bis((2S,4R)-1-[(2S)-2-(3-carbamoylanilino)-3,3-dimethylbutanoyl]-4-(7-chloro-4-methoxyisoquinolin-1-yl)oxy-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]pyrrolidine-2-carboxamide);(2S,4R)-1-[(2R)-2-(3-carbamoylanilino)-3,3-dimethylbutanoyl]-4-(7-chloro-4-methoxyisoquinolin-1-yl)oxy-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]pyrrolidine-2-carboxamide;(2S,4R)-4-(7-chloro-4-methoxyisoquinolin-1-yl)oxy-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[(2S)-3,3-dimethyl-2-[3-(2-phenylpropan-2-ylcarbamoyl)anilino]butanoyl]pyrrolidine-2-carboxamide

C157H182Cl4N24O32S4 — CID 160665446

IUPACbis((2S,4R)-1-[(2S)-2-(3-carbamoylanilino)-3,3-dimethylbutanoyl]-4-(7-chloro-4-methoxyisoquinolin-1-yl)oxy-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]pyrrolidine-2-carboxamide);(2S,4R)-1-[(2R)-2-(3-carbamoylanilino)-3,3-dimethylbutanoyl]-4-(7-chloro-4-methoxyisoquinolin-1-yl)oxy-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]pyrrolidine-2-carboxamide;(2S,4R)-4-(7-chloro-4-methoxyisoquinolin-1-yl)oxy-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[(2S)-3,3-dimethyl-2-[3-(2-phenylpropan-2-ylcarbamoyl)anilino]butanoyl]pyrrolidine-2-carboxamide
SMILESC=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2ncc(OC)c3ccc(Cl)cc23)CN1C(=O)[C@@H](Nc1cccc(C(=O)NC(C)(C)c2ccccc2)c1)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1.C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2ncc(OC)c3ccc(Cl)cc23)CN1C(=O)[C@@H](Nc1cccc(C(N)=O)c1)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1.C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2ncc(OC)c3ccc(Cl)cc23)CN1C(=O)[C@@H](Nc1cccc(C(N)=O)c1)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1.C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2ncc(OC)c3ccc(Cl)cc23)CN1C(=O)[C@H](Nc1cccc(C(N)=O)c1)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1
InChIInChI=1S/C46H53ClN6O8S.3C37H43ClN6O8S/c1-8-28-24-46(28,43(57)52-62(58,59)33-18-19-33)51-40(55)36-23-32(61-41-35-22-30(47)17-20-34(35)37(60-7)25-48-41)26-53(36)42(56)38(44(2,3)4)49-31-16-12-13-27(21-31)39(54)50-45(5,6)29-14-10-9-11-15-29;3*1-6-21-17-37(21,35(48)43-53(49,50)25-11-12-25)42-32(46)28-16-24(52-33-27-15-22(38)10-13-26(27)29(51-5)18-40-33)19-44(28)34(47)30(36(2,3)4)41-23-9-7-8-20(14-23)31(39)45/h8-17,20-22,25,28,32-33,36,38,49H,1,18-19,23-24,26H2,2-7H3,(H,50,54)(H,51,55)(H,52,57);3*6-10,13-15,18,21,24-25,28,30,41H,1,11-12,16-17,19H2,2-5H3,(H2,39,45)(H,42,46)(H,43,48)/t28-,32-,36+,38-,46-;21-,24-,28+,30+,37-;2*21-,24-,28+,30-,37-/m1111/s1
InChIKeyRMFRTXSEMDZDEU-RUKKAKHUSA-N
MW3187.40 g/mol
LogP16.73
Rot. Bonds54

About bis((2S,4R)-1-[(2S)-2-(3-carbamoylanilino)-3,3-dimethylbutanoyl]-4-(7-chloro-4-methoxyisoquinolin-1-yl)oxy-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]pyrrolidine-2-carboxamide);(2S,4R)-1-[(2R)-2-(3-carbamoylanilino)-3,3-dimethylbutanoyl]-4-(7-chloro-4-methoxyisoquinolin-1-yl)oxy-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]pyrrolidine-2-carboxamide;(2S,4R)-4-(7-chloro-4-methoxyisoquinolin-1-yl)oxy-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[(2S)-3,3-dimethyl-2-[3-(2-phenylpropan-2-ylcarbamoyl)anilino]butanoyl]pyrrolidine-2-carboxamide

