tert-butyl (2S)-4,4-difluoro-2-[5-[4-[4-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3,5-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-12-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-methyl-8-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-4,6-dihydro-3H-imidazo[4,5-d][2]benzazepin-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[12-[4-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3,5-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-12-yl]-3,5-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-4-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[12-[3-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3,5-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-4-yl]pyrrolidine-1-carboxylate

C159H195F2N25O16 — CID 158811744

IUPACtert-butyl (2S)-4,4-difluoro-2-[5-[4-[4-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3,5-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-12-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-methyl-8-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-4,6-dihydro-3H-imidazo[4,5-d][2]benzazepin-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[12-[4-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3,5-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-12-yl]-3,5-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-4-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[12-[3-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3,5-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-4-yl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(F)(F)C[C@H]1c1ncc(-c2ccc(-c3ccc4c(c3)CCCc3[nH]c([C@@H]5CCCN5C(=O)OC(C)(C)C)nc3-4)cc2)[nH]1.CC(C)(C)OC(=O)N1CCC[C@H]1c1nc2c([nH]1)CCCc1cc(-c3ccc4c(c3)CCCc3[nH]c([C@@H]5CCCN5C(=O)OC(C)(C)C)nc3-4)ccc1-2.CC(C)(C)OC(=O)N1CCC[C@H]1c1ncc(-c2cccc(-c3ccc4c(c3)CCCc3[nH]c([C@@H]5CCCN5C(=O)OC(C)(C)C)nc3-4)c2)[nH]1.CN1Cc2cc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)OC(C)(C)C)[nH]4)cc3)ccc2-c2nc([C@@H]3CCCN3C(=O)OC(C)(C)C)[nH]c2C1
InChIInChI=1S/C42H52N6O4.C39H46F2N6O4.C39H49N7O4.C39H48N6O4/c1-41(2,3)51-39(49)47-21-9-15-33(47)37-43-31-13-7-11-27-23-25(17-19-29(27)35(31)45-37)26-18-20-30-28(24-26)12-8-14-32-36(30)46-38(44-32)34-16-10-22-48(34)40(50)52-42(4,5)6;1-37(2,3)50-35(48)46-18-8-11-30(46)34-43-28-10-7-9-26-19-25(16-17-27(26)32(28)45-34)23-12-14-24(15-13-23)29-21-42-33(44-29)31-20-39(40,41)22-47(31)36(49)51-38(4,5)6;1-38(2,3)49-36(47)45-18-8-10-31(45)34-40-21-29(41-34)25-14-12-24(13-15-25)26-16-17-28-27(20-26)22-44(7)23-30-33(28)43-35(42-30)32-11-9-19-46(32)37(48)50-39(4,5)6;1-38(2,3)48-36(46)44-19-9-15-31(44)34-40-23-30(42-34)27-13-7-11-24(22-27)25-17-18-28-26(21-25)12-8-14-29-33(28)43-35(41-29)32-16-10-20-45(32)37(47)49-39(4,5)6/h17-20,23-24,33-34H,7-16,21-22H2,1-6H3,(H,43,45)(H,44,46);12-17,19,21,30-31H,7-11,18,20,22H2,1-6H3,(H,42,44)(H,43,45);12-17,20-21,31-32H,8-11,18-19,22-23H2,1-7H3,(H,40,41)(H,42,43);7,11,13,17-18,21-23,31-32H,8-10,12,14-16,19-20H2,1-6H3,(H,40,42)(H,41,43)/t33-,34-;30-,31-;2*31-,32-/m0000/s1
InChIKeyIUTWKYXKFKFYKX-QNZNUZAKSA-N
MW2750.46 g/mol
LogP35.26
Rot. Bonds15

