methyl N-[(2S)-1-[(2S)-2-[5-[4-[5-chloro-4-[[6-[(2R)-4-[(1S)-2,2-dimethylcyclopropanecarbonyl]-2-methylpiperazin-1-yl]pyridine-3-carbonyl]amino]-2-methylphenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-[4-[5-chloro-4-[[6-[(2R,5S)-2,5-dimethyl-4-(methylcarbamoyl)piperazin-1-yl]pyridine-3-carbonyl]amino]-2-methylphenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-[4-[5-chloro-4-[[6-[(2R,5S)-4-(1H-imidazole-5-carbonyl)-2,5-dimethylpiperazin-1-yl]pyridine-3-carbonyl]amino]-2-methylphenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-[4-[5-chloro-4-[[6-[(2R)-4-(1H-imidazole-5-carbonyl)-2-methylpiperazin-1-yl]pyridine-3-carbonyl]amino]-2-methylphenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C170H199Cl4N37O20 — CID 159861355

IUPACmethyl N-[(2S)-1-[(2S)-2-[5-[4-[5-chloro-4-[[6-[(2R)-4-[(1S)-2,2-dimethylcyclopropanecarbonyl]-2-methylpiperazin-1-yl]pyridine-3-carbonyl]amino]-2-methylphenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-[4-[5-chloro-4-[[6-[(2R,5S)-2,5-dimethyl-4-(methylcarbamoyl)piperazin-1-yl]pyridine-3-carbonyl]amino]-2-methylphenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-[4-[5-chloro-4-[[6-[(2R,5S)-4-(1H-imidazole-5-carbonyl)-2,5-dimethylpiperazin-1-yl]pyridine-3-carbonyl]amino]-2-methylphenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-[4-[5-chloro-4-[[6-[(2R)-4-(1H-imidazole-5-carbonyl)-2-methylpiperazin-1-yl]pyridine-3-carbonyl]amino]-2-methylphenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCNC(=O)N1C[C@@H](C)N(c2ccc(C(=O)Nc3cc(C)c(-c4ccc(-c5cnc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]5)cc4)cc3Cl)cn2)C[C@@H]1C.COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3cc(Cl)c(NC(=O)c4ccc(N5CCN(C(=O)[C@H]6CC6(C)C)C[C@H]5C)nc4)cc3C)cc2)[nH]1)C(C)C.COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3cc(Cl)c(NC(=O)c4ccc(N5CCN(C(=O)c6cnc[nH]6)C[C@H]5C)nc4)cc3C)cc2)[nH]1)C(C)C.COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3cc(Cl)c(NC(=O)c4ccc(N5C[C@H](C)N(C(=O)c6cnc[nH]6)C[C@H]5C)nc4)cc3C)cc2)[nH]1)C(C)C
InChIInChI=1S/C44H53ClN8O5.C43H49ClN10O5.C42H47ClN10O5.C41H50ClN9O5/c1-25(2)38(50-43(57)58-7)42(56)53-16-8-9-36(53)39-47-23-35(48-39)29-12-10-28(11-13-29)31-20-33(45)34(19-26(31)3)49-40(54)30-14-15-37(46-22-30)52-18-17-51(24-27(52)4)41(55)32-21-44(32,5)6;1-24(2)38(51-43(58)59-6)42(57)52-15-7-8-36(52)39-47-20-34(49-39)29-11-9-28(10-12-29)31-17-32(44)33(16-25(31)3)50-40(55)30-13-14-37(46-18-30)53-21-27(5)54(22-26(53)4)41(56)35-19-45-23-48-35;1-24(2)37(50-42(57)58-5)41(56)53-14-6-7-35(53)38-46-21-33(48-38)28-10-8-27(9-11-28)30-18-31(43)32(17-25(30)3)49-39(54)29-12-13-36(45-19-29)52-16-15-51(22-26(52)4)40(55)34-20-44-23-47-34;1-23(2)36(48-41(55)56-7)39(53)49-16-8-9-34(49)37-45-20-33(46-37)28-12-10-27(11-13-28)30-18-31(42)32(17-24(30)3)47-38(52)29-14-15-35(44-19-29)50-21-26(5)51(22-25(50)4)40(54)43-6/h10-15,19-20,22-23,25,27,32,36,38H,8-9,16-18,21,24H2,1-7H3,(H,47,48)(H,49,54)(H,50,57);9-14,16-20,23-24,26-27,36,38H,7-8,15,21-22H2,1-6H3,(H,45,48)(H,47,49)(H,50,55)(H,51,58);8-13,17-21,23-24,26,35,37H,6-7,14-16,22H2,1-5H3,(H,44,47)(H,46,48)(H,49,54)(H,50,57);10-15,17-20,23,25-26,34,36H,8-9,16,21-22H2,1-7H3,(H,43,54)(H,45,46)(H,47,52)(H,48,55)/t27-,32-,36+,38+;26-,27+,36+,38+;26-,35+,37+;25-,26+,34+,36+/m1111/s1
