tert-butyl (2S)-2-[6-[6-(2-cyclopentyl-3H-benzimidazol-5-yl)quinolin-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[6-[7-(2-cyclopentyl-1H-imidazol-5-yl)isoquinolin-3-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-[6-[6-[2-[(3R)-oxan-3-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]morpholine-4-carboxylate;methyl N-[(2S)-1-[(3R)-3-[5-[6-[2-[(3R)-4-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]morpholin-3-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-imidazol-2-yl]morpholin-4-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[6-[2-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]quinolin-6-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C191H212N34O22 — CID 159064806

IUPACtert-butyl (2S)-2-[6-[6-(2-cyclopentyl-3H-benzimidazol-5-yl)quinolin-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[6-[7-(2-cyclopentyl-1H-imidazol-5-yl)isoquinolin-3-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-[6-[6-[2-[(3R)-oxan-3-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]morpholine-4-carboxylate;methyl N-[(2S)-1-[(3R)-3-[5-[6-[2-[(3R)-4-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]morpholin-3-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-imidazol-2-yl]morpholin-4-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[6-[2-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]quinolin-6-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1c1nc2ccc(-c3cc4ccc(-c5cnc(C6CCCC6)[nH]5)cc4cn3)cc2[nH]1.CC(C)(C)OC(=O)N1CCC[C@H]1c1nc2ccc(-c3ccc4cc(-c5ccc6nc(C7CCCC7)[nH]c6c5)ccc4n3)cc2[nH]1.CC(C)(C)OC(=O)N1CCOC[C@H]1c1nc2ccc(-c3ccc4cc(-c5cnc([C@H]6CCCOC6)[nH]5)ccc4c3)cc2[nH]1.COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2ccc(-c3ccc4nc(-c5ccc6nc([C@@H]7CCCN7C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]c6c5)ccc4c3)cc2[nH]1)C(C)C.COC(=O)N[C@H](C(=O)N1CCOC[C@H]1c1ncc(-c2ccc3cc(-c4ccc5nc([C@@H]6COCCN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]c5c4)ccc3c2)[nH]1)C(C)C
InChIInChI=1S/C45H51N9O6.C42H50N8O8.C37H38N6O2.C34H37N5O4.C33H36N6O2/c1-24(2)38(51-44(57)59-5)42(55)53-19-7-9-36(53)40-47-32-17-12-27(22-34(32)49-40)26-11-15-30-28(21-26)13-16-31(46-30)29-14-18-33-35(23-29)50-41(48-33)37-10-8-20-54(37)43(56)39(25(3)4)52-45(58)60-6;1-23(2)35(47-41(53)55-5)39(51)49-13-15-57-21-33(49)37-43-20-32(46-37)29-10-9-25-17-26(7-8-27(25)18-29)28-11-12-30-31(19-28)45-38(44-30)34-22-58-16-14-50(34)40(52)36(24(3)4)48-42(54)56-6;1-37(2,3)45-36(44)43-18-6-9-33(43)35-40-30-17-13-26(21-32(30)42-35)28-15-12-25-19-23(10-14-27(25)38-28)24-11-16-29-31(20-24)41-34(39-29)22-7-4-5-8-22;1-34(2,3)43-33(40)39-12-14-42-20-30(39)32-36-27-11-10-24(17-28(27)37-32)22-6-7-23-16-25(9-8-21(23)15-22)29-18-35-31(38-29)26-5-4-13-41-19-26;1-33(2,3)41-32(40)39-14-6-9-29(39)31-36-25-13-12-23(17-27(25)37-31)26-16-21-10-11-22(15-24(21)18-34-26)28-19-35-30(38-28)20-7-4-5-8-20/h11-18,21-25,36-39H,7-10,19-20H2,1-6H3,(H,47,49)(H,48,50)(H,51,57)(H,52,58);7-12,17-20,23-24,33-36H,13-16,21-22H2,1-6H3,(H,43,46)(H,44,45)(H,47,53)(H,48,54);10-17,19-22,33H,4-9,18H2,1-3H3,(H,39,41)(H,40,42);6-11,15-18,26,30H,4-5,12-14,19-20H2,1-3H3,(H,35,38)(H,36,37);10-13,15-20,29H,4-9,14H2,1-3H3,(H,35,38)(H,36,37)/t36-,37-,38-,39-;33-,34-,35-,36-;33-;26-,30-;29-/m00000/s1
InChIKeyJYXNMLULRLFXBW-WZLJKQCASA-N
MW3336.01 g/mol
LogP36.67
Rot. Bonds32

About tert-butyl (2S)-2-[6-[6-(2-cyclopentyl-3H-benzimidazol-5-yl)quinolin-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[6-[7-(2-cyclopentyl-1H-imidazol-5-yl)isoquinolin-3-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-[6-[6-[2-[(3R)-oxan-3-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]morpholine-4-carboxylate;methyl N-[(2S)-1-[(3R)-3-[5-[6-[2-[(3R)-4-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]morpholin-3-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-imidazol-2-yl]morpholin-4-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[6-[2-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]quinolin-6-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

