methyl N-[(2S)-1-[(2S)-2-[5-[4-[5-chloro-4-[[6-[(2R,5S)-4-[(1S)-2,2-dimethylcyclopropanecarbonyl]-2,5-dimethylpiperazin-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-chloro-2-methyl-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;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;methyl N-[(2S)-1-[(2S)-2-[5-[4-[5-fluoro-2-methyl-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

C169H201Cl2F5N34O21 — CID 162002567

IUPACmethyl N-[(2S)-1-[(2S)-2-[5-[4-[5-chloro-4-[[6-[(2R,5S)-4-[(1S)-2,2-dimethylcyclopropanecarbonyl]-2,5-dimethylpiperazin-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-chloro-2-methyl-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;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;methyl N-[(2S)-1-[(2S)-2-[5-[4-[5-fluoro-2-methyl-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
SMILESCNC(=O)N1CCN(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@H](C)C1.CNC(=O)N1CCN(c2ccc(C(=O)Nc3cc(C)c(-c4ccc(-c5cnc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]5)cc4)cc3F)cn2)[C@H](C)C1.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)[C@H]6CC6(C)C)C[C@H]5C)nc4)cc3OC(F)(F)F)cc2)[nH]1)C(C)C.COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3cc(F)c(NC(=O)c4ccc(N5CCN(C(=O)[C@H]6CC6(C)C)C[C@H]5C)nc4)cc3C)cc2)[nH]1)C(C)C
InChIInChI=1S/C45H52ClF3N8O6.C44H53FN8O5.C40H48ClN9O5.C40H48FN9O5/c1-24(2)38(54-43(61)62-7)42(60)55-16-8-9-35(55)39-51-21-34(52-39)28-12-10-27(11-13-28)30-17-32(46)33(18-36(30)63-45(47,48)49)53-40(58)29-14-15-37(50-20-29)56-22-26(4)57(23-25(56)3)41(59)31-19-44(31,5)6;1-25(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;2*1-23(2)35(47-40(54)55-6)38(52)50-15-7-8-33(50)36-44-21-32(45-36)27-11-9-26(10-12-27)29-19-30(41)31(18-24(29)3)46-37(51)28-13-14-34(43-20-28)49-17-16-48(22-25(49)4)39(53)42-5/h10-15,17-18,20-21,24-26,31,35,38H,8-9,16,19,22-23H2,1-7H3,(H,51,52)(H,53,58)(H,54,61);10-15,19-20,22-23,25,27,32,36,38H,8-9,16-18,21,24H2,1-7H3,(H,47,48)(H,49,54)(H,50,57);2*9-14,18-21,23,25,33,35H,7-8,15-17,22H2,1-6H3,(H,42,53)(H,44,45)(H,46,51)(H,47,54)/t25-,26+,31-,35+,38+;27-,32-,36+,38+;2*25-,33+,35+/m1111/s1
InChIKeyYSKGAMLXTRERKT-YOYNYPCDSA-N
MW3210.58 g/mol
LogP27.40
Rot. Bonds39

About methyl N-[(2S)-1-[(2S)-2-[5-[4-[5-chloro-4-[[6-[(2R,5S)-4-[(1S)-2,2-dimethylcyclopropanecarbonyl]-2,5-dimethylpiperazin-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-chloro-2-methyl-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;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;methyl N-[(2S)-1-[(2S)-2-[5-[4-[5-fluoro-2-methyl-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

methyl N-[(2S)-1-[(2S)-2-[5-[4-[5-chloro-4-[[6-[(2R,5S)-4-[(1S)-2,2-dimethylcyclopropanecarbonyl]-2,5-dimethylpiperazin-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-chloro-2-methyl-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;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;methyl N-[(2S)-1-[(2S)-2-[5-[4-[5-fluoro-2-methyl-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 (PubChem CID 162002567) has the molecular formula C169H201Cl2F5N34O21 and a molecular weight of 3210.58 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S)-2-[5-[4-[5-chloro-4-[[6-[(2R,5S)-4-[(1S)-2,2-dimethylcyclopropanecarbonyl]-2,5-dimethylpiperazin-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-chloro-2-methyl-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;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;methyl N-[(2S)-1-[(2S)-2-[5-[4-[5-fluoro-2-methyl-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.

