(2S,4R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;[3-(4-aminophenyl)-7H-cyclopenta[b]pyridin-5-yl]-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]methanone;(3-bromo-7H-cyclopenta[b]pyridin-5-yl)-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]methanone;tert-butyl 5-chloro-5-oxopentanoate;tert-butyl 5-[4-[5-[2,6-difluoro-3-(propylsulfonylmethyl)benzoyl]-7H-cyclopenta[b]pyridin-3-yl]anilino]-5-oxopentanoate;tert-butyl N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate;5-[4-[5-[2,6-difluoro-3-(propylsulfonylmethyl)benzoyl]-7H-cyclopenta[b]pyridin-3-yl]anilino]-5-oxopentanoic acid;N-[4-[5-[2,6-difluoro-3-(propylsulfonylmethyl)benzoyl]-7H-cyclopenta[b]pyridin-3-yl]phenyl]-N'-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]pentanediamide;oxolane

C212H237BBrClF10N18O37S7 — CID 160916197

IUPAC(2S,4R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;[3-(4-aminophenyl)-7H-cyclopenta[b]pyridin-5-yl]-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]methanone;(3-bromo-7H-cyclopenta[b]pyridin-5-yl)-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]methanone;tert-butyl 5-chloro-5-oxopentanoate;tert-butyl 5-[4-[5-[2,6-difluoro-3-(propylsulfonylmethyl)benzoyl]-7H-cyclopenta[b]pyridin-3-yl]anilino]-5-oxopentanoate;tert-butyl N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate;5-[4-[5-[2,6-difluoro-3-(propylsulfonylmethyl)benzoyl]-7H-cyclopenta[b]pyridin-3-yl]anilino]-5-oxopentanoic acid;N-[4-[5-[2,6-difluoro-3-(propylsulfonylmethyl)benzoyl]-7H-cyclopenta[b]pyridin-3-yl]phenyl]-N'-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]pentanediamide;oxolane
SMILESC1CCOC1.CC(C)(C)OC(=O)CCCC(=O)Cl.CC(C)(C)OC(=O)Nc1ccc(B2OC(C)(C)C(C)(C)O2)cc1.CCCS(=O)(=O)Cc1ccc(F)c(C(=O)C2=CCc3ncc(-c4ccc(N)cc4)cc32)c1F.CCCS(=O)(=O)Cc1ccc(F)c(C(=O)C2=CCc3ncc(-c4ccc(NC(=O)CCCC(=O)N[C@H](C(=O)N5C[C@H](O)C[C@H]5C(=O)NCc5ccc(-c6scnc6C)cc5)C(C)(C)C)cc4)cc32)c1F.CCCS(=O)(=O)Cc1ccc(F)c(C(=O)C2=CCc3ncc(-c4ccc(NC(=O)CCCC(=O)O)cc4)cc32)c1F.CCCS(=O)(=O)Cc1ccc(F)c(C(=O)C2=CCc3ncc(-c4ccc(NC(=O)CCCC(=O)OC(C)(C)C)cc4)cc32)c1F.CCCS(=O)(=O)Cc1ccc(F)c(C(=O)C2=CCc3ncc(Br)cc32)c1F.Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](N)C(C)(C)C)cc1
InChIInChI=1S/C52H56F2N6O8S2.C34H36F2N2O6S.C30H28F2N2O6S.C25H22F2N2O3S.C22H30N4O3S.C19H16BrF2NO3S.C17H26BNO4.C9H15ClO3.C4H8O/c1-6-22-70(67,68)28-34-16-20-40(53)45(46(34)54)47(64)38-19-21-41-39(38)23-35(26-55-41)32-14-17-36(18-15-32)58-43(62)8-7-9-44(63)59-49(52(3,4)5)51(66)60-27-37(61)24-42(60)50(65)56-25-31-10-12-33(13-11-31)48-30(2)57-29-69-48;1-5-17-45(42,43)20-22-11-15-27(35)31(32(22)36)33(41)25-14-16-28-26(25)18-23(19-37-28)21-9-12-24(13-10-21)38-29(39)7-6-8-30(40)44-34(2,3)4;1-2-14-41(39,40)17-19-8-12-24(31)28(29(19)32)30(38)22-11-13-25-23(22)15-20(16-33-25)18-6-9-21(10-7-18)34-26(35)4-3-5-27(36)37;1-2-11-33(31,32)14-16-5-9-21(26)23(24(16)27)25(30)19-8-10-22-20(19)12-17(13-29-22)15-3-6-18(28)7-4-15;1-13-18(30-12-25-13)15-7-5-14(6-8-15)10-24-20(28)17-9-16(27)11-26(17)21(29)19(23)22(2,3)4;1-2-7-27(25,26)10-11-3-5-15(21)17(18(11)22)19(24)13-4-6-16