tert-butyl (2S)-2-[6-[6-(2-cyclopentyl-3H-benzimidazol-5-yl)quinolin-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[6-[7-(2-cyclopentyl-1H-imidazol-5-yl)isoquinolin-3-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-[6-[6-[2-[(3R)-oxan-3-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]morpholine-4-carboxylate;methyl N-[(2S)-1-[(3R)-3-[5-[6-[2-[(3R)-4-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]morpholin-3-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-imidazol-2-yl]morpholin-4-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[6-[2-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]quinolin-6-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 159064806) has the molecular formula C191H212N34O22 and a molecular weight of 3336.01 g/mol. Its IUPAC name is tert-butyl (2S)-2-[6-[6-(2-cyclopentyl-3H-benzimidazol-5-yl)quinolin-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[6-[7-(2-cyclopentyl-1H-imidazol-5-yl)isoquinolin-3-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-[6-[6-[2-[(3R)-oxan-3-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]morpholine-4-carboxylate;methyl N-[(2S)-1-[(3R)-3-[5-[6-[2-[(3R)-4-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]morpholin-3-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-imidazol-2-yl]morpholin-4-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[6-[2-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]quinolin-6-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[6-[6-(2-cyclopentyl-3H-benzimidazol-5-yl)quinolin-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[6-[7-(2-cyclopentyl-1H-imidazol-5-yl)isoquinolin-3-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-[6-[6-[2-[(3R)-oxan-3-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]morpholine-4-carboxylate;methyl N-[(2S)-1-[(3R)-3-[5-[6-[2-[(3R)-4-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]morpholin-3-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-imidazol-2-yl]morpholin-4-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[6-[2-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]quinolin-6-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID159064806
Molecular FormulaC191H212N34O22
Molecular Weight3336.01 g/mol
Exact Mass3333.65
IUPAC Nametert-butyl (2S)-2-[6-[6-(2-cyclopentyl-3H-benzimidazol-5-yl)quinolin-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[6-[7-(2-cyclopentyl-1H-imidazol-5-yl)isoquinolin-3-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-[6-[6-[2-[(3R)-oxan-3-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]morpholine-4-carboxylate;methyl N-[(2S)-1-[(3R)-3-[5-[6-[2-[(3R)-4-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]morpholin-3-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-imidazol-2-yl]morpholin-4-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[6-[2-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]quinolin-6-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1c1nc2ccc(-c3cc4ccc(-c5cnc(C6CCCC6)[nH]5)cc4cn3)cc2[nH]1.CC(C)(C)OC(=O)N1CCC[C@H]1c1nc2ccc(-c3ccc4cc(-c5ccc6nc(C7CCCC7)[nH]c6c5)ccc4n3)cc2[nH]1.CC(C)(C)OC(=O)N1CCOC[C@H]1c1nc2ccc(-c3ccc4cc(-c5cnc([C@H]6CCCOC6)[nH]5)ccc4c3)cc2[nH]1.COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2ccc(-c3ccc4nc(-c5ccc6nc([C@@H]7CCCN7C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]c6c5)ccc4c3)cc2[nH]1)C(C)C.COC(=O)N[C@H](C(=O)N1CCOC[C@H]1c1ncc(-c2ccc3cc(-c4ccc5nc([C@@H]6COCCN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]c5c4)ccc3c2)[nH]1)C(C)C
