methyl N-[(2S)-1-[(2S,4S)-2-[7-[4-[[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]piperazine-1-carbonyl]amino]-2-(trifluoromethoxy)phenyl]-3H-benzo[e]benzimidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S,4S)-2-[7-[4-[[4-[1-[(1S)-2,2-dimethylcyclopropanecarbonyl]piperidin-4-yl]piperazine-1-carbonyl]amino]-2-(trifluoromethoxy)phenyl]-3H-benzo[e]benzimidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(1S)-2-[(2S,4S)-2-[5-[4-[4-[[4-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]piperidine-1-carbonyl]amino]-2-(trifluoromethoxy)phenyl]phenyl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate;methyl N-[(2S)-1-[(2S,4S)-2-[7-[4-[[4-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]piperazine-1-carbonyl]amino]-2-(trifluoromethoxy)phenyl]-3H-benzo[e]benzimidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C180H226F12N32O25 — CID 159171303

IUPACmethyl N-[(2S)-1-[(2S,4S)-2-[7-[4-[[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]piperazine-1-carbonyl]amino]-2-(trifluoromethoxy)phenyl]-3H-benzo[e]benzimidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S,4S)-2-[7-[4-[[4-[1-[(1S)-2,2-dimethylcyclopropanecarbonyl]piperidin-4-yl]piperazine-1-carbonyl]amino]-2-(trifluoromethoxy)phenyl]-3H-benzo[e]benzimidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(1S)-2-[(2S,4S)-2-[5-[4-[4-[[4-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]piperidine-1-carbonyl]amino]-2-(trifluoromethoxy)phenyl]phenyl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate;methyl N-[(2S)-1-[(2S,4S)-2-[7-[4-[[4-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]piperazine-1-carbonyl]amino]-2-(trifluoromethoxy)phenyl]-3H-benzo[e]benzimidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)N1C[C@@H](C)C[C@H]1c1nc2c(ccc3cc(-c4ccc(NC(=O)N5CCN(C6CCN(C(=O)C(C)(C)C)CC6)CC5)cc4OC(F)(F)F)ccc32)[nH]1)C(C)C.COC(=O)N[C@H](C(=O)N1C[C@@H](C)C[C@H]1c1nc2c(ccc3cc(-c4ccc(NC(=O)N5CCN(C6CCN(C(=O)C7CC7)CC6)CC5)cc4OC(F)(F)F)ccc32)[nH]1)C(C)C.COC(=O)N[C@H](C(=O)N1C[C@@H](C)C[C@H]1c1nc2c(ccc3cc(-c4ccc(NC(=O)N5CCN(C6CCN(C(=O)[C@H]7CC7(C)C)CC6)CC5)cc4OC(F)(F)F)ccc32)[nH]1)C(C)C.COC(=O)N[C@H](C(=O)N1C[C@@H](C)C[C@H]1c1ncc(-c2ccc(-c3ccc(NC(=O)N4CCC(N5CCN(C(=O)C(C)(C)C)CC5)CC4)cc3OC(F)(F)F)cc2)[nH]1)C1CCOCC1
InChIInChI=1S/C46H57F3N8O6.C45H59F3N8O7.C45H57F3N8O6.C44H53F3N8O6/c1-26(2)38(53-44(61)62-6)42(59)57-25-27(3)21-36(57)40-51-35-12-8-29-22-28(7-10-33(29)39(35)52-40)32-11-9-30(23-37(32)63-46(47,48)49)50-43(60)56-19-17-54(18-20-56)31-13-15-55(16-14-31)41(58)34-24-45(34,4)5;1-28-24-36(56(27-28)40(57)38(52-43(60)61-5)31-14-22-62-23-15-31)39-49-26-35(51-39)30-8-6-29(7-9-30)34-11-10-32(25-37(34)63-45(46,47)48)50-42(59)55-16-12-33(13-17-55)53-18-20-54(21-19-53)41(58)44(2,3)4;1-26(2)37(52-43(60)61-7)40(57)56-25-27(3)22-35(56)39-50-34-13-9-29-23-28(8-11-33(29)38(34)51-39)32-12-10-30(24-36(32)62-45(46,47)48)49-42(59)55-20-18-53(19-21-55)31-14-16-54(17-15-31)41(58)44(4,5)6;1-25(2)37(51-43(59)60-4)41(57)55-24-26(3)21-35(55)39-49-34-12-8-29-22-28(7-10-33(29)38(34)50-39)32-11-9-30(23-36(32)61-44(45,46)47)48-42(58)54-19-17-52(18-20-54)31-13-15-53(16-14-31)40(56)27-5-6-27/h7-12,22-23,26-27,31,34,36,38H,13-21,24-25H2,1-6H3,(H,50,60)(H,51,52)(H,53,61);6-11,25-26,28,31,33,36,38H,12-24,27H2,1-5H3,(H,49,51)(H,50,59)(H,52,60);8-13,23-24,26-27,31,35,37H,14-22,25H2,1-7H3,(H,49,59)(H,50,51)(H,52,60);7-12,22-23,25-27,31,35,37H,5-6,13-21,24H2,1-4H3,(H,48,58)(H,49,50)(H,51,59)/t27-,34+,36-,38-;28-,36-,38-;27-,35-,37-;26-,35-,37-/m0000/s1