-14(13)8-12(20)9-23-16;1-15(2,3)21-14(20)19-13-10-8-12(9-11-13)18-22-16(4,5)17(6,7)23-18;1-9(2,3)13-8(12)6-4-5-7(10)11;1-2-4-5-3-1/h10-20,23,26,29,37,42,49,61H,6-9,21-22,24-25,27-28H2,1-5H3,(H,56,65)(H,58,62)(H,59,63);9-15,18-19H,5-8,16-17,20H2,1-4H3,(H,38,39);6-12,15-16H,2-5,13-14,17H2,1H3,(H,34,35)(H,36,37);3-9,12-13H,2,10-11,14,28H2,1H3;5-8,12,16-17,19,27H,9-11,23H2,1-4H3,(H,24,28);3-5,8-9H,2,6-7,10H2,1H3;8-11H,1-7H3,(H,19,20);4-6H2,1-3H3;1-4H2/t37-,42+,49-;;;;16-,17+,19-;;;;/m1...1..../s1
InChIKeySRKXGEZZUXBEPV-WFMIINLGSA-N
MW4169.93 g/mol
LogP37.00
Rot. Bonds66

About (2S,4R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;[3-(4-aminophenyl)-7H-cyclopenta[b]pyridin-5-yl]-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]methanone;(3-bromo-7H-cyclopenta[b]pyridin-5-yl)-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]methanone;tert-butyl 5-chloro-5-oxopentanoate;tert-butyl 5-[4-[5-[2,6-difluoro-3-(propylsulfonylmethyl)benzoyl]-7H-cyclopenta[b]pyridin-3-yl]anilino]-5-oxopentanoate;tert-butyl N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate;5-[4-[5-[2,6-difluoro-3-(propylsulfonylmethyl)benzoyl]-7H-cyclopenta[b]pyridin-3-yl]anilino]-5-oxopentanoic acid;N-[4-[5-[2,6-difluoro-3-(propylsulfonylmethyl)benzoyl]-7H-cyclopenta[b]pyridin-3-yl]phenyl]-N'-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]pentanediamide;oxolane

(2S,4R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;[3-(4-aminophenyl)-7H-cyclopenta[b]pyridin-5-yl]-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]methanone;(3-bromo-7H-cyclopenta[b]pyridin-5-yl)-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]methanone;tert-butyl 5-chloro-5-oxopentanoate;tert-butyl 5-[4-[5-[2,6-difluoro-3-(propylsulfonylmethyl)benzoyl]-7H-cyclopenta[b]pyridin-3-yl]anilino]-5-oxopentanoate;tert-butyl N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate;5-[4-[5-[2,6-difluoro-3-(propylsulfonylmethyl)benzoyl]-7H-cyclopenta[b]pyridin-3-yl]anilino]-5-oxopentanoic acid;N-[4-[5-[2,6-difluoro-3-(propylsulfonylmethyl)benzoyl]-7H-cyclopenta[b]pyridin-3-yl]phenyl]-N'-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]pentanediamide;oxolane (PubChem CID 160916197) has the molecular formula C212H237BBrClF10N18O37S7 and a molecular weight of 4169.93 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;[3-(4-aminophenyl)-7H-cyclopenta[b]pyridin-5-yl]-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]methanone;(3-bromo-7H-cyclopenta[b]pyridin-5-yl)-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]methanone;tert-butyl 5-chloro-5-oxopentanoate;tert-butyl 5-[4-[5-[2,6-difluoro-3-(propylsulfonylmethyl)benzoyl]-7H-cyclopenta[b]pyridin-3-yl]anilino]-5-oxopentanoate;tert-butyl N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate;5-[4-[5-[2,6-difluoro-3-(propylsulfonylmethyl)benzoyl]-7H-cyclopenta[b]pyridin-3-yl]anilino]-5-oxopentanoic acid;N-[4-[5-[2,6-difluoro-3-(propylsulfonylmethyl)benzoyl]-7H-cyclopenta[b]pyridin-3-yl]phenyl]-N'-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]pentanediamide;oxolane.