InChIInChI=1S/C45H51N9O6.C42H50N8O8.C37H38N6O2.C34H37N5O4.C33H36N6O2/c1-24(2)38(51-44(57)59-5)42(55)53-19-7-9-36(53)40-47-32-17-12-27(22-34(32)49-40)26-11-15-30-28(21-26)13-16-31(46-30)29-14-18-33-35(23-29)50-41(48-33)37-10-8-20-54(37)43(56)39(25(3)4)52-45(58)60-6;1-23(2)35(47-41(53)55-5)39(51)49-13-15-57-21-33(49)37-43-20-32(46-37)29-10-9-25-17-26(7-8-27(25)18-29)28-11-12-30-31(19-28)45-38(44-30)34-22-58-16-14-50(34)40(52)36(24(3)4)48-42(54)56-6;1-37(2,3)45-36(44)43-18-6-9-33(43)35-40-30-17-13-26(21-32(30)42-35)28-15-12-25-19-23(10-14-27(25)38-28)24-11-16-29-31(20-24)41-34(39-29)22-7-4-5-8-22;1-34(2,3)43-33(40)39-12-14-42-20-30(39)32-36-27-11-10-24(17-28(27)37-32)22-6-7-23-16-25(9-8-21(23)15-22)29-18-35-31(38-29)26-5-4-13-41-19-26;1-33(2,3)41-32(40)39-14-6-9-29(39)31-36-25-13-12-23(17-27(25)37-31)26-16-21-10-11-22(15-24(21)18-34-26)28-19-35-30(38-28)20-7-4-5-8-20/h11-18,21-25,36-39H,7-10,19-20H2,1-6H3,(H,47,49)(H,48,50)(H,51,57)(H,52,58);7-12,17-20,23-24,33-36H,13-16,21-22H2,1-6H3,(H,43,46)(H,44,45)(H,47,53)(H,48,54);10-17,19-22,33H,4-9,18H2,1-3H3,(H,39,41)(H,40,42);6-11,15-18,26,30H,4-5,12-14,19-20H2,1-3H3,(H,35,38)(H,36,37);10-13,15-20,29H,4-9,14H2,1-3H3,(H,35,38)(H,36,37)/t36-,37-,38-,39-;33-,34-,35-,36-;33-;26-,30-;29-/m00000/s1
InChIKeyJYXNMLULRLFXBW-WZLJKQCASA-N
XLogP36.67
TPSA685.57 Ų
H-Bond Donors14
H-Bond Acceptors35
Rotatable Bonds32
Heavy Atoms247
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003336.01
LogP ≤ 536.67
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1035

Analyze tert-butyl (2S)-2-[6-[6-(2-cyclopentyl-3H-benzimidazol-5-yl)quinolin-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[6-[7-(2-cyclopentyl-1H-imidazol-5-yl)isoquinolin-3-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-[6-[6-[2-[(3R)-oxan-3-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]morpholine-4-carboxylate;methyl N-[(2S)-1-[(3R)-3-[5-[6-[2-[(3R)-4-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]morpholin-3-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-imidazol-2-yl]morpholin-4-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[6-[2-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]quinolin-6-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate with MolForge

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Related Compounds

tert-butyl 2-[6-[6-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate
CID 76758761
tert-butyl (2S)-2-[5-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]quinolin-2-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
CID 70145351
methyl N-[(2S)-1-[(2S)-2-[5-[6-[2-[(3R)-4-[(2S)-2-(methoxycarbonylamino)propanoyl]morpholin-3-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate
CID 54759604
tert-butyl (2S)-2-[6-[9,9-difluoro-7-[2-[(2S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate
CID 67682234
methyl N-[(1S)-1-cyclopentyl-2-[(2S)-2-[5-[6-[2-[(3R)-4-[(2S)-2-cyclopentyl-2-(methoxycarbonylamino)acetyl]morpholin-3-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate
CID 67949667
methyl N-[(1S)-1-[[(3R)-3-[6-[6-[2-[(3R)-4-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]morpholin-3-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]morpholine-4-carbonyl]amino]-2-methylpropyl]carbamate
CID 155552562
methyl N-[(2S)-1-[(2S)-2-[5-[6-[2-[(2S)-1-[(2S)-2,3-dimethylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 58421370
tert-butyl (2S)-2-[5-[4-[5-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]thieno[3,2-b]thiophen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
CID 67240219
tert-butyl (2S)-2-[5-[2-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]thieno[3,2-b]thiophen-5-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
CID 58310363
methyl N-[(1S)-2-[(2S)-2-[5-[3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]isoquinolin-7-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate
CID 46223023
methyl N-[(2S)-3-methyl-1-[(2S)-2-[6-[6-[2-[(2S)-1-(3-methylbutanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate
CID 70668504
methyl N-[(2S)-1-[(2S)-2-[5-[7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]quinolin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 58316287

