trans-(1S,2S)-2-[(Z)-9-[(2S)-2-carbamoyl-4-isoquinolin-1-yloxypyrrolidin-1-yl]-8-[3-fluoro-5-(trifluoromethyl)anilino]-9-oxonon-1-enyl]cyclopropane-1-carboxylic acid

C34H36F4N4O5 — CID 143897867

IUPACtrans-(1S,2S)-2-[(Z)-9-[(2S)-2-carbamoyl-4-isoquinolin-1-yloxypyrrolidin-1-yl]-8-[3-fluoro-5-(trifluoromethyl)anilino]-9-oxonon-1-enyl]cyclopropane-1-carboxylic acid
SMILESNC(=O)[C@@H]1CC(Oc2nccc3ccccc23)CN1C(=O)C(CCCCC/C=C\[C@@H]1C[C@@H]1C(=O)O)Nc1cc(F)cc(C(F)(F)F)c1
InChIInChI=1S/C34H36F4N4O5/c35-23-15-22(34(36,37)38)16-24(17-23)41-28(11-5-3-1-2-4-9-21-14-27(21)33(45)46)32(44)42-19-25(18-29(42)30(39)43)47-31-26-10-7-6-8-20(26)12-13-40-31/h4,6-10,12-13,15-17,21,25,27-29,41H,1-3,5,11,14,18-19H2,(H2,39,43)(H,45,46)/b9-4-/t21-,25?,27+,28?,29+/m1/s1
InChIKeyDZUMHEFRVSRLGA-ZKBUZPJISA-N
MW656.68 g/mol
LogP5.93
Rot. Bonds14

About trans-(1S,2S)-2-[(Z)-9-[(2S)-2-carbamoyl-4-isoquinolin-1-yloxypyrrolidin-1-yl]-8-[3-fluoro-5-(trifluoromethyl)anilino]-9-oxonon-1-enyl]cyclopropane-1-carboxylic acid

trans-(1S,2S)-2-[(Z)-9-[(2S)-2-carbamoyl-4-isoquinolin-1-yloxypyrrolidin-1-yl]-8-[3-fluoro-5-(trifluoromethyl)anilino]-9-oxonon-1-enyl]cyclopropane-1-carboxylic acid (PubChem CID 143897867) has the molecular formula C34H36F4N4O5 and a molecular weight of 656.68 g/mol. Its IUPAC name is trans-(1S,2S)-2-[(Z)-9-[(2S)-2-carbamoyl-4-isoquinolin-1-yloxypyrrolidin-1-yl]-8-[3-fluoro-5-(trifluoromethyl)anilino]-9-oxonon-1-enyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1S,2S)-2-[(Z)-9-[(2S)-2-carbamoyl-4-isoquinolin-1-yloxypyrrolidin-1-yl]-8-[3-fluoro-5-(trifluoromethyl)anilino]-9-oxonon-1-enyl]cyclopropane-1-carboxylic acid
PubChem CID143897867
Molecular FormulaC34H36F4N4O5
Molecular Weight656.68 g/mol
Exact Mass656.26
IUPAC Nametrans-(1S,2S)-2-[(Z)-9-[(2S)-2-carbamoyl-4-isoquinolin-1-yloxypyrrolidin-1-yl]-8-[3-fluoro-5-(trifluoromethyl)anilino]-9-oxonon-1-enyl]cyclopropane-1-carboxylic acid
SMILESNC(=O)[C@@H]1CC(Oc2nccc3ccccc23)CN1C(=O)C(CCCCC/C=C\[C@@H]1C[C@@H]1C(=O)O)Nc1cc(F)cc(C(F)(F)F)c1
InChIInChI=1S/C34H36F4N4O5/c35-23-15-22(34(36,37)38)16-24(17-23)41-28(11-5-3-1-2-4-9-21-14-27(21)33(45)46)32(44)42-19-25(18-29(42)30(39)43)47-31-26-10-7-6-8-20(26)12-13-40-31/h4,6-10,12-13,15-17,21,25,27-29,41H,1-3,5,11,14,18-19H2,(H2,39,43)(H,45,46)/b9-4-/t21-,25?,27+,28?,29+/m1/s1
InChIKeyDZUMHEFRVSRLGA-ZKBUZPJISA-N
XLogP5.93
TPSA134.85 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.68
LogP ≤ 55.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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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
trans-(1S,2S)-2-[(Z,8S)-8-(3-tert-butylanilino)-9-[(2S,4R)-2-carbamoyl-4-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)oxypyrrolidin-1-yl]-9-oxonon-1-enyl]cyclopropane-1-carboxylic acid
CID 70831883
(2S,4R)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[(2S)-2-[3-fluoro-5-(trifluoromethyl)anilino]-3,3-dimethylbutanoyl]-4-isoquinolin-1-yloxypyrrolidine-2-carboxamide
CID 59319289
2-[(Z,8S)-9-[(4R)-2-carbamoyl-4-(8-chloro-2-ethylquinolin-4-yl)oxypyrrolidin-1-yl]-9-oxo-8-(pentoxycarbonylamino)non-1-enyl]cyclopropane-1-carboxylic acid;ethane
CID 143081155
trans-(1S,2S)-2-[(Z)-9-[(2S)-2-carbamoyl-4-[2-(2-methylpyrazol-3-yl)thieno[3,2-d]pyrimidin-4-yl]oxypyrrolidin-1-yl]-8-[(2-cyclopentylacetyl)amino]-9-oxonon-1-enyl]cyclopropane-1-carboxylic acid
CID 143216069
1-[2-[3-(1,1-difluorobut-2-enyl)-5-fluoroanilino]-3,3-dimethylbutanoyl]-N-[2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-4-isoquinolin-1-yloxypyrrolidine-2-carboxamide
CID 91141000
trans-(1S,2S)-2-[(Z,8S)-8-(3-bicyclo[3.1.0]hexanyloxycarbonylamino)-9-[(2S,4R)-2-carbamoyl-4-[8-chloro-2-cyclopropyl-7-(2-morpholin-4-ylethoxy)quinolin-4-yl]oxypyrrolidin-1-yl]-9-oxonon-1-enyl]cyclopropane-1-carboxylic acid
CID 129195161
4-(4-amino-1-propan-2-ylbenzimidazol-2-yl)oxy-1-[2-anilino-9-[2-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]non-8-enoyl]pyrrolidine-2-carboxamide
CID 123341967
ethyl 2-[9-[2-carbamoyl-4-(1-phenylbenzimidazol-5-yl)oxypyrrolidin-1-yl]-8-[(2-methylpropan-2-yl)oxycarbonylamino]-9-oxonon-1-enyl]cyclopropane-1-carboxylate
CID 123561567
(2S,4R)-1-[(Z,2S)-9-[(1S,2S)-2-(cyclopropylsulfonylcarbamoyl)cyclopropyl]-2-[(2,2,2-trifluoroacetyl)amino]non-8-enoyl]-4-[[2-(4-methoxyphenyl)-[1]benzofuro[3,2-b]pyridin-4-yl]oxy]pyrrolidine-2-carboxamide
CID 121382207
(2S)-1-[(Z,2S)-9-[(1S,2S)-2-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-2-[4-(trifluoromethyl)anilino]non-8-enoyl]pyrrolidine-2-carboxamide
CID 70831628
(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

Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-2-[(Z)-9-[(2S)-2-carbamoyl-4-isoquinolin-1-yloxypyrrolidin-1-yl]-8-[3-fluoro-5-(trifluoromethyl)anilino]-9-oxonon-1-enyl]cyclopropane-1-carboxylic acid?
The IUPAC name of trans-(1S,2S)-2-[(Z)-9-[(2S)-2-carbamoyl-4-isoquinolin-1-yloxypyrrolidin-1-yl]-8-[3-fluoro-5-(trifluoromethyl)anilino]-9-oxonon-1-enyl]cyclopropane-1-carboxylic acid (CID 143897867) is trans-(1S,2S)-2-[(Z)-9-[(2S)-2-carbamoyl-4-isoquinolin-1-yloxypyrrolidin-1-yl]-8-[3-fluoro-5-(trifluoromethyl)anilino]-9-oxonon-1-enyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for trans-(1S,2S)-2-[(Z)-9-[(2S)-2-carbamoyl-4-isoquinolin-1-yloxypyrrolidin-1-yl]-8-[3-fluoro-5-(trifluoromethyl)anilino]-9-oxonon-1-enyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for trans-(1S,2S)-2-[(Z)-9-[(2S)-2-carbamoyl-4-isoquinolin-1-yloxypyrrolidin-1-yl]-8-[3-fluoro-5-(trifluoromethyl)anilino]-9-oxonon-1-enyl]cyclopropane-1-carboxylic acid is NC(=O)[C@@H]1CC(Oc2nccc3ccccc23)CN1C(=O)C(CCCCC/C=C\[C@@H]1C[C@@H]1C(=O)O)Nc1cc(F)cc(C(F)(F)F)c1.
What is the InChIKey of trans-(1S,2S)-2-[(Z)-9-[(2S)-2-carbamoyl-4-isoquinolin-1-yloxypyrrolidin-1-yl]-8-[3-fluoro-5-(trifluoromethyl)anilino]-9-oxonon-1-enyl]cyclopropane-1-carboxylic acid?
The InChIKey is DZUMHEFRVSRLGA-ZKBUZPJISA-N. The full InChI is InChI=1S/C34H36F4N4O5/c35-23-15-22(34(36,37)38)16-24(17-23)41-28(11-5-3-1-2-4-9-21-14-27(21)33(45)46)32(44)42-19-25(18-29(42)30(39)43)47-31-26-10-7-6-8-20(26)12-13-40-31/h4,6-10,12-13,15-17,21,25,27-29,41H,1-3,5,11,14,18-19H2,(H2,39,43)(H,45,46)/b9-4-/t21-,25?,27+,28?,29+/m1/s1.
What are the key properties of trans-(1S,2S)-2-[(Z)-9-[(2S)-2-carbamoyl-4-isoquinolin-1-yloxypyrrolidin-1-yl]-8-[3-fluoro-5-(trifluoromethyl)anilino]-9-oxonon-1-enyl]cyclopropane-1-carboxylic acid?
trans-(1S,2S)-2-[(Z)-9-[(2S)-2-carbamoyl-4-isoquinolin-1-yloxypyrrolidin-1-yl]-8-[3-fluoro-5-(trifluoromethyl)anilino]-9-oxonon-1-enyl]cyclopropane-1-carboxylic acid has a molecular weight of 656.68 g/mol, XLogP of 5.93, 14 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-2-[(Z)-9-[(2S)-2-carbamoyl-4-isoquinolin-1-yloxypyrrolidin-1-yl]-8-[3-fluoro-5-(trifluoromethyl)anilino]-9-oxonon-1-enyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 143897867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).