Molecular Properties

Compound Name(2S,4R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;[3-(4-aminophenyl)-7H-cyclopenta[b]pyridin-5-yl]-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]methanone;(3-bromo-7H-cyclopenta[b]pyridin-5-yl)-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]methanone;tert-butyl 5-chloro-5-oxopentanoate;tert-butyl 5-[4-[5-[2,6-difluoro-3-(propylsulfonylmethyl)benzoyl]-7H-cyclopenta[b]pyridin-3-yl]anilino]-5-oxopentanoate;tert-butyl N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate;5-[4-[5-[2,6-difluoro-3-(propylsulfonylmethyl)benzoyl]-7H-cyclopenta[b]pyridin-3-yl]anilino]-5-oxopentanoic acid;N-[4-[5-[2,6-difluoro-3-(propylsulfonylmethyl)benzoyl]-7H-cyclopenta[b]pyridin-3-yl]phenyl]-N'-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]pentanediamide;oxolane
PubChem CID160916197
Molecular FormulaC212H237BBrClF10N18O37S7
Molecular Weight4169.93 g/mol
Exact Mass4165.41
IUPAC Name(2S,4R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;[3-(4-aminophenyl)-7H-cyclopenta[b]pyridin-5-yl]-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]methanone;(3-bromo-7H-cyclopenta[b]pyridin-5-yl)-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]methanone;tert-butyl 5-chloro-5-oxopentanoate;tert-butyl 5-[4-[5-[2,6-difluoro-3-(propylsulfonylmethyl)benzoyl]-7H-cyclopenta[b]pyridin-3-yl]anilino]-5-oxopentanoate;tert-butyl N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate;5-[4-[5-[2,6-difluoro-3-(propylsulfonylmethyl)benzoyl]-7H-cyclopenta[b]pyridin-3-yl]anilino]-5-oxopentanoic acid;N-[4-[5-[2,6-difluoro-3-(propylsulfonylmethyl)benzoyl]-7H-cyclopenta[b]pyridin-3-yl]phenyl]-N'-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]pentanediamide;oxolane
SMILESC1CCOC1.CC(C)(C)OC(=O)CCCC(=O)Cl.CC(C)(C)OC(=O)Nc1ccc(B2OC(C)(C)C(C)(C)O2)cc1.CCCS(=O)(=O)Cc1ccc(F)c(C(=O)C2=CCc3ncc(-c4ccc(N)cc4)cc32)c1F.CCCS(=O)(=O)Cc1ccc(F)c(C(=O)C2=CCc3ncc(-c4ccc(NC(=O)CCCC(=O)N[C@H](C(=O)N5C[C@H](O)C[C@H]5C(=O)NCc5ccc(-c6scnc6C)cc5)C(C)(C)C)cc4)cc32)c1F.CCCS(=O)(=O)Cc1ccc(F)c(C(=O)C2=CCc3ncc(-c4ccc(NC(=O)CCCC(=O)O)cc4)cc32)c1F.CCCS(=O)(=O)Cc1ccc(F)c(C(=O)C2=CCc3ncc(-c4ccc(NC(=O)CCCC(=O)OC(C)(C)C)cc4)cc32)c1F.CCCS(=O)(=O)Cc1ccc(F)c(C(=O)C2=CCc3ncc(Br)cc32)c1F.Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](N)C(C)(C)C)cc1
InChIInChI=1S/C52H56F2N6O8S2.C34H36F2N2O6S.C30H28F2N2O6S.C25H22F2N2O3S.C22H30N4O3S.C19H16BrF2NO3S.C17H26BNO4.C9H15ClO3.C4H8O/c1-6-22-70(67,68)28-34-16-20-40(53)45(46(34)54)47(64)38-19-21-41-39(38)23-35(26-55-41)32-14-17-36(18-15-32)58-43(62)8-7-9-44(63)59-49(52(3,4)5)51(66)60-27-37(61)24-42(60)50(65)56-25-31-10-12-33(13-11-31)48-30(2)57-29-69-48;1-5-17-45(42,43)20-22-11-15-27(35)31(32(22)36)33(41)25-14-16-28-26(25)18-23(19-37-28)21-9-12-24(13-10-21)38-