(2R)-1-[[(2S,4R)-4-(1,3-benzothiazol-2-yloxy)-1-[(2S)-3,3-dimethyl-2-[3-(trifluoromethyl)anilino]butanoyl]pyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylic acid;(2R)-1-[[(2S,4R)-1-[(2S)-3,3-dimethyl-2-[3-(trifluoromethyl)anilino]butanoyl]-4-(1-ethylbenzimidazol-2-yl)oxypyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylic acid;methane;trans-(1R,2R)-1-[[(2S,4R)-1-[(2S)-3,3-dimethyl-2-[3-(trifluoromethyl)anilino]butanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylic acid

C107H130F9N13O16S — CID 161135812

IUPAC(2R)-1-[[(2S,4R)-4-(1,3-benzothiazol-2-yloxy)-1-[(2S)-3,3-dimethyl-2-[3-(trifluoromethyl)anilino]butanoyl]pyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylic acid;(2R)-1-[[(2S,4R)-1-[(2S)-3,3-dimethyl-2-[3-(trifluoromethyl)anilino]butanoyl]-4-(1-ethylbenzimidazol-2-yl)oxypyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylic acid;methane;trans-(1R,2R)-1-[[(2S,4R)-1-[(2S)-3,3-dimethyl-2-[3-(trifluoromethyl)anilino]butanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylic acid
SMILESC.C.C.CC[C@@H]1CC1(NC(=O)[C@@H]1C[C@@H](Oc2nc3ccccc3n2CC)CN1C(=O)[C@@H](Nc1cccc(C(F)(F)F)c1)C(C)(C)C)C(=O)O.CC[C@@H]1CC1(NC(=O)[C@@H]1C[C@@H](Oc2nc3ccccc3s2)CN1C(=O)[C@@H](Nc1cccc(C(F)(F)F)c1)C(C)(C)C)C(=O)O.CC[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2cc(-c3ccccc3)nc3cc(OC)ccc23)CN1C(=O)[C@@H](Nc1cccc(C(F)(F)F)c1)C(C)(C)C)C(=O)O
InChIInChI=1S/C40H43F3N4O6.C33H40F3N5O5.C31H35F3N4O5S.3CH4/c1-6-24-21-39(24,37(50)51)46-35(48)32-19-28(22-47(32)36(49)34(38(2,3)4)44-26-14-10-13-25(17-26)40(41,42)43)53-33-20-30(23-11-8-7-9-12-23)45-31-18-27(52-5)15-16-29(31)33;1-6-19-17-32(19,29(44)45)39-27(42)25-16-22(46-30-38-23-13-8-9-14-24(23)40(30)7-2)18-41(25)28(43)26(31(3,4)5)37-21-12-10-11-20(15-21)33(34,35)36;1-5-17-15-30(17,27(41)42)37-25(39)22-14-20(43-28-36-21-11-6-7-12-23(21)44-28)16-38(22)26(40)24(29(2,3)4)35-19-10-8-9-18(13-19)31(32,33)34;;;/h7-18,20,24,28,32,34,44H,6,19,21-22H2,1-5H3,(H,46,48)(H,50,51);8-15,19,22,25-26,37H,6-7,16-18H2,1-5H3,(H,39,42)(H,44,45);6-13,17,20,22,24,35H,5,14-16H2,1-4H3,(H,37,39)(H,41,42);3*1H4/t24-,28-,32+,34-,39-;19-,22-,25+,26-,32?;17-,20-,22+,24-,30?;;;/m111.../s1
InChIKeyUMTWUVXBIGBADU-GQDORZDPSA-N
MW2057.34 g/mol
LogP19.96
Rot. Bonds30

About (2R)-1-[[(2S,4R)-4-(1,3-benzothiazol-2-yloxy)-1-[(2S)-3,3-dimethyl-2-[3-(trifluoromethyl)anilino]butanoyl]pyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylic acid;(2R)-1-[[(2S,4R)-1-[(2S)-3,3-dimethyl-2-[3-(trifluoromethyl)anilino]butanoyl]-4-(1-ethylbenzimidazol-2-yl)oxypyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylic acid;methane;trans-(1R,2R)-1-[[(2S,4R)-1-[(2S)-3,3-dimethyl-2-[3-(trifluoromethyl)anilino]butanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylic acid

(2R)-1-[[(2S,4R)-4-(1,3-benzothiazol-2-yloxy)-1-[(2S)-3,3-dimethyl-2-[3-(trifluoromethyl)anilino]butanoyl]pyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylic acid;(2R)-1-[[(2S,4R)-1-[(2S)-3,3-dimethyl-2-[3-(trifluoromethyl)anilino]butanoyl]-4-(1-ethylbenzimidazol-2-yl)oxypyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylic acid;methane;trans-(1R,2R)-1-[[(2S,4R)-1-[(2S)-3,3-dimethyl-2-[3-(trifluoromethyl)anilino]butanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylic acid (PubChem CID 161135812) has