InChIKeyNREMKWXSYVCSFG-KYCFZQHHSA-N
MW3222.51 g/mol
LogP27.45
Rot. Bonds39

About methyl N-[(2S)-1-[(2S)-2-[5-[4-[5-chloro-4-[[6-[(2R)-4-[(1S)-2,2-dimethylcyclopropanecarbonyl]-2-methylpiperazin-1-yl]pyridine-3-carbonyl]amino]-2-methylphenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-[4-[5-chloro-4-[[6-[(2R,5S)-2,5-dimethyl-4-(methylcarbamoyl)piperazin-1-yl]pyridine-3-carbonyl]amino]-2-methylphenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-[4-[5-chloro-4-[[6-[(2R,5S)-4-(1H-imidazole-5-carbonyl)-2,5-dimethylpiperazin-1-yl]pyridine-3-carbonyl]amino]-2-methylphenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-[4-[5-chloro-4-[[6-[(2R)-4-(1H-imidazole-5-carbonyl)-2-methylpiperazin-1-yl]pyridine-3-carbonyl]amino]-2-methylphenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[(2S)-2-[5-[4-[5-chloro-4-[[6-[(2R)-4-[(1S)-2,2-dimethylcyclopropanecarbonyl]-2-methylpiperazin-1-yl]pyridine-3-carbonyl]amino]-2-methylphenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-[4-[5-chloro-4-[[6-[(2R,5S)-2,5-dimethyl-4-(methylcarbamoyl)piperazin-1-yl]pyridine-3-carbonyl]amino]-2-methylphenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-[4-[5-chloro-4-[[6-[(2R,5S)-4-(1H-imidazole-5-carbonyl)-2,5-dimethylpiperazin-1-yl]pyridine-3-carbonyl]amino]-2-methylphenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-[4-[5-chloro-4-[[6-[(2R)-4-(1H-imidazole-5-carbonyl)-2-methylpiperazin-1-yl]pyridine-3-carbonyl]amino]-2-methylphenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 159861355) has the molecular formula C170H199Cl4N37O20 and a molecular weight of 3222.51 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S)-2-[5-[4-[5-chloro-4-[[6-[(2R)-4-[(1S)-2,2-dimethylcyclopropanecarbonyl]-2-methylpiperazin-1-yl]pyridine-3-carbonyl]amino]-2-methylphenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-[4-[5-chloro-4-[[6-[(2R,5S)-2,5-dimethyl-4-(methylcarbamoyl)piperazin-1-yl]pyridine-3-carbonyl]amino]-2-methylphenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-[4-[5-chloro-4-[[6-[(2R,5S)-4-(1H-imidazole-5-carbonyl)-2,5-dimethylpiperazin-1-yl]pyridine-3-carbonyl]amino]-2-methylphenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-[4-[5-chloro-4-[[6-[(2R)-4-(1H-imidazole-5-carbonyl)-2-methylpiperazin-1-yl]pyridine-3-carbonyl]amino]-2-methylphenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(2S)-1-[(2S)-2-[5-[4-[5-chloro-4-[[6-[(2R)-4-[(1S)-2,2-dimethylcyclopropanecarbonyl]-2-methylpiperazin-1-yl]pyridine-3-carbonyl]amino]-2-methylphenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-[4-[5-chloro-4-[[6-[(2R,5S)-2,5-dimethyl-4-(methylcarbamoyl)piperazin-1-yl]pyridine-3-carbonyl]amino]-2-methylphenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-[4-[5-chloro-4-[[6-[(2R,5S)-4-(1H-imidazole-5-carbonyl)-2,5-dimethylpiperazin-1-yl]pyridine-3-carbonyl]amino]-2-methylphenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-[4-[5-chloro-4-[[6-[(2R)-4-(1H-imidazole-5-carbonyl)-2-methylpiperazin-1-yl]pyridine-3-carbonyl]amino]-2-methylphenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID159861355