29(39)7-6-8-30(40)44-34(2,3)4;1-2-14-41(39,40)17-19-8-12-24(31)28(29(19)32)30(38)22-11-13-25-23(22)15-20(16-33-25)18-6-9-21(10-7-18)34-26(35)4-3-5-27(36)37;1-2-11-33(31,32)14-16-5-9-21(26)23(24(16)27)25(30)19-8-10-22-20(19)12-17(13-29-22)15-3-6-18(28)7-4-15;1-13-18(30-12-25-13)15-7-5-14(6-8-15)10-24-20(28)17-9-16(27)11-26(17)21(29)19(23)22(2,3)4;1-2-7-27(25,26)10-11-3-5-15(21)17(18(11)22)19(24)13-4-6-16-14(13)8-12(20)9-23-16;1-15(2,3)21-14(20)19-13-10-8-12(9-11-13)18-22-16(4,5)17(6,7)23-18;1-9(2,3)13-8(12)6-4-5-7(10)11;1-2-4-5-3-1/h10-20,23,26,29,37,42,49,61H,6-9,21-22,24-25,27-28H2,1-5H3,(H,56,65)(H,58,62)(H,59,63);9-15,18-19H,5-8,16-17,20H2,1-4H3,(H,38,39);6-12,15-16H,2-5,13-14,17H2,1H3,(H,34,35)(H,36,37);3-9,12-13H,2,10-11,14,28H2,1H3;5-8,12,16-17,19,27H,9-11,23H2,1-4H3,(H,24,28);3-5,8-9H,2,6-7,10H2,1H3;8-11H,1-7H3,(H,19,20);4-6H2,1-3H3;1-4H2/t37-,42+,49-;;;;16-,17+,19-;;;;/m1...1..../s1
InChIKeySRKXGEZZUXBEPV-WFMIINLGSA-N
XLogP37.00
TPSA826.99 Ų
H-Bond Donors12
H-Bond Acceptors47
Rotatable Bonds66
Heavy Atoms287
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004169.93
LogP ≤ 537.00
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1047

Analyze (2S,4R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;[3-(4-aminophenyl)-7H-cyclopenta[b]pyridin-5-yl]-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]methanone;(3-bromo-7H-cyclopenta[b]pyridin-5-yl)-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]methanone;tert-butyl 5-chloro-5-oxopentanoate;tert-butyl 5-[4-[5-[2,6-difluoro-3-(propylsulfonylmethyl)benzoyl]-7H-cyclopenta[b]pyridin-3-yl]anilino]-5-oxopentanoate;tert-butyl N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate;5-[4-[5-[2,6-difluoro-3-(propylsulfonylmethyl)benzoyl]-7H-cyclopenta[b]pyridin-3-yl]anilino]-5-oxopentanoic acid;N-[4-[5-[2,6-difluoro-3-(propylsulfonylmethyl)benzoyl]-7H-cyclopenta[b]pyridin-3-yl]phenyl]-N'-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]pentanediamide;oxolane with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;[3-(4-aminophenyl)-7H-cyclopenta[b]pyridin-5-yl]-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]methanone;(3-bromo-7H-cyclopenta[b]pyridin-5-yl)-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]methanone;tert-butyl 5-chloro-5-oxopentanoate;tert-butyl 5-[4-[5-[2,6-difluoro-3-(propylsulfonylmethyl)benzoyl]-7H-cyclopenta[b]pyridin-3-yl]anilino]-5-oxopentanoate;tert-butyl N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate;5-[4-[5-[2,6-difluoro-3-(propylsulfonylmethyl)benzoyl]-7H-cyclopenta[b]pyridin-3-yl]anilino]-5-oxopentanoic acid;N-[4-[5-[2,6-difluoro-3-(propylsulfonylmethyl)benzoyl]-7H-cyclopenta[b]pyridin-3-yl]phenyl]-N'-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]pentanediamide;oxolane?