bis((2S,4R)-1-[(2S)-2-(3-carbamoylanilino)-3,3-dimethylbutanoyl]-4-(7-chloro-4-methoxyisoquinolin-1-yl)oxy-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]pyrrolidine-2-carboxamide);(2S,4R)-1-[(2R)-2-(3-carbamoylanilino)-3,3-dimethylbutanoyl]-4-(7-chloro-4-methoxyisoquinolin-1-yl)oxy-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]pyrrolidine-2-carboxamide;(2S,4R)-4-(7-chloro-4-methoxyisoquinolin-1-yl)oxy-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[(2S)-3,3-dimethyl-2-[3-(2-phenylpropan-2-ylcarbamoyl)anilino]butanoyl]pyrrolidine-2-carboxamide (PubChem CID 160665446) has the molecular formula C157H182Cl4N24O32S4 and a molecular weight of 3187.40 g/mol. Its IUPAC name is bis((2S,4R)-1-[(2S)-2-(3-carbamoylanilino)-3,3-dimethylbutanoyl]-4-(7-chloro-4-methoxyisoquinolin-1-yl)oxy-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]pyrrolidine-2-carboxamide);(2S,4R)-1-[(2R)-2-(3-carbamoylanilino)-3,3-dimethylbutanoyl]-4-(7-chloro-4-methoxyisoquinolin-1-yl)oxy-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]pyrrolidine-2-carboxamide;(2S,4R)-4-(7-chloro-4-methoxyisoquinolin-1-yl)oxy-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[(2S)-3,3-dimethyl-2-[3-(2-phenylpropan-2-ylcarbamoyl)anilino]butanoyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Namebis((2S,4R)-1-[(2S)-2-(3-carbamoylanilino)-3,3-dimethylbutanoyl]-4-(7-chloro-4-methoxyisoquinolin-1-yl)oxy-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]pyrrolidine-2-carboxamide);(2S,4R)-1-[(2R)-2-(3-carbamoylanilino)-3,3-dimethylbutanoyl]-4-(7-chloro-4-methoxyisoquinolin-1-yl)oxy-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]pyrrolidine-2-carboxamide;(2S,4R)-4-(7-chloro-4-methoxyisoquinolin-1-yl)oxy-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[(2S)-3,3-dimethyl-2-[3-(2-phenylpropan-2-ylcarbamoyl)anilino]butanoyl]pyrrolidine-2-carboxamide
PubChem CID160665446
Molecular FormulaC157H182Cl4N24O32S4
Molecular Weight3187.40 g/mol
Exact Mass3183.10
IUPAC Namebis((2S,4R)-1-[(2S)-2-(3-carbamoylanilino)-3,3-dimethylbutanoyl]-4-(7-chloro-4-methoxyisoquinolin-1-yl)oxy-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]pyrrolidine-2-carboxamide);(2S,4R)-1-[(2R)-2-(3-carbamoylanilino)-3,3-dimethylbutanoyl]-4-(7-chloro-4-methoxyisoquinolin-1-yl)oxy-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]pyrrolidine-2-carboxamide;(2S,4R)-4-(7-chloro-4-methoxyisoquinolin-1-yl)oxy-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[(2S)-3,3-dimethyl-2-[3-(2-phenylpropan-2-ylcarbamoyl)anilino]butanoyl]pyrrolidine-2-carboxamide
SMILESC=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2ncc(OC)c3ccc(Cl)cc23)CN1C(=O)[C@@H](Nc1cccc(C(=O)NC(C)(C)c2ccccc2)c1)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1.C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2ncc(OC)c3ccc(Cl)cc23)CN1C(=O)[C@@H](Nc1cccc(C(N)=O)c1)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1.C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2ncc(OC)c3ccc(Cl)cc23)CN1C(=O)[C@@H](Nc1cccc(C(N)=O)c1)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1.C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2ncc(OC)c3ccc(Cl)cc23)CN1C(=O)[C@H](Nc1cccc(C(N)=O)c1)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1
InChIInChI=1S/C46H53ClN6O8S.3C37H43ClN6O8S/c1-8-28-24-46(28,43(57)52-62(58,59)33-18-19-33)51-40(55)36-23-32(61-41-35-22-30(47)17-20-34(35)37(60-7)25-48-41)26-53(36)42(56)38(44(2,3)4)49-31-16-12-13-27(21-31)39(54)50-45(5,6)29-14-10-9-11-15-29;3*1-6-21-17-37(21,35(48)43-53(49,50)25-11-12-25)42-32(46)28-16-24(52-33-27-15-22(38)10-13-26(27)29(51-5)18-40-33)19-44(28)34(47)30(36(2,3)4)41-23-9-7-8-20(14-23)31(39)45/h8-17,20-22,25,28,32-33,36,38,49H,1,18-19,23-24,26H2,2-7H3,(H,50,54)(H,51,55)(H,52,57);3*6-10,13-15,18,21,24-25,28,30,41H,1,11-12,16-17,19H2,2-5H3,(H2,39,45)(H,42,46)(H,43,48)/t28-,32-,36+,38-,46-;21-,24-,28+,30+,37-;2*21-,24-,28+,30-,37-/m1111/s1
InChIKeyRMFRTXSEMDZDEU-RUKKAKHUSA-N
XLogP16.73
TPSA782.49 Ų
H-Bond Donors16
H-Bond Acceptors40
Rotatable Bonds54
Heavy Atoms221
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003187.40
LogP ≤ 516.73
H-Bond Donors ≤ 516
H-Bond Acceptors ≤ 1040