Molecular Properties

Compound Namemethyl N-[(2S)-1-[(2S)-2-[5-[4-[5-chloro-4-[[6-[(2R,5S)-4-[(1S)-2,2-dimethylcyclopropanecarbonyl]-2,5-dimethylpiperazin-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-chloro-2-methyl-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;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;methyl N-[(2S)-1-[(2S)-2-[5-[4-[5-fluoro-2-methyl-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
PubChem CID162002567
Molecular FormulaC169H201Cl2F5N34O21
Molecular Weight3210.58 g/mol
Exact Mass3207.50
IUPAC Namemethyl N-[(2S)-1-[(2S)-2-[5-[4-[5-chloro-4-[[6-[(2R,5S)-4-[(1S)-2,2-dimethylcyclopropanecarbonyl]-2,5-dimethylpiperazin-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-chloro-2-methyl-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;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;methyl N-[(2S)-1-[(2S)-2-[5-[4-[5-fluoro-2-methyl-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
SMILESCNC(=O)N1CCN(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@H](C)C1.CNC(=O)N1CCN(c2ccc(C(=O)Nc3cc(C)c(-c4ccc(-c5cnc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]5)cc4)cc3F)cn2)[C@H](C)C1.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)[C@H]6CC6(C)C)C[C@H]5C)nc4)cc3OC(F)(F)F)cc2)[nH]1)C(C)C.COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3cc(F)c(NC(=O)c4ccc(N5CCN(C(=O)[C@H]6CC6(C)C)C[C@H]5C)nc4)cc3C)cc2)[nH]1)C(C)C
InChIInChI=1S/C45H52ClF3N8O6.C44H53FN8O5.C40H48ClN9O5.C40H48FN9O5/c1-24(2)38(54-43(61)62-7)42(60)55-16-8-9-35(55)39-51-21-34(52-39)28-12-10-27(11-13-28)30-17-32(46)33(18-36(30)63-45(47,48)49)53-40(58)29-14-15-37(50-20-29)56-22-26(4)57(23-25(56)3)41(59)31-19-44(31,5)6;1-25(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;2*1-23(2)35(47-40(54)55-6)38(52)50-15-7-8-33(50)36-44-21-32(45-36)27-11-9-26(10-12-27)29-19-30(41)31(18-24(29)3)46-37(51)28-13-14-34(43-20-28)49-17-16-48(22-25(49)4)39(53)42-5/h10-15,17-18,20-21,24-26,31,35,38H,8-9,16,19,22-23H2,1-7H3,(H,51,52)(H,53,58)(H,54,61);10-15,19-20,22-23,25,27,32,36,38H,8-9,16-18,21,24H2,1-7H3,(H,47,48)(H,49,54)(H,50,57);2*9-14,18-21,23,25,33,35H,7-8,15-17,22H2,1-6H3,(H,42,53)(H,44,45)(H,46,51)(H,47,54)/t25-,26+,31-,35+,38+;27-,32-,36+,38+;2*25-,33+,35+/m1111/s1
InChIKeyYSKGAMLXTRERKT-YOYNYPCDSA-N
XLogP27.40
TPSA644.73 Ų
H-Bond Donors14
H-Bond Acceptors33
Rotatable Bonds39
Heavy Atoms231
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003210.58
LogP ≤ 527.40
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1033