Molecular FormulaC170H199Cl4N37O20
Molecular Weight3222.51 g/mol
Exact Mass3218.44
IUPAC Namemethyl N-[(2S)-1-[(2S)-2-[5-[4-[5-chloro-4-[[6-[(2R)-4-[(1S)-2,2-dimethylcyclopropanecarbonyl]-2-methylpiperazin-1-yl]pyridine-3-carbonyl]amino]-2-methylphenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-[4-[5-chloro-4-[[6-[(2R,5S)-2,5-dimethyl-4-(methylcarbamoyl)piperazin-1-yl]pyridine-3-carbonyl]amino]-2-methylphenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-[4-[5-chloro-4-[[6-[(2R,5S)-4-(1H-imidazole-5-carbonyl)-2,5-dimethylpiperazin-1-yl]pyridine-3-carbonyl]amino]-2-methylphenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-[4-[5-chloro-4-[[6-[(2R)-4-(1H-imidazole-5-carbonyl)-2-methylpiperazin-1-yl]pyridine-3-carbonyl]amino]-2-methylphenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCNC(=O)N1C[C@@H](C)N(c2ccc(C(=O)Nc3cc(C)c(-c4ccc(-c5cnc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]5)cc4)cc3Cl)cn2)C[C@@H]1C.COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3cc(Cl)c(NC(=O)c4ccc(N5CCN(C(=O)[C@H]6CC6(C)C)C[C@H]5C)nc4)cc3C)cc2)[nH]1)C(C)C.COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3cc(Cl)c(NC(=O)c4ccc(N5CCN(C(=O)c6cnc[nH]6)C[C@H]5C)nc4)cc3C)cc2)[nH]1)C(C)C.COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3cc(Cl)c(NC(=O)c4ccc(N5C[C@H](C)N(C(=O)c6cnc[nH]6)C[C@H]5C)nc4)cc3C)cc2)[nH]1)C(C)C
InChIInChI=1S/C44H53ClN8O5.C43H49ClN10O5.C42H47ClN10O5.C41H50ClN9O5/c1-25(2)38(50-43(57)58-7)42(56)53-16-8-9-36(53)39-47-23-35(48-39)29-12-10-28(11-13-29)31-20-33(45)34(19-26(31)3)49-40(54)30-14-15-37(46-22-30)52-18-17-51(24-27(52)4)41(55)32-21-44(32,5)6;1-24(2)38(51-43(58)59-6)42(57)52-15-7-8-36(52)39-47-20-34(49-39)29-11-9-28(10-12-29)31-17-32(44)33(16-25(31)3)50-40(55)30-13-14-37(46-18-30)53-21-27(5)54(22-26(53)4)41(56)35-19-45-23-48-35;1-24(2)37(50-42(57)58-5)41(56)53-14-6-7-35(53)38-46-21-33(48-38)28-10-8-27(9-11-28)30-18-31(43)32(17-25(30)3)49-39(54)29-12-13-36(45-19-29)52-16-15-51(22-26(52)4)40(55)34-20-44-23-47-34;1-23(2)36(48-41(55)56-7)39(53)49-16-8-9-34(49)37-45-20-33(46-37)28-12-10-27(11-13-28)30-18-31(42)32(17-24(30)3)47-38(52)29-14-15-35(44-19-29)50-21-26(5)51(22-25(50)4)40(54)43-6/h10-15,19-20,22-23,25,27,32,36,38H,8-9,16-18,21,24H2,1-7H3,(H,47,48)(H,49,54)(H,50,57);9-14,16-20,23-24,26-27,36,38H,7-8,15,21-22H2,1-6H3,(H,45,48)(H,47,49)(H,50,55)(H,51,58);8-13,17-21,23-24,26,35,37H,6-7,14-16,22H2,1-5H3,(H,44,47)(H,46,48)(H,49,54)(H,50,57);10-15,17-20,23,25-26,34,36H,8-9,16,21-22H2,1-7H3,(H,43,54)(H,45,46)(H,47,52)(H,48,55)/t27-,32-,36+,38+;26-,27+,36+,38+;26-,35+,37+;25-,26+,34+,36+/m1111/s1
InChIKeyNREMKWXSYVCSFG-KYCFZQHHSA-N
XLogP27.45
TPSA680.83 Ų
H-Bond Donors15
H-Bond Acceptors34
Rotatable Bonds39
Heavy Atoms231
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003222.51
LogP ≤ 527.45
H-Bond Donors ≤ 515
H-Bond Acceptors ≤ 1034