Analyze bis((2S,4R)-1-[(2S)-2-(3-carbamoylanilino)-3,3-dimethylbutanoyl]-4-(7-chloro-4-methoxyisoquinolin-1-yl)oxy-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]pyrrolidine-2-carboxamide);(2S,4R)-1-[(2R)-2-(3-carbamoylanilino)-3,3-dimethylbutanoyl]-4-(7-chloro-4-methoxyisoquinolin-1-yl)oxy-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]pyrrolidine-2-carboxamide;(2S,4R)-4-(7-chloro-4-methoxyisoquinolin-1-yl)oxy-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[(2S)-3,3-dimethyl-2-[3-(2-phenylpropan-2-ylcarbamoyl)anilino]butanoyl]pyrrolidine-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S,4R)-1-[(2S)-2-(4-carbamoylanilino)-3,3-dimethylbutanoyl]-4-(7-chloro-4-methoxyisoquinolin-1-yl)oxy-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[(2R)-2-(4-carbamoylanilino)-3,3-dimethylbutanoyl]-4-(7-chloro-4-methoxyisoquinolin-1-yl)oxy-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]pyrrolidine-2-carboxamide
CID 161380194
(2S,4R)-4-(7-chloro-4-methoxyisoquinolin-1-yl)oxy-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[2-(3-fluoroanilino)-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide
CID 59423450
(2S,4R)-4-(7-chloro-4-methoxyisoquinolin-1-yl)oxy-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[(2S)-3,3-dimethyl-2-(4-sulfamoylanilino)butanoyl]pyrrolidine-2-carboxamide
CID 59423492
(2S,4R)-4-(7-chloro-4-methoxyisoquinolin-1-yl)oxy-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[(2S)-4-deuterio-2-(3-fluoroanilino)-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide
CID 141320125
(2S,4R)-1-[(2S)-2-[4-(tert-butylsulfamoyl)anilino]-3,3-dimethylbutanoyl]-4-(7-chloro-4-methoxyisoquinolin-1-yl)oxy-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]pyrrolidine-2-carboxamide
CID 59423457
(2S,4R)-N-[(2S)-2-(3-carbamoylanilino)-3,3-dimethylbutanoyl]-4-(7-chloro-4-methoxyisoquinolin-1-yl)oxy-1-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]pyrrolidine-2-carboxamide
CID 25064739
(2S,4R)-1-[(2S)-2-(4-carbamoylanilino)-3,3-dimethylbutanoyl]-4-(7-chloro-4-methoxyisoquinolin-1-yl)oxy-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]pyrrolidine-2-carboxamide
CID 70863642
(2S,4R)-4-(7-chloro-4-methoxyisoquinolin-1-yl)oxy-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[2-[(4,6-dimethyl-2-pyridinyl)amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide
CID 59423471
(2S,4R)-1-[(2S)-2-[3-(tert-butylcarbamoyl)anilino]-3,3-dimethylbutanoyl]-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-4-(7-iodo-4-methoxyisoquinolin-1-yl)oxypyrrolidine-2-carboxamide
CID 89043021
(2S,4R)-4-(7-chloro-4-methoxyisoquinolin-1-yl)oxy-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[(2S)-2-[[4-(2-fluorophenyl)-4,5-dihydro-1,3-thiazol-2-yl]amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide
CID 67477351
(2S,4R)-4-(7-chloro-4-methoxyisoquinolin-1-yl)oxy-1-[2-(3-cyanoanilino)-3,3-dimethylbutanoyl]-N-[(1S,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-iodocyclopropyl]pyrrolidine-2-carboxamide
CID 89042941
(2S,4R)-1-[2-(carbamothioylamino)-3,3-dimethylbutanoyl]-4-(7-chloro-4-methoxyisoquinolin-1-yl)oxy-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-(2,2-difluoroethyl)cyclopropyl]pyrrolidine-2-carboxamide
CID 87334023

Frequently Asked Questions

What is the IUPAC name of bis((2S,4R)-1-[(2S)-2-(3-carbamoylanilino)-3,3-dimethylbutanoyl]-4-(7-chloro-4-methoxyisoquinolin-1-yl)oxy-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]pyrrolidine-2-carboxamide);(2S,4R)-1-[(2R)-2-(3-carbamoylanilino)-3,3-dimethylbutanoyl]-4-(7-chloro-4-methoxyisoquinolin-1-yl)oxy-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]pyrrolidine-2-carboxamide;(2S,4R)-4-(7-chloro-4-methoxyisoquinolin-1-yl)oxy-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[(2S)-3,3-dimethyl-2-[3-(2-phenylpropan-2-ylcarbamoyl)anilino]butanoyl]pyrrolidine-2-carboxamide?