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[6-[6-(2-cyclopentyl-3H-benzimidazol-5-yl)quinolin-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[6-[7-(2-cyclopentyl-1H-imidazol-5-yl)isoquinolin-3-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-[6-[6-[2-[(3R)-oxan-3-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]morpholine-4-carboxylate;methyl N-[(2S)-1-[(3R)-3-[5-[6-[2-[(3R)-4-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]morpholin-3-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-imidazol-2-yl]morpholin-4-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[6-[2-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]quinolin-6-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of tert-butyl (2S)-2-[6-[6-(2-cyclopentyl-3H-benzimidazol-5-yl)quinolin-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[6-[7-(2-cyclopentyl-1H-imidazol-5-yl)isoquinolin-3-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-[6-[6-[2-[(3R)-oxan-3-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]morpholine-4-carboxylate;methyl N-[(2S)-1-[(3R)-3-[5-[6-[2-[(3R)-4-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]morpholin-3-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-imidazol-2-yl]morpholin-4-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[6-[2-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]quinolin-6-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 159064806) is tert-butyl (2S)-2-[6-[6-(2-cyclopentyl-3H-benzimidazol-5-yl)quinolin-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[6-[7-(2-cyclopentyl-1H-imidazol-5-yl)isoquinolin-3-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-[6-[6-[2-[(3R)-oxan-3-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]morpholine-4-carboxylate;methyl N-[(2S)-1-[(3R)-3-[5-[6-[2-[(3R)-4-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]morpholin-3-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-imidazol-2-yl]morpholin-4-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[6-[2-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]quinolin-6-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl (2S)-2-[6-[6-(2-cyclopentyl-3H-benzimidazol-5-yl)quinolin-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[6-[7-(2-cyclopentyl-1H-imidazol-5-yl)isoquinolin-3-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-[6-[6-[2-[(3R)-oxan-3-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]morpholine-4-carboxylate;methyl N-[(2S)-1-[(3R)-3-[5-[6-[2-[(3R)-4-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]morpholin-3-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-imidazol-2-yl]morpholin-4-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[6-[2-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]quinolin-6-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for tert-butyl (2S)-2-[6-[6-(2-cyclopentyl-3H-benzimidazol-5-yl)quinolin-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[6-[7-(2-cyclopentyl-1H-imidazol-5-yl)isoquinolin-3-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-[6-[6-[2-[(3R)-oxan-3-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]morpholine-4-carboxylate;methyl N-[(2S)-1-[(3R)-3-[5-[6-[2-[(3R)-4-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]morpholin-3-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-imidazol-2-yl]morpholin-4-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[6-[2-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]quinolin-6-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is CC(C)(C)OC(=O)N1CCC[C@H]1c1nc2ccc(-c3cc4ccc(-c5cnc(C6CCCC6)[nH]5)cc4cn3)cc2[nH]1.CC(C)(C)OC(=O)N1CCC[C@H]1c1nc2ccc(-c3ccc4cc(-c5ccc6nc(C7CCCC7)[nH]c6c5)ccc4n3)cc2[nH]1.CC(C)(C)OC(=O)N1CCOC[C@H]1c1nc2ccc(-c3ccc4cc(-c5cnc([C@H]6CCCOC6)[nH]5)ccc4c3)cc2[nH]1.COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2ccc(-c3ccc4nc(-c5ccc6nc([C@@H]7CCCN7C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]c6c5)ccc4c3)cc2[nH]1)C(C)C.COC(=O)N[C@H](C(=O)N1CCOC[C@H]1c1ncc(-c2ccc3cc(-c4ccc5nc([C@@H]6COCCN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]c5c4)ccc3c2)[nH]1)C(C)C.