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze methyl N-[(2S)-1-[(2S)-2-[5-[4-[5-chloro-4-[[6-[(2R)-4-[(1S)-2,2-dimethylcyclopropanecarbonyl]-2-methylpiperazin-1-yl]pyridine-3-carbonyl]amino]-2-methylphenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-[4-[5-chloro-4-[[6-[(2R,5S)-2,5-dimethyl-4-(methylcarbamoyl)piperazin-1-yl]pyridine-3-carbonyl]amino]-2-methylphenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-[4-[5-chloro-4-[[6-[(2R,5S)-4-(1H-imidazole-5-carbonyl)-2,5-dimethylpiperazin-1-yl]pyridine-3-carbonyl]amino]-2-methylphenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-[4-[5-chloro-4-[[6-[(2R)-4-(1H-imidazole-5-carbonyl)-2-methylpiperazin-1-yl]pyridine-3-carbonyl]amino]-2-methylphenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate with MolForge

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Launch Full Analysis

Related Compounds

methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[[6-[(2R)-4-[(1S)-2,2-dimethylcyclopropanecarbonyl]-2-methylpiperazin-1-yl]pyridine-3-carbonyl]amino]-5-fluoro-2-(trifluoromethoxy)phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[[6-[(2R,5S)-2,5-dimethyl-4-(methylcarbamoyl)piperazin-1-yl]pyridine-3-carbonyl]amino]-2-(trifluoromethoxy)phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-[4-[5-fluoro-4-[[6-[(2R)-4-(1H-imidazole-5-carbonyl)-2-methylpiperazin-1-yl]pyridine-3-carbonyl]amino]-2-(trifluoromethoxy)phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-[4-[5-fluoro-4-[[6-[(2R)-2-methyl-4-(methylcarbamoyl)piperazin-1-yl]pyridine-3-carbonyl]amino]-2-(trifluoromethoxy)phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 160505702
methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[[6-[(2R)-4-[(1S)-2,2-dimethylcyclopropanecarbonyl]-2-methylpiperazin-1-yl]pyridine-3-carbonyl]amino]-5-fluoro-2-methylphenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 69163571
methyl N-[(2S)-1-[2-[5-[4-[5-chloro-4-[[6-[4-[(1S)-2,2-dimethylcyclopropanecarbonyl]-2-methylpiperazin-1-yl]pyridine-3-carbonyl]amino]-2-(trifluoromethyl)phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 67495911
methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[[6-[(2R)-4-[(1S)-2,2-dimethylcyclopropanecarbonyl]-2-methylpiperazin-1-yl]pyridine-3-carbonyl]amino]-2-methylphenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 69163996
methyl N-[(2S)-1-[(2S)-2-[5-[4-[5-fluoro-2-hydroxy-4-[[6-[(2R)-2-methyl-4-(methylcarbamoyl)piperazin-1-yl]pyridine-3-carbonyl]amino]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 118297318
methyl N-[1-[2-[5-[4-[5-chloro-4-[[6-[2-methyl-4-(2-methylpyrrolidine-2-carbonyl)piperazin-1-yl]pyridine-3-carbonyl]amino]-2-(trifluoromethoxy)phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 77302682
methyl N-[1-[2-[5-[4-[5-fluoro-4-[[6-[2-methyl-4-(methylcarbamoyl)piperazin-1-yl]pyridine-3-carbonyl]amino]-2-(trifluoromethoxy)phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 76514388
methyl N-[1-[2-[5-[4-[5-chloro-4-[[6-[2,5-dimethyl-4-(methylcarbamoyl)piperazin-1-yl]pyridine-3-carbonyl]amino]-2-(trifluoromethoxy)phenyl]phenyl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 78109252
methyl N-[1-[2-[5-[6-[4-[[6-[4-(2,2-dimethylcyclopropanecarbonyl)-2-methylpiperazin-1-yl]pyridine-3-carbonyl]amino]-2-(trifluoromethoxy)phenyl]-3-pyridinyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 77302771