the molecular formula C107H130F9N13O16S and a molecular weight of 2057.34 g/mol. Its IUPAC name is (2R)-1-[[(2S,4R)-4-(1,3-benzothiazol-2-yloxy)-1-[(2S)-3,3-dimethyl-2-[3-(trifluoromethyl)anilino]butanoyl]pyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylic acid;(2R)-1-[[(2S,4R)-1-[(2S)-3,3-dimethyl-2-[3-(trifluoromethyl)anilino]butanoyl]-4-(1-ethylbenzimidazol-2-yl)oxypyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylic acid;methane;trans-(1R,2R)-1-[[(2S,4R)-1-[(2S)-3,3-dimethyl-2-[3-(trifluoromethyl)anilino]butanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name(2R)-1-[[(2S,4R)-4-(1,3-benzothiazol-2-yloxy)-1-[(2S)-3,3-dimethyl-2-[3-(trifluoromethyl)anilino]butanoyl]pyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylic acid;(2R)-1-[[(2S,4R)-1-[(2S)-3,3-dimethyl-2-[3-(trifluoromethyl)anilino]butanoyl]-4-(1-ethylbenzimidazol-2-yl)oxypyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylic acid;methane;trans-(1R,2R)-1-[[(2S,4R)-1-[(2S)-3,3-dimethyl-2-[3-(trifluoromethyl)anilino]butanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylic acid
PubChem CID161135812
Molecular FormulaC107H130F9N13O16S
Molecular Weight2057.34 g/mol
Exact Mass2055.93
IUPAC Name(2R)-1-[[(2S,4R)-4-(1,3-benzothiazol-2-yloxy)-1-[(2S)-3,3-dimethyl-2-[3-(trifluoromethyl)anilino]butanoyl]pyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylic acid;(2R)-1-[[(2S,4R)-1-[(2S)-3,3-dimethyl-2-[3-(trifluoromethyl)anilino]butanoyl]-4-(1-ethylbenzimidazol-2-yl)oxypyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylic acid;methane;trans-(1R,2R)-1-[[(2S,4R)-1-[(2S)-3,3-dimethyl-2-[3-(trifluoromethyl)anilino]butanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylic acid
SMILESC.C.C.CC[C@@H]1CC1(NC(=O)[C@@H]1C[C@@H](Oc2nc3ccccc3n2CC)CN1C(=O)[C@@H](Nc1cccc(C(F)(F)F)c1)C(C)(C)C)C(=O)O.CC[C@@H]1CC1(NC(=O)[C@@H]1C[C@@H](Oc2nc3ccccc3s2)CN1C(=O)[C@@H](Nc1cccc(C(F)(F)F)c1)C(C)(C)C)C(=O)O.CC[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2cc(-c3ccccc3)nc3cc(OC)ccc23)CN1C(=O)[C@@H](Nc1cccc(C(F)(F)F)c1)C(C)(C)C)C(=O)O
InChIInChI=1S/C40H43F3N4O6.C33H40F3N5O5.C31H35F3N4O5S.3CH4/c1-6-24-21-39(24,37(50)51)46-35(48)32-19-28(22-47(32)36(49)34(38(2,3)4)44-26-14-10-13-25(17-26)40(41,42)43)53-33-20-30(23-11-8-7-9-12-23)45-31-18-27(52-5)15-16-29(31)33;1-6-19-17-32(19,29(44)45)39-27(42)25-16-22(46-30-38-23-13-8-9-14-24(23)40(30)7-2)18-41(25)28(43)26(31(3,4)5)37-21-12-10-11-20(15-21)33(34,35)36;1-5-17-15-30(17,27(41)42)37-25(39)22-14-20(43-28-36-21-11-6-7-12-23(21)44-28)16-38(22)26(40)24(29(2,3)4)35-19-10-8-9-18(13-19)31(32,33)34;;;/h7-18,20,24,28,32,34,44H,6,19,21-22H2,1-5H3,(H,46,48)(H,50,51);8-15,19,22,25-26,37H,6-7,16-18H2,1-5H3,(H,39,42)(H,44,45);6-13,17,20,22,24,35H,5,14-16H2,1-4H3,(H,37,39)(H,41,42);3*1H4/t24-,28-,32+,34-,39-;19-,22-,25+,26-,32?;17-,20-,22+,24-,30?;;;/m111.../s1
InChIKeyUMTWUVXBIGBADU-GQDORZDPSA-N
XLogP19.96
TPSA376.74 Ų
H-Bond Donors9
H-Bond Acceptors21
Rotatable Bonds30
Heavy Atoms146
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002057.34
LogP ≤ 519.96
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1021