The IUPAC name of bis((2S,4R)-1-[(2S)-2-(3-carbamoylanilino)-3,3-dimethylbutanoyl]-4-(7-chloro-4-methoxyisoquinolin-1-yl)oxy-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]pyrrolidine-2-carboxamide);(2S,4R)-1-[(2R)-2-(3-carbamoylanilino)-3,3-dimethylbutanoyl]-4-(7-chloro-4-methoxyisoquinolin-1-yl)oxy-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]pyrrolidine-2-carboxamide;(2S,4R)-4-(7-chloro-4-methoxyisoquinolin-1-yl)oxy-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[(2S)-3,3-dimethyl-2-[3-(2-phenylpropan-2-ylcarbamoyl)anilino]butanoyl]pyrrolidine-2-carboxamide (CID 160665446) is bis((2S,4R)-1-[(2S)-2-(3-carbamoylanilino)-3,3-dimethylbutanoyl]-4-(7-chloro-4-methoxyisoquinolin-1-yl)oxy-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]pyrrolidine-2-carboxamide);(2S,4R)-1-[(2R)-2-(3-carbamoylanilino)-3,3-dimethylbutanoyl]-4-(7-chloro-4-methoxyisoquinolin-1-yl)oxy-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]pyrrolidine-2-carboxamide;(2S,4R)-4-(7-chloro-4-methoxyisoquinolin-1-yl)oxy-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[(2S)-3,3-dimethyl-2-[3-(2-phenylpropan-2-ylcarbamoyl)anilino]butanoyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for bis((2S,4R)-1-[(2S)-2-(3-carbamoylanilino)-3,3-dimethylbutanoyl]-4-(7-chloro-4-methoxyisoquinolin-1-yl)oxy-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]pyrrolidine-2-carboxamide);(2S,4R)-1-[(2R)-2-(3-carbamoylanilino)-3,3-dimethylbutanoyl]-4-(7-chloro-4-methoxyisoquinolin-1-yl)oxy-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]pyrrolidine-2-carboxamide;(2S,4R)-4-(7-chloro-4-methoxyisoquinolin-1-yl)oxy-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[(2S)-3,3-dimethyl-2-[3-(2-phenylpropan-2-ylcarbamoyl)anilino]butanoyl]pyrrolidine-2-carboxamide?
The canonical SMILES for bis((2S,4R)-1-[(2S)-2-(3-carbamoylanilino)-3,3-dimethylbutanoyl]-4-(7-chloro-4-methoxyisoquinolin-1-yl)oxy-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]pyrrolidine-2-carboxamide);(2S,4R)-1-[(2R)-2-(3-carbamoylanilino)-3,3-dimethylbutanoyl]-4-(7-chloro-4-methoxyisoquinolin-1-yl)oxy-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]pyrrolidine-2-carboxamide;(2S,4R)-4-(7-chloro-4-methoxyisoquinolin-1-yl)oxy-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[(2S)-3,3-dimethyl-2-[3-(2-phenylpropan-2-ylcarbamoyl)anilino]butanoyl]pyrrolidine-2-carboxamide is C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2ncc(OC)c3ccc(Cl)cc23)CN1C(=O)[C@@H](Nc1cccc(C(=O)NC(C)(C)c2ccccc2)c1)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1.C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2ncc(OC)c3ccc(Cl)cc23)CN1C(=O)[C@@H](Nc1cccc(C(N)=O)c1)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1.C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2ncc(OC)c3ccc(Cl)cc23)CN1C(=O)[C@@H](Nc1cccc(C(N)=O)c1)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1.C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2ncc(OC)c3ccc(Cl)cc23)CN1C(=O)[C@H](Nc1cccc(C(N)=O)c1)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1.