InChIKeyKLSKKDDNRVZPRX-MOXFTMEISA-N
MW3465.96 g/mol
LogP29.53
Rot. Bonds35

About methyl N-[(2S)-1-[(2S,4S)-2-[7-[4-[[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]piperazine-1-carbonyl]amino]-2-(trifluoromethoxy)phenyl]-3H-benzo[e]benzimidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S,4S)-2-[7-[4-[[4-[1-[(1S)-2,2-dimethylcyclopropanecarbonyl]piperidin-4-yl]piperazine-1-carbonyl]amino]-2-(trifluoromethoxy)phenyl]-3H-benzo[e]benzimidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(1S)-2-[(2S,4S)-2-[5-[4-[4-[[4-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]piperidine-1-carbonyl]amino]-2-(trifluoromethoxy)phenyl]phenyl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate;methyl N-[(2S)-1-[(2S,4S)-2-[7-[4-[[4-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]piperazine-1-carbonyl]amino]-2-(trifluoromethoxy)phenyl]-3H-benzo[e]benzimidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[(2S,4S)-2-[7-[4-[[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]piperazine-1-carbonyl]amino]-2-(trifluoromethoxy)phenyl]-3H-benzo[e]benzimidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S,4S)-2-[7-[4-[[4-[1-[(1S)-2,2-dimethylcyclopropanecarbonyl]piperidin-4-yl]piperazine-1-carbonyl]amino]-2-(trifluoromethoxy)phenyl]-3H-benzo[e]benzimidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(1S)-2-[(2S,4S)-2-[5-[4-[4-[[4-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]piperidine-1-carbonyl]amino]-2-(trifluoromethoxy)phenyl]phenyl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate;methyl N-[(2S)-1-[(2S,4S)-2-[7-[4-[[4-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]piperazine-1-carbonyl]amino]-2-(trifluoromethoxy)phenyl]-3H-benzo[e]benzimidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 159171303) has the molecular formula C180H226F12N32O25 and a molecular weight of 3465.96 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S,4S)-2-[7-[4-[[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]piperazine-1-carbonyl]amino]-2-(trifluoromethoxy)phenyl]-3H-benzo[e]benzimidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S,4S)-2-[7-[4-[[4-[1-[(1S)-2,2-dimethylcyclopropanecarbonyl]piperidin-4-yl]piperazine-1-carbonyl]amino]-2-(trifluoromethoxy)phenyl]-3H-benzo[e]benzimidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(1S)-2-[(2S,4S)-2-[5-[4-[4-[[4-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]piperidine-1-carbonyl]amino]-2-(trifluoromethoxy)phenyl]phenyl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate;methyl N-[(2S)-1-[(2S,4S)-2-[7-[4-[[4-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]piperazine-1-carbonyl]amino]-2-(trifluoromethoxy)phenyl]-3H-benzo[e]benzimidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(2S)-1-[(2S,4S)-2-[7-[4-[[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]piperazine-1-carbonyl]amino]-2-(trifluoromethoxy)phenyl]-3H-benzo[e]benzimidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S,4S)-2-[7-[4-[[4-[1-[(1S)-2,2-dimethylcyclopropanecarbonyl]piperidin-4-yl]piperazine-1-carbonyl]amino]-2-(trifluoromethoxy)phenyl]-3H-benzo[e]benzimidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(1S)-2-[(2S,4S)-2-[5-[4-[4-[[4-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]piperidine-1-carbonyl]amino]-2-(trifluoromethoxy)phenyl]phenyl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate;methyl N-[(2S)-1-[(2S,4S)-2-[7-[4-[[4-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]piperazine-1-carbonyl]amino]-2-(trifluoromethoxy)phenyl]-3H-benzo[e]benzimidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID159171303