Analyze (2R)-1-[[(2S,4R)-4-(1,3-benzothiazol-2-yloxy)-1-[(2S)-3,3-dimethyl-2-[3-(trifluoromethyl)anilino]butanoyl]pyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylic acid;(2R)-1-[[(2S,4R)-1-[(2S)-3,3-dimethyl-2-[3-(trifluoromethyl)anilino]butanoyl]-4-(1-ethylbenzimidazol-2-yl)oxypyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylic acid;methane;trans-(1R,2R)-1-[[(2S,4R)-1-[(2S)-3,3-dimethyl-2-[3-(trifluoromethyl)anilino]butanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-1-[[(2S,4R)-4-(1,3-benzothiazol-2-yloxy)-1-[(2S)-3,3-dimethyl-2-[3-(trifluoromethyl)anilino]butanoyl]pyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylic acid;(2R)-1-[[(2S,4R)-1-[(2S)-3,3-dimethyl-2-[3-(trifluoromethyl)anilino]butanoyl]-4-(1-ethylbenzimidazol-2-yl)oxypyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylic acid;methane;trans-(1R,2R)-1-[[(2S,4R)-1-[(2S)-3,3-dimethyl-2-[3-(trifluoromethyl)anilino]butanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylic acid?
The IUPAC name of (2R)-1-[[(2S,4R)-4-(1,3-benzothiazol-2-yloxy)-1-[(2S)-3,3-dimethyl-2-[3-(trifluoromethyl)anilino]butanoyl]pyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylic acid;(2R)-1-[[(2S,4R)-1-[(2S)-3,3-dimethyl-2-[3-(trifluoromethyl)anilino]butanoyl]-4-(1-ethylbenzimidazol-2-yl)oxypyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylic acid;methane;trans-(1R,2R)-1-[[(2S,4R)-1-[(2S)-3,3-dimethyl-2-[3-(trifluoromethyl)anilino]butanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylic acid (CID 161135812) is (2R)-1-[[(2S,4R)-4-(1,3-benzothiazol-2-yloxy)-1-[(2S)-3,3-dimethyl-2-[3-(trifluoromethyl)anilino]butanoyl]pyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylic acid;(2R)-1-[[(2S,4R)-1-[(2S)-3,3-dimethyl-2-[3-(trifluoromethyl)anilino]butanoyl]-4-(1-ethylbenzimidazol-2-yl)oxypyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylic acid;methane;trans-(1R,2R)-1-[[(2S,4R)-1-[(2S)-3,3-dimethyl-2-[3-(trifluoromethyl)anilino]butanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylic acid.
What is the SMILES notation for (2R)-1-[[(2S,4R)-4-(1,3-benzothiazol-2-yloxy)-1-[(2S)-3,3-dimethyl-2-[3-(trifluoromethyl)anilino]butanoyl]pyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylic acid;(2R)-1-[[(2S,4R)-1-[(2S)-3,3-dimethyl-2-[3-(trifluoromethyl)anilino]butanoyl]-4-(1-ethylbenzimidazol-2-yl)oxypyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylic acid;methane;trans-(1R,2R)-1-[[(2S,4R)-1-[(2S)-3,3-dimethyl-2-[3-(trifluoromethyl)anilino]butanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylic acid?
The canonical SMILES for (2R)-1-[[(2S,4R)-4-(1,3-benzothiazol-2-yloxy)-1-[(2S)-3,3-dimethyl-2-[3-(trifluoromethyl)anilino]butanoyl]pyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylic acid;(2R)-1-[[(2S,4R)-1-[(2S)-3,3-dimethyl-2-[3-(trifluoromethyl)anilino]butanoyl]-4-(1-ethylbenzimidazol-2-yl)oxypyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylic acid;methane;trans-(1R,2R)-1-[[(2S,4R)-1-[(2S)-3,3-dimethyl-2-[3-(trifluoromethyl)anilino]butanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylic acid is C.C.C.CC[C@@H]1CC1(NC(=O)[C@@H]1C[C@@H](Oc2nc3ccccc3n2CC)CN1C(=O)[C@@H](Nc1cccc(C(F)(F)F)c1)C(C)(C)C)C(=O)O.CC[C@@H]1CC1(NC(=O)[C@@H]1C[C@@H](Oc2nc3ccccc3s2)CN1C(=O)[C@@H](Nc1cccc(C(F)(F)F)c1)C(C)(C)C)C(=O)O.CC[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2cc(-c3ccccc3)nc3cc(OC)ccc23)CN1C(=O)[C@@H](Nc1cccc(C(F)(F)F)c1)C(C)(C)C)C(=O)O.
