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

C200H216N34O18 — CID 160742285

IUPACbenzyl (2S)-2-[4-[7-[4-(2-cyclopentyl-1H-imidazol-5-yl)phenyl]quinolin-3-yl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[6-[7-(2-cyclopentyl-3H-benzimidazol-5-yl)isoquinolin-3-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[4-[7-[4-(2-cyclopentyl-1H-imidazol-5-yl)phenyl]quinolin-3-yl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate;methyl N-[(2S)-1-[(2S)-2-[6-[3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]isoquinolin-7-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-[7-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]quinolin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1C1=NC=C(c2cnc3cc(-c4ccc(-c5cnc(C6CCCC6)[nH]5)cc4)ccc3c2)C1.CC(C)(C)OC(=O)N1CCC[C@H]1c1nc2ccc(-c3cc4ccc(-c5ccc6nc(C7CCCC7)[nH]c6c5)cc4cn3)cc2[nH]1.COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2ccc(-c3ccc4cc(-c5ccc6nc([C@@H]7CCCN7C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]c6c5)ncc4c3)cc2[nH]1)C(C)C.COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc4cc(-c5cnc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]5)cnc4c3)cc2)[nH]1)C(C)C.O=C(OCc1ccccc1)N1CCC[C@H]1C1=NC=C(c2cnc3cc(-c4ccc(-c5cnc(C6CCCC6)[nH]5)cc4)ccc3c2)C1
InChIInChI=1S/C45H51N9O6.C43H51N9O6.C39H37N5O2.C37H38N6O2.C36H39N5O2/c1-24(2)38(51-44(57)59-5)42(55)53-17-7-9-36(53)40-47-31-15-13-27(21-34(31)49-40)26-11-12-28-20-33(46-23-30(28)19-26)29-14-16-32-35(22-29)50-41(48-32)37-10-8-18-54(37)43(56)39(25(3)4)52-45(58)60-6;1-24(2)36(49-42(55)57-5)40(53)51-17-7-9-34(51)38-45-22-32(47-38)27-13-11-26(12-14-27)28-15-16-29-19-30(21-44-31(29)20-28)33-23-46-39(48-33)35-10-8-18-52(35)41(54)37(25(3)4)50-43(56)58-6;45-39(46-25-26-7-2-1-3-8-26)44-18-6-11-37(44)35-21-33(23-41-35)32-19-31-17-16-30(20-34(31)40-22-32)27-12-14-28(15-13-27)36-24-42-38(43-36)29-9-4-5-10-29;1-37(2,3)45-36(44)43-16-6-9-33(43)35-40-29-15-13-26(20-32(29)42-35)30-18-25-11-10-23(17-27(25)21-38-30)24-12-14-28-31(19-24)41-34(39-28)22-7-4-5-8-22;1-36(2,3)43-35(42)41-16-6-9-33(41)31-19-29(21-38-31)28-17-27-15-14-26(18-30(27)37-20-28)23-10-12-24(13-11-23)32-22-39-34(40-32)25-7-4-5-8-25/h11-16,19-25,36-39H,7-10,17-18H2,1-6H3,(H,47,49)(H,48,50)(H,51,57)(H,52,58);11-16,19-25,34-37H,7-10,17-18H2,1-6H3,(H,45,47)(H,46,48)(H,49,55)(H,50,56);1-3,7-8,12-17,19-20,22-24,29,37H,4-6,9-11,18,21,25H2,(H,42,43);10-15,17-22,33H,4-9,16H2,1-3H3,(H,39,41)(H,40,42);10-15,17-18,20-22,25,33H,4-9,16,19H2,1-3H3,(H,39,40)/t36-,37-,38-,39-;34-,35-,36-,37-;37-;2*33-/m00000/s1
InChIKeyRVSXZINSVFRTHN-VJAWJDBOSA-N
MW3384.15 g/mol
LogP40.70
Rot. Bonds37

