxylic acid?
The IUPAC name of trans-(1R,2S)-1-[2-[(2S,4R)-4-[(6-chloro-1,3-benzothiazol-2-yl)oxy]-1-[3-(3-fluoro-5-methylphenyl)propanoyl]pyrrolidin-2-yl]-2-oxoethyl]-2-[(Z)-oct-1-enyl]cyclopropane-1-carboxylic acid (CID 58176985) is trans-(1R,2S)-1-[2-[(2S,4R)-4-[(6-chloro-1,3-benzothiazol-2-yl)oxy]-1-[3-(3-fluoro-5-methylphenyl)propanoyl]pyrrolidin-2-yl]-2-oxoethyl]-2-[(Z)-oct-1-enyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for trans-(1R,2S)-1-[2-[(2S,4R)-4-[(6-chloro-1,3-benzothiazol-2-yl)oxy]-1-[3-(3-fluoro-5-methylphenyl)propanoyl]pyrrolidin-2-yl]-2-oxoethyl]-2-[(Z)-oct-1-enyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for trans-(1R,2S)-1-[2-[(2S,4R)-4-[(6-chloro-1,3-benzothiazol-2-yl)oxy]-1-[3-(3-fluoro-5-methylphenyl)propanoyl]pyrrolidin-2-yl]-2-oxoethyl]-2-[(Z)-oct-1-enyl]cyclopropane-1-carboxylic acid is CCCCCC/C=C\[C@@H]1C[C@]1(CC(=O)[C@@H]1C[C@@H](Oc2nc3ccc(Cl)cc3s2)CN1C(=O)CCc1cc(C)cc(F)c1)C(=O)O.
What is the InChIKey of trans-(1R,2S)-1-[2-[(2S,4R)-4-[(6-chloro-1,3-benzothiazol-2-yl)oxy]-1-[3-(3-fluoro-5-methylphenyl)propanoyl]pyrrolidin-2-yl]-2-oxoethyl]-2-[(Z)-oct-1-enyl]cyclopropane-1-carboxylic acid?
The InChIKey is BTHFQDJZLXGLPD-YSBLPPHPSA-N. The full InChI is InChI=1S/C35H40ClFN2O5S/c1-3-4-5-6-7-8-9-24-19-35(24,33(42)43)20-30(40)29-18-27(44-34-38-28-12-11-25(36)17-31(28)45-34)21-39(29)32(41)13-10-23-14-22(2)15-26(37)16-23/h8-9,11-12,14-17,24,27,29H,3-7,10,13,18-21H2,1-2H3,(H,42,43)/b9-8-/t24-,27-,29+,35-/m1/s1.
What are the key properties of trans-(1R,2S)-1-[2-[(2S,4R)-4-[(6-chloro-1,3-benzothiazol-2-yl)oxy]-1-[3-(3-fluoro-5-methylphenyl)propanoyl]pyrrolidin-2-yl]-2-oxoethyl]-2-[(Z)-oct-1-enyl]cyclopropane-1-carboxylic acid?
trans-(1R,2S)-1-[2-[(2S,4R)-4-[(6-chloro-1,3-benzothiazol-2-yl)oxy]-1-[3-(3-fluoro-5-methylphenyl)propanoyl]pyrrolidin-2-yl]-2-oxoethyl]-2-[(Z)-oct-1-enyl]cyclopropane-1-carboxylic acid has a molecular weight of 655.23 g/mol, XLogP of 7.96, 15 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2S)-1-[2-[(2S,4R)-4-[(6-chloro-1,3-benzothiazol-2-yl)oxy]-1-[3-(3-fluoro-5-methylphenyl)propanoyl]pyrrolidin-2-yl]-2-oxoethyl]-2-[(Z)-oct-1-enyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 58176985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).