About tert-butyl (2S)-4,4-difluoro-2-[5-[4-[4-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3,5-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-12-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-methyl-8-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-4,6-dihydro-3H-imidazo[4,5-d][2]benzazepin-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[12-[4-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3,5-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-12-yl]-3,5-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-4-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[12-[3-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3,5-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-4-yl]pyrrolidine-1-carboxylate

tert-butyl (2S)-4,4-difluoro-2-[5-[4-[4-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3,5-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-12-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-methyl-8-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-4,6-dihydro-3H-imidazo[4,5-d][2]benzazepin-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[12-[4-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3,5-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-12-yl]-3,5-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-4-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[12-[3-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3,5-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-4-yl]pyrrolidine-1-carboxylate (PubChem CID 158811744) has the molecular formula C159H195F2N25O16 and a molecular weight of 2750.46 g/mol. Its IUPAC name is tert-butyl (2S)-4,4-difluoro-2-[5-[4-[4-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3,5-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-12-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-methyl-8-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-4,6-dihydro-3H-imidazo[4,5-d][2]benzazepin-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[12-[4-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3,5-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-12-yl]-3,5-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-4-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[12-[3-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3,5-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-4-yl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-4,4-difluoro-2-[5-[4-[4-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3,5-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-12-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-methyl-8-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-4,6-dihydro-3H-imidazo[4,5-d][2]benzazepin-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[12-[4-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3,5-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-12-yl]-3,5-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-4-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[12-[3-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3,5-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-4-yl]pyrrolidine-1-carboxylate
PubChem CID158811744
Molecular FormulaC159H195F2N25O16
Molecular Weight2750.46 g/mol
Exact Mass2748.52
IUPAC Nametert-butyl (2S)-4,4-difluoro-2-[5-[4-[4-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3,5-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-12-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-methyl-8-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-4,6-dihydro-3H-imidazo[4,5-d][2]benzazepin-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[12-[4-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3,5-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-12-yl]-3,5-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-4-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[12-[3-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3,5-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-4-yl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(F)(F)C[C@H]1c1ncc(-c2ccc(-c3ccc4c(c3)CCCc3[nH]c([C@@H]5CCCN5C(=O)OC(C)(C)C)nc3-4)cc2)[nH]1.CC(C)(C)OC(=O)N1CCC[C@H]1c1nc2c([nH]1)CCCc1cc(-c3ccc4c(c3)CCCc3[nH]c([C@@H]5CCCN5C(=O)OC(C)(C)C)nc3-4)ccc1-2.CC(C)(C)OC(=O)N1CCC[C@H]1c1ncc(-c2cccc(-c3ccc4c(c3)CCCc3[nH]c([C@@H]5CCCN5C(=O)OC(C)(C)C)nc3-4)c2)[nH]1.CN1Cc2cc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)OC(C)(C)C)[nH]4)cc3)ccc2-c2nc([C@@H]3CCCN3C(=O)OC(C)(C)C)[nH]c2C1
InChIInChI=1S/C42H52N6O4.C39H46F2N6O4.C39H49N7O4.C39H48N6O4/c1-41(2,3)51-39(49)47-21-9-15-33(47)37-43-31-13-7-11-27-23-25(17-19-29(27)35(31)45-37)26-18-20-30-28(24-26)12-8-14-32-36(30)46-38(44-32)34-16-10-22-48(34)40(50)52-42(4,5)6;1-37(2,3)50-35(48)46-18-8-11-30(46)34-43-28-10-7-9-26-19-25(16-17-27(26)32(28)45-34)23-12-14-24(15-13-23)29-21-42-33(44-29)31-20-39(40,41)22-47(31)36(49)51-38(4,5)6;1-38(2,3)49-36(47)45-18-8-10-31(45)34-40-21-29(41-34)25-14-12-24(13-15-25)26-16-17-28-27(20-26)22-44(7)23-30-33(28)43-35(42-30)32-11-9-19-46(32)37(48)50-39(4,5)6;1-38(2,3)48-36(46)44-19-9-15-31(44)34-40-23-30(42-34)27-13-7-11-24(22-27)25-17-18-28-26(21-25)12-8-14-29-33(28)43-35(41-29)32-16-10-20-45(32)37(47)49-39(4,5)6/h17-20,23-24,33-34H,7-16,21-22H2,1-6H3,(H,43,45)(H,44,46);12-17,19,21,30-31H,7-11,18,20,22H2,1-6H3,(H,42,44)(H,43,45);12-17,20-21,31-32H,8-11,18-19,22-23H2,1-7H3,(H,40,41)(H,42,43);7,11,13,17-18,21-23,31-32H,8-10,12,14-16,19-20H2,1-6H3,(H,40,42)(H,41,43)/t33-,34-;30-,31-;2*31-,32-/m0000/s1
InChIKeyIUTWKYXKFKFYKX-QNZNUZAKSA-N
XLogP35.26
TPSA469.00 Ų
H-Bond Donors8
H-Bond Acceptors25
Rotatable Bonds15
Heavy Atoms202
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002750.46
LogP ≤ 535.26
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