Molecular FormulaC180H226F12N32O25
Molecular Weight3465.96 g/mol
Exact Mass3463.72
IUPAC Namemethyl N-[(2S)-1-[(2S,4S)-2-[7-[4-[[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]piperazine-1-carbonyl]amino]-2-(trifluoromethoxy)phenyl]-3H-benzo[e]benzimidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S,4S)-2-[7-[4-[[4-[1-[(1S)-2,2-dimethylcyclopropanecarbonyl]piperidin-4-yl]piperazine-1-carbonyl]amino]-2-(trifluoromethoxy)phenyl]-3H-benzo[e]benzimidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(1S)-2-[(2S,4S)-2-[5-[4-[4-[[4-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]piperidine-1-carbonyl]amino]-2-(trifluoromethoxy)phenyl]phenyl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate;methyl N-[(2S)-1-[(2S,4S)-2-[7-[4-[[4-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]piperazine-1-carbonyl]amino]-2-(trifluoromethoxy)phenyl]-3H-benzo[e]benzimidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)N1C[C@@H](C)C[C@H]1c1nc2c(ccc3cc(-c4ccc(NC(=O)N5CCN(C6CCN(C(=O)C(C)(C)C)CC6)CC5)cc4OC(F)(F)F)ccc32)[nH]1)C(C)C.COC(=O)N[C@H](C(=O)N1C[C@@H](C)C[C@H]1c1nc2c(ccc3cc(-c4ccc(NC(=O)N5CCN(C6CCN(C(=O)C7CC7)CC6)CC5)cc4OC(F)(F)F)ccc32)[nH]1)C(C)C.COC(=O)N[C@H](C(=O)N1C[C@@H](C)C[C@H]1c1nc2c(ccc3cc(-c4ccc(NC(=O)N5CCN(C6CCN(C(=O)[C@H]7CC7(C)C)CC6)CC5)cc4OC(F)(F)F)ccc32)[nH]1)C(C)C.COC(=O)N[C@H](C(=O)N1C[C@@H](C)C[C@H]1c1ncc(-c2ccc(-c3ccc(NC(=O)N4CCC(N5CCN(C(=O)C(C)(C)C)CC5)CC4)cc3OC(F)(F)F)cc2)[nH]1)C1CCOCC1
InChIInChI=1S/C46H57F3N8O6.C45H59F3N8O7.C45H57F3N8O6.C44H53F3N8O6/c1-26(2)38(53-44(61)62-6)42(59)57-25-27(3)21-36(57)40-51-35-12-8-29-22-28(7-10-33(29)39(35)52-40)32-11-9-30(23-37(32)63-46(47,48)49)50-43(60)56-19-17-54(18-20-56)31-13-15-55(16-14-31)41(58)34-24-45(34,4)5;1-28-24-36(56(27-28)40(57)38(52-43(60)61-5)31-14-22-62-23-15-31)39-49-26-35(51-39)30-8-6-29(7-9-30)34-11-10-32(25-37(34)63-45(46,47)48)50-42(59)55-16-12-33(13-17-55)53-18-20-54(21-19-53)41(58)44(2,3)4;1-26(2)37(52-43(60)61-7)40(57)56-25-27(3)22-35(56)39-50-34-13-9-29-23-28(8-11-33(29)38(34)51-39)32-12-10-30(24-36(32)62-45(46,47)48)49-42(59)55-20-18-53(19-21-55)31-14-16-54(17-15-31)41(58)44(4,5)6;1-25(2)37(51-43(59)60-4)41(57)55-24-26(3)21-35(55)39-49-34-12-8-29-22-28(7-10-33(29)38(34)50-39)32-11-9-30(23-36(32)61-44(45,46)47)48-42(58)54-19-17-52(18-20-54)31-13-15-53(16-14-31)40(56)27-5-6-27/h7-12,22-23,26-27,31,34,36,38H,13-21,24-25H2,1-6H3,(H,50,60)(H,51,52)(H,53,61);6-11,25-26,28,31,33,36,38H,12-24,27H2,1-5H3,(H,49,51)(H,50,59)(H,52,60);8-13,23-24,26-27,31,35,37H,14-22,25H2,1-7H3,(H,49,59)(H,50,51)(H,52,60);7-12,22-23,25-27,31,35,37H,5-6,13-21,24H2,1-4H3,(H,48,58)(H,49,50)(H,51,59)/t27-,34+,36-,38-;28-,36-,38-;27-,35-,37-;26-,35-,37-/m0000/s1
InChIKeyKLSKKDDNRVZPRX-MOXFTMEISA-N
XLogP29.53
TPSA618.99 Ų
H-Bond Donors12
H-Bond Acceptors33
Rotatable Bonds35
Heavy Atoms249
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003465.96
LogP ≤ 529.53
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1033