What is the InChIKey of (2R)-1-[[(2S,4R)-4-(1,3-benzothiazol-2-yloxy)-1-[(2S)-3,3-dimethyl-2-[3-(trifluoromethyl)anilino]butanoyl]pyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylic acid;(2R)-1-[[(2S,4R)-1-[(2S)-3,3-dimethyl-2-[3-(trifluoromethyl)anilino]butanoyl]-4-(1-ethylbenzimidazol-2-yl)oxypyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylic acid;methane;trans-(1R,2R)-1-[[(2S,4R)-1-[(2S)-3,3-dimethyl-2-[3-(trifluoromethyl)anilino]butanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylic acid?
The InChIKey is UMTWUVXBIGBADU-GQDORZDPSA-N. The full InChI is InChI=1S/C40H43F3N4O6.C33H40F3N5O5.C31H35F3N4O5S.3CH4/c1-6-24-21-39(24,37(50)51)46-35(48)32-19-28(22-47(32)36(49)34(38(2,3)4)44-26-14-10-13-25(17-26)40(41,42)43)53-33-20-30(23-11-8-7-9-12-23)45-31-18-27(52-5)15-16-29(31)33;1-6-19-17-32(19,29(44)45)39-27(42)25-16-22(46-30-38-23-13-8-9-14-24(23)40(30)7-2)18-41(25)28(43)26(31(3,4)5)37-21-12-10-11-20(15-21)33(34,35)36;1-5-17-15-30(17,27(41)42)37-25(39)22-14-20(43-28-36-21-11-6-7-12-23(21)44-28)16-38(22)26(40)24(29(2,3)4)35-19-10-8-9-18(13-19)31(32,33)34;;;/h7-18,20,24,28,32,34,44H,6,19,21-22H2,1-5H3,(H,46,48)(H,50,51);8-15,19,22,25-26,37H,6-7,16-18H2,1-5H3,(H,39,42)(H,44,45);6-13,17,20,22,24,35H,5,14-16H2,1-4H3,(H,37,39)(H,41,42);3*1H4/t24-,28-,32+,34-,39-;19-,22-,25+,26-,32?;17-,20-,22+,24-,30?;;;/m111.../s1.
What are the key properties of (2R)-1-[[(2S,4R)-4-(1,3-benzothiazol-2-yloxy)-1-[(2S)-3,3-dimethyl-2-[3-(trifluoromethyl)anilino]butanoyl]pyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylic acid;(2R)-1-[[(2S,4R)-1-[(2S)-3,3-dimethyl-2-[3-(trifluoromethyl)anilino]butanoyl]-4-(1-ethylbenzimidazol-2-yl)oxypyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylic acid;methane;trans-(1R,2R)-1-[[(2S,4R)-1-[(2S)-3,3-dimethyl-2-[3-(trifluoromethyl)anilino]butanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylic acid?
(2R)-1-[[(2S,4R)-4-(1,3-benzothiazol-2-yloxy)-1-[(2S)-3,3-dimethyl-2-[3-(trifluoromethyl)anilino]butanoyl]pyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylic acid;(2R)-1-[[(2S,4R)-1-[(2S)-3,3-dimethyl-2-[3-(trifluoromethyl)anilino]butanoyl]-4-(1-ethylbenzimidazol-2-yl)oxypyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylic acid;methane;trans-(1R,2R)-1-[[(2S,4R)-1-[(2S)-3,3-dimethyl-2-[3-(trifluoromethyl)anilino]butanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylic acid has a molecular weight of 2057.34 g/mol, XLogP of 19.96, 30 rotatable bonds, 9 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[[(2S,4R)-4-(1,3-benzothiazol-2-yloxy)-1-[(2S)-3,3-dimethyl-2-[3-(trifluoromethyl)anilino]butanoyl]pyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylic acid;(2R)-1-[[(2S,4R)-1-[(2S)-3,3-dimethyl-2-[3-(trifluoromethyl)anilino]butanoyl]-4-(1-ethylbenzimidazol-2-yl)oxypyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylic acid;methane;trans-(1R,2R)-1-[[(2S,4R)-1-[(2S)-3,3-dimethyl-2-[3-(trifluoromethyl)anilino]butanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 161135812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).