The IUPAC name of (2S,4R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;[3-(4-aminophenyl)-7H-cyclopenta[b]pyridin-5-yl]-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]methanone;(3-bromo-7H-cyclopenta[b]pyridin-5-yl)-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]methanone;tert-butyl 5-chloro-5-oxopentanoate;tert-butyl 5-[4-[5-[2,6-difluoro-3-(propylsulfonylmethyl)benzoyl]-7H-cyclopenta[b]pyridin-3-yl]anilino]-5-oxopentanoate;tert-butyl N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate;5-[4-[5-[2,6-difluoro-3-(propylsulfonylmethyl)benzoyl]-7H-cyclopenta[b]pyridin-3-yl]anilino]-5-oxopentanoic acid;N-[4-[5-[2,6-difluoro-3-(propylsulfonylmethyl)benzoyl]-7H-cyclopenta[b]pyridin-3-yl]phenyl]-N'-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]pentanediamide;oxolane (CID 160916197) is (2S,4R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;[3-(4-aminophenyl)-7H-cyclopenta[b]pyridin-5-yl]-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]methanone;(3-bromo-7H-cyclopenta[b]pyridin-5-yl)-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]methanone;tert-butyl 5-chloro-5-oxopentanoate;tert-butyl 5-[4-[5-[2,6-difluoro-3-(propylsulfonylmethyl)benzoyl]-7H-cyclopenta[b]pyridin-3-yl]anilino]-5-oxopentanoate;tert-butyl N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate;5-[4-[5-[2,6-difluoro-3-(propylsulfonylmethyl)benzoyl]-7H-cyclopenta[b]pyridin-3-yl]anilino]-5-oxopentanoic acid;N-[4-[5-[2,6-difluoro-3-(propylsulfonylmethyl)benzoyl]-7H-cyclopenta[b]pyridin-3-yl]phenyl]-N'-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]pentanediamide;oxolane.
What is the SMILES notation for (2S,4R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;[3-(4-aminophenyl)-7H-cyclopenta[b]pyridin-5-yl]-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]methanone;(3-bromo-7H-cyclopenta[b]pyridin-5-yl)-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]methanone;tert-butyl 5-chloro-5-oxopentanoate;tert-butyl 5-[4-[5-[2,6-difluoro-3-(propylsulfonylmethyl)benzoyl]-7H-cyclopenta[b]pyridin-3-yl]anilino]-5-oxopentanoate;tert-butyl N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate;5-[4-[5-[2,6-difluoro-3-(propylsulfonylmethyl)benzoyl]-7H-cyclopenta[b]pyridin-3-yl]anilino]-5-oxopentanoic acid;N-[4-[5-[2,6-difluoro-3-(propylsulfonylmethyl)benzoyl]-7H-cyclopenta[b]pyridin-3-yl]phenyl]-N'-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]pentanediamide;oxolane?