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

Analyze tert-butyl (2S)-4,4-difluoro-2-[5-[4-[4-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3,5-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-12-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-methyl-8-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-4,6-dihydro-3H-imidazo[4,5-d][2]benzazepin-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[12-[4-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3,5-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-12-yl]-3,5-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-4-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[12-[3-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3,5-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-4-yl]pyrrolidine-1-carboxylate with MolForge

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Related Compounds

methyl N-[(2S)-1-[(2S)-2-[5-[7-[2-[(2S)-4,4-difluoro-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-4,5,9,10-tetrahydropyren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 134143367
tert-butyl (2S)-2-[5-[2-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-5-(trifluoromethyl)-1H-imidazol-4-yl]phenyl]pyrimidin-5-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
CID 24810436
tert-butyl (2S)-2-[4-[4-[4-[2-[(1S)-1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-1H-imidazol-5-yl]phenyl]phenyl]-5-(trifluoromethyl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
CID 24810490
tert-butyl (2S)-2-[12-[3-fluoro-4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3,5-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-4-yl]pyrrolidine-1-carboxylate
CID 44188737
tert-butyl (2S)-4,4-difluoro-2-[5-[4-[4-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3,5-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-12-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
CID 44188738
tert-butyl (2S)-2-[7-[3-fluoro-4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-4,5-dihydro-3H-benzo[e]benzimidazol-2-yl]pyrrolidine-1-carboxylate
CID 44189087
tert-butyl (2S)-4,4-difluoro-2-[7-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-4,5-dihydro-3H-benzo[e]benzimidazol-2-yl]pyrrolidine-1-carboxylate
CID 44189266
tert-butyl (2S)-2-[5-[4-[4-[5-fluoro-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
CID 56961320
tert-butyl (2S)-2-[5-[4-[4-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-5-(trifluoromethyl)-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
CID 57611003
tert-butyl (2S)-4,4-difluoro-2-[5-[4-[3-fluoro-4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
CID 57611054
tert-butyl (2S)-2-[12-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-5-(3,3,3-trifluoropropyl)-1H-imidazol-4-yl]phenyl]-3,5-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-4-yl]pyrrolidine-1-carboxylate
CID 57816452
(2R)-2-(diethylamino)-1-[(2S)-2-[12-[4-[2-[(2S)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]-4,4-difluoropyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3,5-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-4-yl]pyrrolidin-1-yl]-2-phenylethanone
CID 57816469