Analyze methyl N-[(2S)-1-[(2S,4S)-2-[7-[4-[[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]piperazine-1-carbonyl]amino]-2-(trifluoromethoxy)phenyl]-3H-benzo[e]benzimidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S,4S)-2-[7-[4-[[4-[1-[(1S)-2,2-dimethylcyclopropanecarbonyl]piperidin-4-yl]piperazine-1-carbonyl]amino]-2-(trifluoromethoxy)phenyl]-3H-benzo[e]benzimidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(1S)-2-[(2S,4S)-2-[5-[4-[4-[[4-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]piperidine-1-carbonyl]amino]-2-(trifluoromethoxy)phenyl]phenyl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate;methyl N-[(2S)-1-[(2S,4S)-2-[7-[4-[[4-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]piperazine-1-carbonyl]amino]-2-(trifluoromethoxy)phenyl]-3H-benzo[e]benzimidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[(2S,4S)-2-[7-[4-[[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]piperazine-1-carbonyl]amino]-2-(trifluoromethoxy)phenyl]-3H-benzo[e]benzimidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S,4S)-2-[7-[4-[[4-[1-[(1S)-2,2-dimethylcyclopropanecarbonyl]piperidin-4-yl]piperazine-1-carbonyl]amino]-2-(trifluoromethoxy)phenyl]-3H-benzo[e]benzimidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(1S)-2-[(2S,4S)-2-[5-[4-[4-[[4-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]piperidine-1-carbonyl]amino]-2-(trifluoromethoxy)phenyl]phenyl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate;methyl N-[(2S)-1-[(2S,4S)-2-[7-[4-[[4-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]piperazine-1-carbonyl]amino]-2-(trifluoromethoxy)phenyl]-3H-benzo[e]benzimidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of methyl N-[(2S)-1-[(2S,4S)-2-[7-[4-[[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]piperazine-1-carbonyl]amino]-2-(trifluoromethoxy)phenyl]-3H-benzo[e]benzimidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S,4S)-2-[7-[4-[[4-[1-[(1S)-2,2-dimethylcyclopropanecarbonyl]piperidin-4-yl]piperazine-1-carbonyl]amino]-2-(trifluoromethoxy)phenyl]-3H-benzo[e]benzimidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(1S)-2-[(2S,4S)-2-[5-[4-[4-[[4-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]piperidine-1-carbonyl]amino]-2-(trifluoromethoxy)phenyl]phenyl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate;methyl N-[(2S)-1-[(2S,4S)-2-[7-[4-[[4-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]piperazine-1-carbonyl]amino]-2-(trifluoromethoxy)phenyl]-3H-benzo[e]benzimidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 159171303) is methyl N-[(2S)-1-[(2S,4S)-2-[7-[4-[[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]piperazine-1-carbonyl]amino]-2-(trifluoromethoxy)phenyl]-3H-benzo[e]benzimidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S,4S)-2-[7-[4-[[4-[1-[(1S)-2,2-dimethylcyclopropanecarbonyl]piperidin-4-yl]piperazine-1-carbonyl]amino]-2-(trifluoromethoxy)phenyl]-3H-benzo[e]benzimidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(1S)-2-[(2S,4S)-2-[5-[4-[4-[[4-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]piperidine-1-carbonyl]amino]-2-(trifluoromethoxy)phenyl]phenyl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate;methyl N-[(2S)-1-[(2S,4S)-2-[7-[4-[[4-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]piperazine-1-carbonyl]amino]-2-(trifluoromethoxy)phenyl]-3H-benzo[e]benzimidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for methyl