The canonical SMILES for (2S,4R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;[3-(4-aminophenyl)-7H-cyclopenta[b]pyridin-5-yl]-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]methanone;(3-bromo-7H-cyclopenta[b]pyridin-5-yl)-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]methanone;tert-butyl 5-chloro-5-oxopentanoate;tert-butyl 5-[4-[5-[2,6-difluoro-3-(propylsulfonylmethyl)benzoyl]-7H-cyclopenta[b]pyridin-3-yl]anilino]-5-oxopentanoate;tert-butyl N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate;5-[4-[5-[2,6-difluoro-3-(propylsulfonylmethyl)benzoyl]-7H-cyclopenta[b]pyridin-3-yl]anilino]-5-oxopentanoic acid;N-[4-[5-[2,6-difluoro-3-(propylsulfonylmethyl)benzoyl]-7H-cyclopenta[b]pyridin-3-yl]phenyl]-N'-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]pentanediamide;oxolane is C1CCOC1.CC(C)(C)OC(=O)CCCC(=O)Cl.CC(C)(C)OC(=O)Nc1ccc(B2OC(C)(C)C(C)(C)O2)cc1.CCCS(=O)(=O)Cc1ccc(F)c(C(=O)C2=CCc3ncc(-c4ccc(N)cc4)cc32)c1F.CCCS(=O)(=O)Cc1ccc(F)c(C(=O)C2=CCc3ncc(-c4ccc(NC(=O)CCCC(=O)N[C@H](C(=O)N5C[C@H](O)C[C@H]5C(=O)NCc5ccc(-c6scnc6C)cc5)C(C)(C)C)cc4)cc32)c1F.CCCS(=O)(=O)Cc1ccc(F)c(C(=O)C2=CCc3ncc(-c4ccc(NC(=O)CCCC(=O)O)cc4)cc32)c1F.CCCS(=O)(=O)Cc1ccc(F)c(C(=O)C2=CCc3ncc(-c4ccc(NC(=O)CCCC(=O)OC(C)(C)C)cc4)cc32)c1F.CCCS(=O)(=O)Cc1ccc(F)c(C(=O)C2=CCc3ncc(Br)cc32)c1F.Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](N)C(C)(C)C)cc1.
What is the InChIKey of (2S,4R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;[3-(4-aminophenyl)-7H-cyclopenta[b]pyridin-5-yl]-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]methanone;(3-bromo-7H-cyclopenta[b]pyridin-5-yl)-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]methanone;tert-butyl 5-chloro-5-oxopentanoate;tert-butyl 5-[4-[5-[2,6-difluoro-3-(propylsulfonylmethyl)benzoyl]-7H-cyclopenta[b]pyridin-3-yl]anilino]-5-oxopentanoate;tert-butyl N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate;5-[4-[5-[2,6-difluoro-3-(propylsulfonylmethyl)benzoyl]-7H-cyclopenta[b]pyridin-3-yl]anilino]-5-oxopentanoic acid;N-[4-[5-[2,6-difluoro-3-(propylsulfonylmethyl)benzoyl]-7H-cyclopenta[b]pyridin-3-yl]phenyl]-N'-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]pentanediamide;oxolane?
The InChIKey is SRKXGEZZUXBEPV-WFMIINLGSA-N. The full InChI is InChI=1S/C52H56F2N6O8S2.C34H36F2N2O6S.C30H28F2N2O6S.C25H22F2N2O3S.C22H30N4O3S.C19H16BrF2NO3S.C17H26BNO4.C9H15ClO3.C4H8O/c1-6-22-70(67,68)28-34-16-20-40(53)45(46(34)54)47(64)38-19-21-41-39(38)23-35(26-55-41)32-14-17-36(18-15-32)58-43(62)8-7-9-44(63)59-49(52(3,4)5)51(66)60-27-37(61)24-42(60)50(65)56-25-31-10-12-33(13-11-31)48-30(2)57-29-69-48;1-5-17-45(42,43)20-22-11-15-27(35)31(32(22)36)33(41)25-14-16-28-26(25)18-23(19-37-28)21-9-12-24(13-10-21)38-29(39)7-6-8-30(40)44-34(2,3)4;1-2-14-41(39,40)17-19-8-12-24(31)28(29(19)32)30(38)22-11-13-25-23(22)15-20(16-33-25)18-6-9-21(10-7-18)34-26(35)4-3-5-27(36)37;1-2-11-33(31,32)14-16-5-9-21(26)23(24(16)27)25(30)19-8-10-22-20(19)12-17(13-29-22)15-3-6-18(28)7-4-15;1-13-18(30-12-25-13)15-7-5-14(6-8-15)10-24-20(28)17-9-16(27)11-26(17)21(29)19(23)22(2,3)4;1-2-7-27(25,26)10-11-3-5-15(21)17(18(11)22)19(24)13-4-6-16-14(13)8-12(20)9-23-16;1-15(2,3)21-14(20)19-13-10-8-12(9-11-13)18-22-16(4,5)17(6,7)23-18;1-9(2,3)13-8(12)6-4-5-7(10)11;1-2-4-5-3-1/h10-20,23,26,29,37,42,49,61H,6-9,21-22,24-25,27-28H2,1-5H3,(H,56,65)(H,58,62)(H,59,63);9-15,18-19H,5-8,16-17,20H2,1-4H3,(H,38,39);6-12,15-16H,2-5,13-14,17H2,1H3,(H,34,35)(H,36,37);3-9,12-13H,2,10-11,14,28H2,1H3;5-8,12,16-17,19,27H,9-11,23H2,1-4H3,(H,24,28);3-5,8-9H,2,6-7,10H2,1H3;8-11H,1-7H3,(H,19,20);4-6H2,1-3H3;1-4H2/t37-,42+,49-;;;;16-,17+,19-;;;;/m1...1..../s1.