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-4,4-difluoro-2-[5-[4-[4-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3,5-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-12-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-methyl-8-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-4,6-dihydro-3H-imidazo[4,5-d][2]benzazepin-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[12-[4-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3,5-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-12-yl]-3,5-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-4-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[12-[3-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3,5-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-4-yl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-4,4-difluoro-2-[5-[4-[4-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3,5-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-12-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-methyl-8-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-4,6-dihydro-3H-imidazo[4,5-d][2]benzazepin-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[12-[4-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3,5-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-12-yl]-3,5-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-4-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[12-[3-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3,5-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-4-yl]pyrrolidine-1-carboxylate (CID 158811744) is tert-butyl (2S)-4,4-difluoro-2-[5-[4-[4-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3,5-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-12-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-methyl-8-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-4,6-dihydro-3H-imidazo[4,5-d][2]benzazepin-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[12-[4-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3,5-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-12-yl]-3,5-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-4-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[12-[3-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3,5-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-4-yl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-4,4-difluoro-2-[5-[4-[4-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3,5-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-12-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-methyl-8-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-4,6-dihydro-3H-imidazo[4,5-d][2]benzazepin-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[12-[4-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3,5-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-12-yl]-3,5-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-4-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[12-[3-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3,5-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-4-yl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-4,4-difluoro-2-[5-[4-[4-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3,5-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-12-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-methyl-8-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-4,6-dihydro-3H-imidazo[4,5-d][2]benzazepin-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[12-[4-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3,5-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-12-yl]-3,5-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-4-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[12-[3-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3,5-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-4-yl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(F)(F)C[C@H]1c1ncc(-c2ccc(-c3ccc4c(c3)CCCc3[nH]c([C@@H]5CCCN5C(=O)OC(C)(C)C)nc3-4)cc2)[nH]1.CC(C)(C)OC(=O)N1CCC[C@H]1c1nc2c([nH]1)CCCc1cc(-c3ccc4c(c3)CCCc3[nH]c([C@@H]5CCCN5C(=O)OC(C)(C)C)nc3-4)ccc1-2.CC(C)(C)OC(=O)N1CCC[C@H]1c1ncc(-c2cccc(-c3ccc4c(c3)CCCc3[nH]c([C@@H]5CCCN5C(=O)OC(C)(C)C)nc3-4)c2)[nH]1.CN1Cc2cc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)OC(C)(C)C)[nH]4)cc3)ccc2-c2nc([C@@H]3CCCN3C(=O)OC(C)(C)C)[nH]c2C1.
What is the InChIKey of tert-butyl (2S)-4,4-difluoro-2-[5-[4-[4-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3,5-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-12-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-methyl-8-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-4,6-dihydro-3H-imidazo[4,5-d][2]benzazepin-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[12-[4-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3,5-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-12-yl]-3,5-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-4-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[12-[3-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3,5-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-4-yl]pyrrolidine-1-carboxylate?
The InChIKey is IUTWKYXKFKFYKX-QNZNUZAKSA-N. The full InChI is InChI=1S/C42H52N6O4.C39H46F2N6O4.C39H49N7O4.C39H48N6O4/c1-41(2,3)51-39(49)47-21-9-15-33(47)37-43-31-13-7-11-27-23-25(17-19-29(27)35(31)45-37)26-18-20-30-28(24-26)12-8-14-32-36(30)46-38(44-32)34-16-10-22-48(34)40(50)52-42(4,5)6;1-37(2,3)50-35(48)46-18-8-11-30(46)34-43-28-10-7-9-26-19-25(16-17-27(26)32(28)45-34)23-12-14-24(15-13-23)29-21-42-33(44-29)31-20-39(40,41)22-47(31)36(49)51-38(4,5)6;1-38(2,3)49-36(47)45-18-8-10-31(45)34-40-21-29(41-34)25-14-12-24(13-15-25)26-16-17-28-27(20-26)22-44(7)23-30-33(28)43-35(42-30)32-11-9-19-46(32)37(48)50-39(4,5)6;1-38(2,3)48-36(46)44-19-9-15-31(44)34-40-23-30(42-34)27-13-7-11-24(22-27)25-17-18-28-26(21-25)12-8-14-29-33(28)43-35(41-29)32-16-10-20-45(32)37(47)49-39(4,5)6/h17-20,23-24,33-34H,7-16,21-22H2,1-6H3,(H,43,45)(H,44,46);12-17,19,21,30-31H,7-11,18,20,22H2,1-6H3,(H,42,44)(H,43,45);12-17,20-21,31-32H,8-11,18-19,22-23H2,1-7H3,(H,40,41)(H,42,43);7,11,13,17-18,21-23,31-32H,8-10,12,14-16,19-20H2,1-6H3,(H,40,42)(H,41,43)/t33-,34-;30-,31-;2*31-,32-/m0000/s1.
What are the key properties of tert-butyl (2S)-4,4-difluoro-2-[5-[4-[4-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3,5-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-12-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-methyl-8-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-4,6-dihydro-3H-imidazo[4,5-d][2]benzazepin-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[12-[4-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3,5-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-12-yl]-3,5-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-4-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[12-[3-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3,5-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-4-yl]pyrrolidine-1-carboxylate?
tert-butyl (2S)-4,4-difluoro-2-[5-[4-[4-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3,5-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-12-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-methyl-8-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-4,6-dihydro-3H-imidazo[4,5-d][2]benzazepin-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[12-[4-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3,5-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-12-yl]-3,5-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-4-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[12-[3-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3,5-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-4-yl]pyrrolidine-1-carboxylate has a molecular weight of 2750.46 g/mol, XLogP of 35.26, 15 rotatable bonds, 8 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-4,4-difluoro-2-[5-[4-[4-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3,5-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-12-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-methyl-8-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-4,6-dihydro-3H-imidazo[4,5-d][2]benzazepin-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[12-[4-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3,5-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-12-yl]-3,5-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-4-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[12-[3-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3,5-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-4-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 158811744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).