6-[4-(2,2-dimethylcyclopropanecarbonyl)-2,5-dimethylpiperazin-1-yl]-N-[2-methyl-6-[4-[2-[1-[3-methyl-2-(methylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3-pyridinyl]pyridine-3-carboxamide
CID 77451390
methyl N-[(2S)-1-[2-[5-[4-[5-chloro-4-[[6-(2-methylpiperazin-1-yl)pyridine-3-carbonyl]amino]-2-(trifluoromethyl)phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 67495843
methyl N-[1-[2-[5-[4-[5-chloro-4-[[6-[4-(2,2-dimethylpropanoyl)-2-methylpiperazin-1-yl]pyridine-3-carbonyl]amino]-2-(trifluoromethoxy)phenyl]phenyl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 78110316

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[(2S)-2-[5-[4-[5-chloro-4-[[6-[(2R)-4-[(1S)-2,2-dimethylcyclopropanecarbonyl]-2-methylpiperazin-1-yl]pyridine-3-carbonyl]amino]-2-methylphenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-[4-[5-chloro-4-[[6-[(2R,5S)-2,5-dimethyl-4-(methylcarbamoyl)piperazin-1-yl]pyridine-3-carbonyl]amino]-2-methylphenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-[4-[5-chloro-4-[[6-[(2R,5S)-4-(1H-imidazole-5-carbonyl)-2,5-dimethylpiperazin-1-yl]pyridine-3-carbonyl]amino]-2-methylphenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-[4-[5-chloro-4-[[6-[(2R)-4-(1H-imidazole-5-carbonyl)-2-methylpiperazin-1-yl]pyridine-3-carbonyl]amino]-2-methylphenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of methyl N-[(2S)-1-[(2S)-2-[5-[4-[5-chloro-4-[[6-[(2R)-4-[(1S)-2,2-dimethylcyclopropanecarbonyl]-2-methylpiperazin-1-yl]pyridine-3-carbonyl]amino]-2-methylphenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-[4-[5-chloro-4-[[6-[(2R,5S)-2,5-dimethyl-4-(methylcarbamoyl)piperazin-1-yl]pyridine-3-carbonyl]amino]-2-methylphenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-[4-[5-chloro-4-[[6-[(2R,5S)-4-(1H-imidazole-5-carbonyl)-2,5-dimethylpiperazin-1-yl]pyridine-3-carbonyl]amino]-2-methylphenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-[4-[5-chloro-4-[[6-[(2R)-4-(1H-imidazole-5-carbonyl)-2-methylpiperazin-1-yl]pyridine-3-carbonyl]amino]-2-methylphenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 159861355) is methyl N-[(2S)-1-[(2S)-2-[5-[4-[5-chloro-4-[[6-[(2R)-4-[(1S)-2,2-dimethylcyclopropanecarbonyl]-2-methylpiperazin-1-yl]pyridine-3-carbonyl]amino]-2-methylphenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-[4-[5-chloro-4-[[6-[(2R,5S)-2,5-dimethyl-4-(methylcarbamoyl)piperazin-1-yl]pyridine-3-carbonyl]amino]-2-methylphenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-[4-[5-chloro-4-[[6-[(2R,5S)-4-(1H-imidazole-5-carbonyl)-2,5-dimethylpiperazin-1-yl]pyridine-3-carbonyl]amino]-2-methylphenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-[4-[5-chloro-4-[[6-[(2R)-4-(1H-imidazole-5-carbonyl)-2-methylpiperazin-1-yl]pyridine-3-carbonyl]amino]-2-methylphenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for methyl