N-[(2S)-1-[(2S,4S)-2-[7-[4-[[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]piperazine-1-carbonyl]amino]-2-(trifluoromethoxy)phenyl]-3H-benzo[e]benzimidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S,4S)-2-[7-[4-[[4-[1-[(1S)-2,2-dimethylcyclopropanecarbonyl]piperidin-4-yl]piperazine-1-carbonyl]amino]-2-(trifluoromethoxy)phenyl]-3H-benzo[e]benzimidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(1S)-2-[(2S,4S)-2-[5-[4-[4-[[4-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]piperidine-1-carbonyl]amino]-2-(trifluoromethoxy)phenyl]phenyl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate;methyl N-[(2S)-1-[(2S,4S)-2-[7-[4-[[4-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]piperazine-1-carbonyl]amino]-2-(trifluoromethoxy)phenyl]-3H-benzo[e]benzimidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for methyl N-[(2S)-1-[(2S,4S)-2-[7-[4-[[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]piperazine-1-carbonyl]amino]-2-(trifluoromethoxy)phenyl]-3H-benzo[e]benzimidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S,4S)-2-[7-[4-[[4-[1-[(1S)-2,2-dimethylcyclopropanecarbonyl]piperidin-4-yl]piperazine-1-carbonyl]amino]-2-(trifluoromethoxy)phenyl]-3H-benzo[e]benzimidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(1S)-2-[(2S,4S)-2-[5-[4-[4-[[4-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]piperidine-1-carbonyl]amino]-2-(trifluoromethoxy)phenyl]phenyl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate;methyl N-[(2S)-1-[(2S,4S)-2-[7-[4-[[4-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]piperazine-1-carbonyl]amino]-2-(trifluoromethoxy)phenyl]-3H-benzo[e]benzimidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N1C[C@@H](C)C[C@H]1c1nc2c(ccc3cc(-c4ccc(NC(=O)N5CCN(C6CCN(C(=O)C(C)(C)C)CC6)CC5)cc4OC(F)(F)F)ccc32)[nH]1)C(C)C.COC(=O)N[C@H](C(=O)N1C[C@@H](C)C[C@H]1c1nc2c(ccc3cc(-c4ccc(NC(=O)N5CCN(C6CCN(C(=O)C7CC7)CC6)CC5)cc4OC(F)(F)F)ccc32)[nH]1)C(C)C.COC(=O)N[C@H](C(=O)N1C[C@@H](C)C[C@H]1c1nc2c(ccc3cc(-c4ccc(NC(=O)N5CCN(C6CCN(C(=O)[C@H]7CC7(C)C)CC6)CC5)cc4OC(F)(F)F)ccc32)[nH]1)C(C)C.COC(=O)N[C@H](C(=O)N1C[C@@H](C)C[C@H]1c1ncc(-c2ccc(-c3ccc(NC(=O)N4CCC(N5CCN(C(=O)C(C)(C)C)CC5)CC4)cc3OC(F)(F)F)cc2)[nH]1)C1CCOCC1.
What is the InChIKey of methyl N-[(2S)-1-[(2S,4S)-2-[7-[4-[[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]piperazine-1-carbonyl]amino]-2-(trifluoromethoxy)phenyl]-3H-benzo[e]benzimidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S,4S)-2-[7-[4-[[4-[1-[(1S)-2,2-dimethylcyclopropanecarbonyl]piperidin-4-yl]piperazine-1-carbonyl]amino]-2-(trifluoromethoxy)phenyl]-3H-benzo[e]benzimidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(1S)-2-[(2S,4S)-2-[5-[4-[4-[[4-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]piperidine-1-carbonyl]amino]-2-(trifluoromethoxy)phenyl]phenyl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate;methyl N-[(2S)-1-[(2S,4S)-2-[7-[4-[[4-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]piperazine-1-carbonyl]amino]-2-(trifluoromethoxy)phenyl]-3H-benzo[e]benzimidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is KLSKKDDNRVZPRX-MOXFTMEISA-N. The full InChI is InChI=1S/C46H57F3N8O6.C45H59F3N8O7.C45H57F3N8O6.C44H53F3N8O6/c1-26(2)38(53-44(61)62-6)42(59)57-25-27(3)21-36(57)40-51-35-12-8-29-22-28(7-10-33(29)39(35)52-40)32-11-9-30(23-37(32)63-46(47,48)49)50-43(60)56-19-17-54(18-20-56)31-13-15-55(16-14-31)41(58)34-24-45(34,4)5;1-28-24-36(56(27-28)40(57)38(52-43(60)61-5)31-14-22-62-23-15-31)39-49-26-35(51-39)30-8-6-29(7-9-30)34-11-10-32(25-37(34)63-45(46,47)48)50-42(59)55-16-12-33(13-17-55)53-18-20-54(21-19-53)41(58)44(2,3)4;1-26(2)37(52-43(60)61-7)40(57)56-25-27(3)22-35(56)39-50-34-13-9-29-23-28(8-11-33(29)38(34)51-39)32-12-10-30