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,5S)-4-[(1S)-2,2-dimethylcyclopropanecarbonyl]-2,5-dimethylpiperazin-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-chloro-2-methyl-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;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;methyl N-[(2S)-1-[(2S)-2-[5-[4-[5-fluoro-2-methyl-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[(2S)-2-[5-[4-[5-chloro-4-[[6-[(2R,5S)-4-[(1S)-2,2-dimethylcyclopropanecarbonyl]-2,5-dimethylpiperazin-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-chloro-2-methyl-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;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;methyl N-[(2S)-1-[(2S)-2-[5-[4-[5-fluoro-2-methyl-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?
The IUPAC name of methyl N-[(2S)-1-[(2S)-2-[5-[4-[5-chloro-4-[[6-[(2R,5S)-4-[(1S)-2,2-dimethylcyclopropanecarbonyl]-2,5-dimethylpiperazin-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-chloro-2-methyl-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;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;methyl N-[(2S)-1-[(2S)-2-[5-[4-[5-fluoro-2-methyl-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 162002567) is methyl N-[(2S)-1-[(2S)-2-[5-[4-[5-chloro-4-[[6-[(2R,5S)-4-[(1S)-2,2-dimethylcyclopropanecarbonyl]-2,5-dimethylpiperazin-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-chloro-2-methyl-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;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;methyl N-[(2S)-1-[(2S)-2-[5-[4-[5-fluoro-2-methyl-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.
What is the SMILES notation for methyl N-[(2S)-1-[(2S)-2-[5-[4-[5-chloro-4-[[6-[(2R,5S)-4-[(1S)-2,2-dimethylcyclopropanecarbonyl]-2,5-dimethylpiperazin-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-chloro-2-methyl-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;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;methyl N-[(2S)-1-[(2S)-2-[5-[4-[5-fluoro-2-methyl-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?
The canonical SMILES for methyl N-[(2S)-1-[(2S)-2-[5-[4-[5-chloro-4-[[6-[(2R,5S)-4-[(1S)-2,2-dimethylcyclopropanecarbonyl]-2,5-dimethylpiperazin-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-chloro-2-methyl-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;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;methyl N-[(2S)-1-[(2S)-2-[5-[4-[5-fluoro-2-methyl-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 is CNC(=O)N1CCN(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@H](C)C1.CNC(=O)N1CCN(c2ccc(C(=O)Nc3cc(C)c(-c4ccc(-c5cnc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]5)cc4)cc3F)cn2)[C@H](C)C1.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)[C@H]6CC6(C)C)C[C@H]5C)nc4)cc3OC(F)(F)F)cc2)[nH]1)C(C)C.COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3cc(F)c(NC(=O)c4ccc(N5CCN(C(=O)[C@H]6CC6(C)C)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,5S)-4-[(1S)-2,2-dimethylcyclopropanecarbonyl]-2,5-dimethylpiperazin-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-chloro-2-methyl-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;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;methyl N-[(2S)-1-[(2S)-2-[5-[4-[5-fluoro-2-methyl-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?
The InChIKey is YSKGAMLXTRERKT-YOYNYPCDSA-N. The full InChI is InChI=1S/C45H52ClF3N8O6.C44H53FN8O5.C40H48ClN9O5.C40H48FN9O5/c1-24(2)38(54-43(61)62-7)42(60)55-16-8-9-35(55)39-51-21-34(52-39)28-12-10-27(11-13-28)30-17-32(46)33(18-36(30)63-45(47,48)49)53-40(58)29-14-15-37(50-20-29)56-22-26(4)57(23-25(56)3)41(59)31-19-44(31,5)6;1-25(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;2*1-23(2)35(47-40(54)55-6)38(52)50-15-7-8-33(50)36-44-21-32(45-36)27-11-9-26(10-12-27)29-19-30(41)31(18-24(29)3)46-37(51)28-13-14-34(43-20-28)49-17-16-48(22-25(49)4)39(53)42-5/h10-15,17-18,20-21,24-26,31,35,38H,8-9,16,19,22-23H2,1-7H3,(H,51,52)(H,53,58)(H,54,61);10-15,19-20,22-23,25,27,32,36,38H,8-9,16-18,21,24H2,1-7H3,(H,47,48)(H,49,54)(H,50,57);2*9-14,18-21,23,25,33,35H,7-8,15-17,22H2,1-6H3,(H,42,53)(H,44,45)(H,46,51)(H,47,54)/t25-,26+,31-,35+,38+;27-,32-,36+,38+;2*25-,33+,35+/m1111/s1.
What are the key properties of methyl N-[(2S)-1-[(2S)-2-[5-[4-[5-chloro-4-[[6-[(2R,5S)-4-[(1S)-2,2-dimethylcyclopropanecarbonyl]-2,5-dimethylpiperazin-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-chloro-2-methyl-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;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;methyl N-[(2S)-1-[(2S)-2-[5-[4-[5-fluoro-2-methyl-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?
methyl N-[(2S)-1-[(2S)-2-[5-[4-[5-chloro-4-[[6-[(2R,5S)-4-[(1S)-2,2-dimethylcyclopropanecarbonyl]-2,5-dimethylpiperazin-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-chloro-2-methyl-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;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;methyl N-[(2S)-1-[(2S)-2-[5-[4-[5-fluoro-2-methyl-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 has a molecular weight of 3210.58 g/mol, XLogP of 27.40, 39 rotatable bonds, 14 hydrogen bond donors, and 33 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,5S)-4-[(1S)-2,2-dimethylcyclopropanecarbonyl]-2,5-dimethylpiperazin-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-chloro-2-methyl-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;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;methyl N-[(2S)-1-[(2S)-2-[5-[4-[5-fluoro-2-methyl-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 is sourced from PubChem (CID 162002567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).