N-[(2S)-1-[(2S)-2-[5-[4-[5-chloro-4-[[6-[(2R)-4-[(1S)-2,2-dimethylcyclopropanecarbonyl]-2-methylpiperazin-1-yl]pyridine-3-carbonyl]amino]-2-methylphenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-[4-[5-chloro-4-[[6-[(2R,5S)-2,5-dimethyl-4-(methylcarbamoyl)piperazin-1-yl]pyridine-3-carbonyl]amino]-2-methylphenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-[4-[5-chloro-4-[[6-[(2R,5S)-4-(1H-imidazole-5-carbonyl)-2,5-dimethylpiperazin-1-yl]pyridine-3-carbonyl]amino]-2-methylphenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-[4-[5-chloro-4-[[6-[(2R)-4-(1H-imidazole-5-carbonyl)-2-methylpiperazin-1-yl]pyridine-3-carbonyl]amino]-2-methylphenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for methyl N-[(2S)-1-[(2S)-2-[5-[4-[5-chloro-4-[[6-[(2R)-4-[(1S)-2,2-dimethylcyclopropanecarbonyl]-2-methylpiperazin-1-yl]pyridine-3-carbonyl]amino]-2-methylphenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-[4-[5-chloro-4-[[6-[(2R,5S)-2,5-dimethyl-4-(methylcarbamoyl)piperazin-1-yl]pyridine-3-carbonyl]amino]-2-methylphenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-[4-[5-chloro-4-[[6-[(2R,5S)-4-(1H-imidazole-5-carbonyl)-2,5-dimethylpiperazin-1-yl]pyridine-3-carbonyl]amino]-2-methylphenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-[4-[5-chloro-4-[[6-[(2R)-4-(1H-imidazole-5-carbonyl)-2-methylpiperazin-1-yl]pyridine-3-carbonyl]amino]-2-methylphenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is CNC(=O)N1C[C@@H](C)N(c2ccc(C(=O)Nc3cc(C)c(-c4ccc(-c5cnc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]5)cc4)cc3Cl)cn2)C[C@@H]1C.COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3cc(Cl)c(NC(=O)c4ccc(N5CCN(C(=O)[C@H]6CC6(C)C)C[C@H]5C)nc4)cc3C)cc2)[nH]1)C(C)C.COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3cc(Cl)c(NC(=O)c4ccc(N5CCN(C(=O)c6cnc[nH]6)C[C@H]5C)nc4)cc3C)cc2)[nH]1)C(C)C.COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3cc(Cl)c(NC(=O)c4ccc(N5C[C@H](C)N(C(=O)c6cnc[nH]6)C[C@H]5C)nc4)cc3C)cc2)[nH]1)C(C)C.
What is the InChIKey of methyl N-[(2S)-1-[(2S)-2-[5-[4-[5-chloro-4-[[6-[(2R)-4-[(1S)-2,2-dimethylcyclopropanecarbonyl]-2-methylpiperazin-1-yl]pyridine-3-carbonyl]amino]-2-methylphenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-[4-[5-chloro-4-[[6-[(2R,5S)-2,5-dimethyl-4-(methylcarbamoyl)piperazin-1-yl]pyridine-3-carbonyl]amino]-2-methylphenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-[4-[5-chloro-4-[[6-[(2R,5S)-4-(1H-imidazole-5-carbonyl)-2,5-dimethylpiperazin-1-yl]pyridine-3-carbonyl]amino]-2-methylphenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-[4-[5-chloro-4-[[6-[(2R)-4-(1H-imidazole-5-carbonyl)-2-methylpiperazin-1-yl]pyridine-3-carbonyl]amino]-2-methylphenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is NREMKWXSYVCSFG-KYCFZQHHSA-N. The full InChI is InChI=1S/C44H53ClN8O5.C43H49ClN10O5.C42H47ClN10O5.C41H50ClN9O5/c1-25(2)38(50-43(57)58-7)42(56)53-16-8-9-36(53)39-47-23-35(48-39)29-12-10-28(11-13-29)31-20-33(45)34(19-26(31)3)49-40(54)30-14-15-37(46-22-30)52-18-17-51(24-27(52)4)41(55)32-21-44(32,5)6;1-24(2)38(51-43(58)59-6)42(57)52-15-7-8-36(52)39-47-20-34(49-39)29-11-9-28(10-12-29)31-17-32(44)33(16-25(31)3)50-40(55)30-13-14-37(46-18-30)53-21-27(5)54(22-26(53)4)41(56)35-19-45-23-48-35;1-24(2)37(50-42(57)58-5)41(56)53-14-6-7-35(53)38-46-21-33(48-38