What are the key properties of (2S,4R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;[3-(4-aminophenyl)-7H-cyclopenta[b]pyridin-5-yl]-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]methanone;(3-bromo-7H-cyclopenta[b]pyridin-5-yl)-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]methanone;tert-butyl 5-chloro-5-oxopentanoate;tert-butyl 5-[4-[5-[2,6-difluoro-3-(propylsulfonylmethyl)benzoyl]-7H-cyclopenta[b]pyridin-3-yl]anilino]-5-oxopentanoate;tert-butyl N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate;5-[4-[5-[2,6-difluoro-3-(propylsulfonylmethyl)benzoyl]-7H-cyclopenta[b]pyridin-3-yl]anilino]-5-oxopentanoic acid;N-[4-[5-[2,6-difluoro-3-(propylsulfonylmethyl)benzoyl]-7H-cyclopenta[b]pyridin-3-yl]phenyl]-N'-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]pentanediamide;oxolane?
(2S,4R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;[3-(4-aminophenyl)-7H-cyclopenta[b]pyridin-5-yl]-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]methanone;(3-bromo-7H-cyclopenta[b]pyridin-5-yl)-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]methanone;tert-butyl 5-chloro-5-oxopentanoate;tert-butyl 5-[4-[5-[2,6-difluoro-3-(propylsulfonylmethyl)benzoyl]-7H-cyclopenta[b]pyridin-3-yl]anilino]-5-oxopentanoate;tert-butyl N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate;5-[4-[5-[2,6-difluoro-3-(propylsulfonylmethyl)benzoyl]-7H-cyclopenta[b]pyridin-3-yl]anilino]-5-oxopentanoic acid;N-[4-[5-[2,6-difluoro-3-(propylsulfonylmethyl)benzoyl]-7H-cyclopenta[b]pyridin-3-yl]phenyl]-N'-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]pentanediamide;oxolane has a molecular weight of 4169.93 g/mol, XLogP of 37.00, 66 rotatable bonds, 12 hydrogen bond donors, and 47 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;[3-(4-aminophenyl)-7H-cyclopenta[b]pyridin-5-yl]-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]methanone;(3-bromo-7H-cyclopenta[b]pyridin-5-yl)-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]methanone;tert-butyl 5-chloro-5-oxopentanoate;tert-butyl 5-[4-[5-[2,6-difluoro-3-(propylsulfonylmethyl)benzoyl]-7H-cyclopenta[b]pyridin-3-yl]anilino]-5-oxopentanoate;tert-butyl N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate;5-[4-[5-[2,6-difluoro-3-(propylsulfonylmethyl)benzoyl]-7H-cyclopenta[b]pyridin-3-yl]anilino]-5-oxopentanoic acid;N-[4-[5-[2,6-difluoro-3-(propylsulfonylmethyl)benzoyl]-7H-cyclopenta[b]pyridin-3-yl]phenyl]-N'-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]pentanediamide;oxolane is sourced from PubChem (CID 160916197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).