trans-(1R,2S)-2-ethenyl-1-[[(2S,4R)-1-[(2S)-2-[3-fluoro-5-(trifluoromethyl)anilino]octanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid

C26H33F4N3O5 — CID 162586214

IUPACtrans-(1R,2S)-2-ethenyl-1-[[(2S,4R)-1-[(2S)-2-[3-fluoro-5-(trifluoromethyl)anilino]octanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid
SMILESC=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@H](CCCCCC)Nc1cc(F)cc(C(F)(F)F)c1)C(=O)O
InChIInChI=1S/C26H33F4N3O5/c1-3-5-6-7-8-20(31-18-10-16(26(28,29)30)9-17(27)11-18)23(36)33-14-19(34)12-21(33)22(35)32-25(24(37)38)13-15(25)4-2/h4,9-11,15,19-21,31,34H,2-3,5-8,12-14H2,1H3,(H,32,35)(H,37,38)/t15-,19-,20+,21+,25-/m1/s1
InChIKeyAJFHMJLCJYZXLP-VTOGDGFCSA-N
MW543.56 g/mol
LogP3.70
Rot. Bonds12

About trans-(1R,2S)-2-ethenyl-1-[[(2S,4R)-1-[(2S)-2-[3-fluoro-5-(trifluoromethyl)anilino]octanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid

trans-(1R,2S)-2-ethenyl-1-[[(2S,4R)-1-[(2S)-2-[3-fluoro-5-(trifluoromethyl)anilino]octanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid (PubChem CID 162586214) has the molecular formula C26H33F4N3O5 and a molecular weight of 543.56 g/mol. Its IUPAC name is trans-(1R,2S)-2-ethenyl-1-[[(2S,4R)-1-[(2S)-2-[3-fluoro-5-(trifluoromethyl)anilino]octanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1R,2S)-2-ethenyl-1-[[(2S,4R)-1-[(2S)-2-[3-fluoro-5-(trifluoromethyl)anilino]octanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid
PubChem CID162586214
Molecular FormulaC26H33F4N3O5
Molecular Weight543.56 g/mol
Exact Mass543.24
IUPAC Nametrans-(1R,2S)-2-ethenyl-1-[[(2S,4R)-1-[(2S)-2-[3-fluoro-5-(trifluoromethyl)anilino]octanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid
SMILESC=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@H](CCCCCC)Nc1cc(F)cc(C(F)(F)F)c1)C(=O)O
InChIInChI=1S/C26H33F4N3O5/c1-3-5-6-7-8-20(31-18-10-16(26(28,29)30)9-17(27)11-18)23(36)33-14-19(34)12-21(33)22(35)32-25(24(37)38)13-15(25)4-2/h4,9-11,15,19-21,31,34H,2-3,5-8,12-14H2,1H3,(H,32,35)(H,37,38)/t15-,19-,20+,21+,25-/m1/s1
InChIKeyAJFHMJLCJYZXLP-VTOGDGFCSA-N
XLogP3.70
TPSA118.97 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.56
LogP ≤ 53.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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-(1R,2S)-1-[[(2S)-1-[(2S)-2-(cyclopropanecarbonylamino)octanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid
CID 163843954
(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
1-[[1-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-[[3-(trifluoromethyl)phenyl]carbamoyloxy]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid
CID 23571450
(2S,4R)-2-[[(1S,2R)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]-4-hydroxypyrrolidine-1-carboxylic acid
CID 90874771
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
cis-(1R,2R)-2-ethenyl-1-[[(2S,4R)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]-4-quinolin-4-yloxypyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid
CID 11678926
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
2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-prop-2-enoxypentanoic acid;trans-ethyl (1R,2S)-2-ethenyl-1-[[(2S,4R)-4-hydroxy-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-prop-2-enoxypentanoyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylate;trans-ethyl (1R,2S)-2-ethenyl-1-[[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylate;hydrochloride
CID 162037818
trans-(1R,2S)-1-[[(3S)-6-(3-chlorophenoxy)-2-[(2S)-3,3-dimethyl-2-[3-(trifluoromethyl)anilino]butanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid
CID 59319438
cis-(1S,2S)-1-[[(2S,4R)-1-[(2R)-2-[3,3-dimethylbutanoyl(hydroxy)amino]-3-methylbutanoyl]-4-(fluoren-9-ylideneamino)oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid
CID 25168096
tert-butyl 2-[[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]-4-hydroxypyrrolidine-1-carboxylate
CID 67288043
[(3R,5S)-5-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-1-[(2S)-2-(4-fluoroanilino)non-8-enoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate
CID 68795075

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2S)-2-ethenyl-1-[[(2S,4R)-1-[(2S)-2-[3-fluoro-5-(trifluoromethyl)anilino]octanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid?
The IUPAC name of trans-(1R,2S)-2-ethenyl-1-[[(2S,4R)-1-[(2S)-2-[3-fluoro-5-(trifluoromethyl)anilino]octanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid (CID 162586214) is trans-(1R,2S)-2-ethenyl-1-[[(2S,4R)-1-[(2S)-2-[3-fluoro-5-(trifluoromethyl)anilino]octanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid.
What is the SMILES notation for trans-(1R,2S)-2-ethenyl-1-[[(2S,4R)-1-[(2S)-2-[3-fluoro-5-(trifluoromethyl)anilino]octanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid?
The canonical SMILES for trans-(1R,2S)-2-ethenyl-1-[[(2S,4R)-1-[(2S)-2-[3-fluoro-5-(trifluoromethyl)anilino]octanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid is C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@H](CCCCCC)Nc1cc(F)cc(C(F)(F)F)c1)C(=O)O.
What is the InChIKey of trans-(1R,2S)-2-ethenyl-1-[[(2S,4R)-1-[(2S)-2-[3-fluoro-5-(trifluoromethyl)anilino]octanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid?
The InChIKey is AJFHMJLCJYZXLP-VTOGDGFCSA-N. The full InChI is InChI=1S/C26H33F4N3O5/c1-3-5-6-7-8-20(31-18-10-16(26(28,29)30)9-17(27)11-18)23(36)33-14-19(34)12-21(33)22(35)32-25(24(37)38)13-15(25)4-2/h4,9-11,15,19-21,31,34H,2-3,5-8,12-14H2,1H3,(H,32,35)(H,37,38)/t15-,19-,20+,21+,25-/m1/s1.
What are the key properties of trans-(1R,2S)-2-ethenyl-1-[[(2S,4R)-1-[(2S)-2-[3-fluoro-5-(trifluoromethyl)anilino]octanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid?
trans-(1R,2S)-2-ethenyl-1-[[(2S,4R)-1-[(2S)-2-[3-fluoro-5-(trifluoromethyl)anilino]octanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid has a molecular weight of 543.56 g/mol, XLogP of 3.70, 12 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2S)-2-ethenyl-1-[[(2S,4R)-1-[(2S)-2-[3-fluoro-5-(trifluoromethyl)anilino]octanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 162586214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).