)28-10-8-27(9-11-28)30-18-31(43)32(17-25(30)3)49-39(54)29-12-13-36(45-19-29)52-16-15-51(22-26(52)4)40(55)34-20-44-23-47-34;1-23(2)36(48-41(55)56-7)39(53)49-16-8-9-34(49)37-45-20-33(46-37)28-12-10-27(11-13-28)30-18-31(42)32(17-24(30)3)47-38(52)29-14-15-35(44-19-29)50-21-26(5)51(22-25(50)4)40(54)43-6/h10-15,19-20,22-23,25,27,32,36,38H,8-9,16-18,21,24H2,1-7H3,(H,47,48)(H,49,54)(H,50,57);9-14,16-20,23-24,26-27,36,38H,7-8,15,21-22H2,1-6H3,(H,45,48)(H,47,49)(H,50,55)(H,51,58);8-13,17-21,23-24,26,35,37H,6-7,14-16,22H2,1-5H3,(H,44,47)(H,46,48)(H,49,54)(H,50,57);10-15,17-20,23,25-26,34,36H,8-9,16,21-22H2,1-7H3,(H,43,54)(H,45,46)(H,47,52)(H,48,55)/t27-,32-,36+,38+;26-,27+,36+,38+;26-,35+,37+;25-,26+,34+,36+/m1111/s1.
What are the key properties of methyl N-[(2S)-1-[(2S)-2-[5-[4-[5-chloro-4-[[6-[(2R)-4-[(1S)-2,2-dimethylcyclopropanecarbonyl]-2-methylpiperazin-1-yl]pyridine-3-carbonyl]amino]-2-methylphenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-[4-[5-chloro-4-[[6-[(2R,5S)-2,5-dimethyl-4-(methylcarbamoyl)piperazin-1-yl]pyridine-3-carbonyl]amino]-2-methylphenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-[4-[5-chloro-4-[[6-[(2R,5S)-4-(1H-imidazole-5-carbonyl)-2,5-dimethylpiperazin-1-yl]pyridine-3-carbonyl]amino]-2-methylphenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-[4-[5-chloro-4-[[6-[(2R)-4-(1H-imidazole-5-carbonyl)-2-methylpiperazin-1-yl]pyridine-3-carbonyl]amino]-2-methylphenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
methyl N-[(2S)-1-[(2S)-2-[5-[4-[5-chloro-4-[[6-[(2R)-4-[(1S)-2,2-dimethylcyclopropanecarbonyl]-2-methylpiperazin-1-yl]pyridine-3-carbonyl]amino]-2-methylphenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-[4-[5-chloro-4-[[6-[(2R,5S)-2,5-dimethyl-4-(methylcarbamoyl)piperazin-1-yl]pyridine-3-carbonyl]amino]-2-methylphenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-[4-[5-chloro-4-[[6-[(2R,5S)-4-(1H-imidazole-5-carbonyl)-2,5-dimethylpiperazin-1-yl]pyridine-3-carbonyl]amino]-2-methylphenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-[4-[5-chloro-4-[[6-[(2R)-4-(1H-imidazole-5-carbonyl)-2-methylpiperazin-1-yl]pyridine-3-carbonyl]amino]-2-methylphenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 3222.51 g/mol, XLogP of 27.45, 39 rotatable bonds, 15 hydrogen bond donors, and 34 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(2S)-1-[(2S)-2-[5-[4-[5-chloro-4-[[6-[(2R)-4-[(1S)-2,2-dimethylcyclopropanecarbonyl]-2-methylpiperazin-1-yl]pyridine-3-carbonyl]amino]-2-methylphenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-[4-[5-chloro-4-[[6-[(2R,5S)-2,5-dimethyl-4-(methylcarbamoyl)piperazin-1-yl]pyridine-3-carbonyl]amino]-2-methylphenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-[4-[5-chloro-4-[[6-[(2R,5S)-4-(1H-imidazole-5-carbonyl)-2,5-dimethylpiperazin-1-yl]pyridine-3-carbonyl]amino]-2-methylphenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-[4-[5-chloro-4-[[6-[(2R)-4-(1H-imidazole-5-carbonyl)-2-methylpiperazin-1-yl]pyridine-3-carbonyl]amino]-2-methylphenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 159861355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).