What is the InChIKey of tert-butyl (2S)-2-[6-[6-(2-cyclopentyl-3H-benzimidazol-5-yl)quinolin-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[6-[7-(2-cyclopentyl-1H-imidazol-5-yl)isoquinolin-3-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-[6-[6-[2-[(3R)-oxan-3-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]morpholine-4-carboxylate;methyl N-[(2S)-1-[(3R)-3-[5-[6-[2-[(3R)-4-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]morpholin-3-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-imidazol-2-yl]morpholin-4-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[6-[2-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]quinolin-6-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is JYXNMLULRLFXBW-WZLJKQCASA-N. The full InChI is InChI=1S/C45H51N9O6.C42H50N8O8.C37H38N6O2.C34H37N5O4.C33H36N6O2/c1-24(2)38(51-44(57)59-5)42(55)53-19-7-9-36(53)40-47-32-17-12-27(22-34(32)49-40)26-11-15-30-28(21-26)13-16-31(46-30)29-14-18-33-35(23-29)50-41(48-33)37-10-8-20-54(37)43(56)39(25(3)4)52-45(58)60-6;1-23(2)35(47-41(53)55-5)39(51)49-13-15-57-21-33(49)37-43-20-32(46-37)29-10-9-25-17-26(7-8-27(25)18-29)28-11-12-30-31(19-28)45-38(44-30)34-22-58-16-14-50(34)40(52)36(24(3)4)48-42(54)56-6;1-37(2,3)45-36(44)43-18-6-9-33(43)35-40-30-17-13-26(21-32(30)42-35)28-15-12-25-19-23(10-14-27(25)38-28)24-11-16-29-31(20-24)41-34(39-29)22-7-4-5-8-22;1-34(2,3)43-33(40)39-12-14-42-20-30(39)32-36-27-11-10-24(17-28(27)37-32)22-6-7-23-16-25(9-8-21(23)15-22)29-18-35-31(38-29)26-5-4-13-41-19-26;1-33(2,3)41-32(40)39-14-6-9-29(39)31-36-25-13-12-23(17-27(25)37-31)26-16-21-10-11-22(15-24(21)18-34-26)28-19-35-30(38-28)20-7-4-5-8-20/h11-18,21-25,36-39H,7-10,19-20H2,1-6H3,(H,47,49)(H,48,50)(H,51,57)(H,52,58);7-12,17-20,23-24,33-36H,13-16,21-22H2,1-6H3,(H,43,46)(H,44,45)(H,47,53)(H,48,54);10-17,19-22,33H,4-9,18H2,1-3H3,(H,39,41)(H,40,42);6-11,15-18,26,30H,4-5,12-14,19-20H2,1-3H3,(H,35,38)(H,36,37);10-13,15-20,29H,4-9,14H2,1-3H3,(H,35,38)(H,36,37)/t36-,37-,38-,39-;33-,34-,35-,36-;33-;26-,30-;29-/m00000/s1.
What are the key properties of tert-butyl (2S)-2-[6-[6-(2-cyclopentyl-3H-benzimidazol-5-yl)quinolin-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[6-[7-(2-cyclopentyl-1H-imidazol-5-yl)isoquinolin-3-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-[6-[6-[2-[(3R)-oxan-3-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]morpholine-4-carboxylate;methyl N-[(2S)-1-[(3R)-3-[5-[6-[2-[(3R)-4-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]morpholin-3-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-imidazol-2-yl]morpholin-4-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[6-[2-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]quinolin-6-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
tert-butyl (2S)-2-[6-[6-(2-cyclopentyl-3H-benzimidazol-5-yl)quinolin-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[6-[7-(2-cyclopentyl-1H-imidazol-5-yl)isoquinolin-3-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-[6-[6-[2-[(3R)-oxan-3-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]morpholine-4-carboxylate;methyl N-[(2S)-1-[(3R)-3-[5-[6-[2-[(3R)-4-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]morpholin-3-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-imidazol-2-yl]morpholin-4-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[6-[2-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]quinolin-6-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 3336.01 g/mol, XLogP of 36.67, 32 rotatable bonds, 14 hydrogen bond donors, and 35 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[6-[6-(2-cyclopentyl-3H-benzimidazol-5-yl)quinolin-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[6-[7-(2-cyclopentyl-1H-imidazol-5-yl)isoquinolin-3-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-[6-[6-[2-[(3R)-oxan-3-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]morpholine-4-carboxylate;methyl N-[(2S)-1-[(3R)-3-[5-[6-[2-[(3R)-4-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]morpholin-3-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-imidazol-2-yl]morpholin-4-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[6-[2-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]quinolin-6-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 159064806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).