What is the InChIKey of bis((2S,4R)-1-[(2S)-2-(3-carbamoylanilino)-3,3-dimethylbutanoyl]-4-(7-chloro-4-methoxyisoquinolin-1-yl)oxy-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]pyrrolidine-2-carboxamide);(2S,4R)-1-[(2R)-2-(3-carbamoylanilino)-3,3-dimethylbutanoyl]-4-(7-chloro-4-methoxyisoquinolin-1-yl)oxy-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]pyrrolidine-2-carboxamide;(2S,4R)-4-(7-chloro-4-methoxyisoquinolin-1-yl)oxy-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[(2S)-3,3-dimethyl-2-[3-(2-phenylpropan-2-ylcarbamoyl)anilino]butanoyl]pyrrolidine-2-carboxamide?
The InChIKey is RMFRTXSEMDZDEU-RUKKAKHUSA-N. The full InChI is InChI=1S/C46H53ClN6O8S.3C37H43ClN6O8S/c1-8-28-24-46(28,43(57)52-62(58,59)33-18-19-33)51-40(55)36-23-32(61-41-35-22-30(47)17-20-34(35)37(60-7)25-48-41)26-53(36)42(56)38(44(2,3)4)49-31-16-12-13-27(21-31)39(54)50-45(5,6)29-14-10-9-11-15-29;3*1-6-21-17-37(21,35(48)43-53(49,50)25-11-12-25)42-32(46)28-16-24(52-33-27-15-22(38)10-13-26(27)29(51-5)18-40-33)19-44(28)34(47)30(36(2,3)4)41-23-9-7-8-20(14-23)31(39)45/h8-17,20-22,25,28,32-33,36,38,49H,1,18-19,23-24,26H2,2-7H3,(H,50,54)(H,51,55)(H,52,57);3*6-10,13-15,18,21,24-25,28,30,41H,1,11-12,16-17,19H2,2-5H3,(H2,39,45)(H,42,46)(H,43,48)/t28-,32-,36+,38-,46-;21-,24-,28+,30+,37-;2*21-,24-,28+,30-,37-/m1111/s1.
What are the key properties of bis((2S,4R)-1-[(2S)-2-(3-carbamoylanilino)-3,3-dimethylbutanoyl]-4-(7-chloro-4-methoxyisoquinolin-1-yl)oxy-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]pyrrolidine-2-carboxamide);(2S,4R)-1-[(2R)-2-(3-carbamoylanilino)-3,3-dimethylbutanoyl]-4-(7-chloro-4-methoxyisoquinolin-1-yl)oxy-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]pyrrolidine-2-carboxamide;(2S,4R)-4-(7-chloro-4-methoxyisoquinolin-1-yl)oxy-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[(2S)-3,3-dimethyl-2-[3-(2-phenylpropan-2-ylcarbamoyl)anilino]butanoyl]pyrrolidine-2-carboxamide?
bis((2S,4R)-1-[(2S)-2-(3-carbamoylanilino)-3,3-dimethylbutanoyl]-4-(7-chloro-4-methoxyisoquinolin-1-yl)oxy-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]pyrrolidine-2-carboxamide);(2S,4R)-1-[(2R)-2-(3-carbamoylanilino)-3,3-dimethylbutanoyl]-4-(7-chloro-4-methoxyisoquinolin-1-yl)oxy-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]pyrrolidine-2-carboxamide;(2S,4R)-4-(7-chloro-4-methoxyisoquinolin-1-yl)oxy-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[(2S)-3,3-dimethyl-2-[3-(2-phenylpropan-2-ylcarbamoyl)anilino]butanoyl]pyrrolidine-2-carboxamide has a molecular weight of 3187.40 g/mol, XLogP of 16.73, 54 rotatable bonds, 16 hydrogen bond donors, and 40 hydrogen bond acceptors.
Where does this data come from?
All data for bis((2S,4R)-1-[(2S)-2-(3-carbamoylanilino)-3,3-dimethylbutanoyl]-4-(7-chloro-4-methoxyisoquinolin-1-yl)oxy-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]pyrrolidine-2-carboxamide);(2S,4R)-1-[(2R)-2-(3-carbamoylanilino)-3,3-dimethylbutanoyl]-4-(7-chloro-4-methoxyisoquinolin-1-yl)oxy-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]pyrrolidine-2-carboxamide;(2S,4R)-4-(7-chloro-4-methoxyisoquinolin-1-yl)oxy-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[(2S)-3,3-dimethyl-2-[3-(2-phenylpropan-2-ylcarbamoyl)anilino]butanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 160665446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).