(24-36(32)62-45(46,47)48)49-42(59)55-20-18-53(19-21-55)31-14-16-54(17-15-31)41(58)44(4,5)6;1-25(2)37(51-43(59)60-4)41(57)55-24-26(3)21-35(55)39-49-34-12-8-29-22-28(7-10-33(29)38(34)50-39)32-11-9-30(23-36(32)61-44(45,46)47)48-42(58)54-19-17-52(18-20-54)31-13-15-53(16-14-31)40(56)27-5-6-27/h7-12,22-23,26-27,31,34,36,38H,13-21,24-25H2,1-6H3,(H,50,60)(H,51,52)(H,53,61);6-11,25-26,28,31,33,36,38H,12-24,27H2,1-5H3,(H,49,51)(H,50,59)(H,52,60);8-13,23-24,26-27,31,35,37H,14-22,25H2,1-7H3,(H,49,59)(H,50,51)(H,52,60);7-12,22-23,25-27,31,35,37H,5-6,13-21,24H2,1-4H3,(H,48,58)(H,49,50)(H,51,59)/t27-,34+,36-,38-;28-,36-,38-;27-,35-,37-;26-,35-,37-/m0000/s1.
What are the key properties of methyl N-[(2S)-1-[(2S,4S)-2-[7-[4-[[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]piperazine-1-carbonyl]amino]-2-(trifluoromethoxy)phenyl]-3H-benzo[e]benzimidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S,4S)-2-[7-[4-[[4-[1-[(1S)-2,2-dimethylcyclopropanecarbonyl]piperidin-4-yl]piperazine-1-carbonyl]amino]-2-(trifluoromethoxy)phenyl]-3H-benzo[e]benzimidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(1S)-2-[(2S,4S)-2-[5-[4-[4-[[4-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]piperidine-1-carbonyl]amino]-2-(trifluoromethoxy)phenyl]phenyl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate;methyl N-[(2S)-1-[(2S,4S)-2-[7-[4-[[4-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]piperazine-1-carbonyl]amino]-2-(trifluoromethoxy)phenyl]-3H-benzo[e]benzimidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
methyl N-[(2S)-1-[(2S,4S)-2-[7-[4-[[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]piperazine-1-carbonyl]amino]-2-(trifluoromethoxy)phenyl]-3H-benzo[e]benzimidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S,4S)-2-[7-[4-[[4-[1-[(1S)-2,2-dimethylcyclopropanecarbonyl]piperidin-4-yl]piperazine-1-carbonyl]amino]-2-(trifluoromethoxy)phenyl]-3H-benzo[e]benzimidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(1S)-2-[(2S,4S)-2-[5-[4-[4-[[4-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]piperidine-1-carbonyl]amino]-2-(trifluoromethoxy)phenyl]phenyl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate;methyl N-[(2S)-1-[(2S,4S)-2-[7-[4-[[4-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]piperazine-1-carbonyl]amino]-2-(trifluoromethoxy)phenyl]-3H-benzo[e]benzimidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 3465.96 g/mol, XLogP of 29.53, 35 rotatable bonds, 12 hydrogen bond donors, and 33 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(2S)-1-[(2S,4S)-2-[7-[4-[[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]piperazine-1-carbonyl]amino]-2-(trifluoromethoxy)phenyl]-3H-benzo[e]benzimidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S,4S)-2-[7-[4-[[4-[1-[(1S)-2,2-dimethylcyclopropanecarbonyl]piperidin-4-yl]piperazine-1-carbonyl]amino]-2-(trifluoromethoxy)phenyl]-3H-benzo[e]benzimidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(1S)-2-[(2S,4S)-2-[5-[4-[4-[[4-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]piperidine-1-carbonyl]amino]-2-(trifluoromethoxy)phenyl]phenyl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate;methyl N-[(2S)-1-[(2S,4S)-2-[7-[4-[[4-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]piperazine-1-carbonyl]amino]-2-(trifluoromethoxy)phenyl]-3H-benzo[e]benzimidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 159171303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).