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

benzyl (2S)-2-[4-[7-[4-(2-cyclopentyl-1H-imidazol-5-yl)phenyl]quinolin-3-yl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[6-[7-(2-cyclopentyl-3H-benzimidazol-5-yl)isoquinolin-3-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[4-[7-[4-(2-cyclopentyl-1H-imidazol-5-yl)phenyl]quinolin-3-yl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate;methyl N-[(2S)-1-[(2S)-2-[6-[3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]isoquinolin-7-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-[7-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]quinolin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 160742285) has the molecular formula C200H216N34O18 and a molecular weight of 3384.15 g/mol. Its IUPAC name is benzyl (2S)-2-[4-[7-[4-(2-cyclopentyl-1H-imidazol-5-yl)phenyl]quinolin-3-yl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[6-[7-(2-cyclopentyl-3H-benzimidazol-5-yl)isoquinolin-3-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[4-[7-[4-(2-cyclopentyl-1H-imidazol-5-yl)phenyl]quinolin-3-yl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate;methyl N-[(2S)-1-[(2S)-2-[6-[3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]isoquinolin-7-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-[7-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]quinolin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl (2S)-2-[4-[7-[4-(2-cyclopentyl-1H-imidazol-5-yl)phenyl]quinolin-3-yl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[6-[7-(2-cyclopentyl-3H-benzimidazol-5-yl)isoquinolin-3-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[4-[7-[4-(2-cyclopentyl-1H-imidazol-5-yl)phenyl]quinolin-3-yl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate;methyl N-[(2S)-1-[(2S)-2-[6-[3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]isoquinolin-7-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-[7-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]quinolin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID160742285
Molecular FormulaC200H216N34O18
Molecular Weight3384.15 g/mol
Exact Mass3381.70
IUPAC Namebenzyl (2S)-2-[4-[7-[4-(2-cyclopentyl-1H-imidazol-5-yl)phenyl]quinolin-3-yl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[6-[7-(2-cyclopentyl-3H-benzimidazol-5-yl)isoquinolin-3-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[4-[7-[4-(2-cyclopentyl-1H-imidazol-5-yl)phenyl]quinolin-3-yl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate;methyl N-[(2S)-1-[(2S)-2-[6-[3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]isoquinolin-7-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-[7-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]quinolin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1C1=NC=C(c2cnc3cc(-c4ccc(-c5cnc(C6CCCC6)[nH]5)cc4)ccc3c2)C1.CC(C)(C)OC(=O)N1CCC[C@H]1c1nc2ccc(-c3cc4ccc(-c5ccc6nc(C7CCCC7)[nH]c6c5)cc4cn3)cc2[nH]1.COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2ccc(-c3ccc4cc(-c5ccc6nc([C@@H]7CCCN7C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]c6c5)ncc4c3)cc2[nH]1)C(C)C.COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc4cc(-c5cnc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]5)cnc4c3)cc2)[nH]1)C(C)C.O=C(OCc1ccccc1)N1CCC[C@H]1C1=NC=C(c2cnc3cc(-c4ccc(-c5cnc(C6CCCC6)[nH]5)cc4)ccc3c2)C1
InChIInChI=1S/C45H51N9O6.C43H51N9O6.C39H37N5O2.C37H38N6O2.C36H39N5O2/c1-24(2)38(51-44(57)59-5)42(55)53-17-7-9-36(53)40-47-31-15-13-27(21-34(31)49-40)26-11-12-28-20-33(46-23-30(28)19-26)29-14-16-32-35(22-29)50-41(48-32)37-10-8-18-54(37)43(56)39(25(3)4)52-45(58)60-6;1-24(2)36(49-42(55)57-5)40(53)51-17-7-9-34(51)38-45-22-32(47-38)27-13-11-26(12-14-27)28-15-16-29-19-30(21-44-31(29)20-28)33-23-46-39(48-33)35-10-8-18-52(35)41(54)37(25(3)4)50-43(56)58-6;45-39(46-25-26-7-2-1-3-8-26)44-18-6-11-37(44)35-21-33(23-41-35)32-19-31-17-16-30(20-34(31)40-22-32)27-12-14-28(15-13-27)36-24-42-38(43-36)29-9-4-5-10-29;1-37(2,3)45-36(44)43-16-6-9-33(43)35-40-29-15-13-26(20-32(29)42-35)30-18-25-11-10-23(17-27(25)21-38-30)24-12-14-28-31(19-24)41-34(39-28)22-7-4-5-8-22;1-36(2,3)43-35(42)41-16-6-9-33(41)31-19-29(21-38-31)28-17-27-15-14-26(18-30(27)37-20-28)23-10-12-24(13-11-23)32-22-39-34(40-32)25-7-4-5-8-25/h11-16,19-25,36-39H,7-10,17-18H2,1-6H3,(H,47,49)(H,48,50)(H,51,57)(H,52,58);11-16,19-25,34-37H,7-10,17-18H2,1-6H3,(H,45,47)(H,46,48)(H,49,55)(H,50,56);1-3,7-8,12-17,19-20,22-24,29,37H,4-6,9-11,18,21,25H2,(H,42,43);10-15,17-22,33H,4-9,16H2,1-3H3,(H,39,41)(H,40,42);10-15,17-18,20-22,25,33H,4-9,16,19H2,1-3H3,(H,39,40)/t36-,37-,38-,39-;34-,35-,36-,37-;37-;2*33-/m00000/s1
InChIKeyRVSXZINSVFRTHN-VJAWJDBOSA-N
XLogP40.70
TPSA641.79 Ų
H-Bond Donors12
H-Bond Acceptors33
Rotatable Bonds37
Heavy Atoms252
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003384.15
LogP ≤ 540.70
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1033

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

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Related Compounds

benzyl (1R,3S,5R)-3-[7-[3-fluoro-4-[2-[(1R,3S,5R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]-3H-benzo[e]benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate
CID 68071410
benzyl (1R,3S,5R)-3-[7-[3-fluoro-4-[2-[(1R,3S,5R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]-3H-benzo[e]benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate
CID 68071416
benzyl (1R,3S,5R)-3-[7-[3-fluoro-4-[2-[(3S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]-3H-benzo[e]benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate
CID 70985992
benzyl (1R,3S,5R)-3-[7-[3-fluoro-4-[2-[(1R,3S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]-3H-benzo[e]benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate
CID 70986025
benzyl (1R,3S,5R)-3-[7-[3-fluoro-4-[2-[(1R,3S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]-3H-benzo[e]benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate
CID 70986147
[1-[6-[5-[9,9-difluoro-7-[2-[(3S)-2-[3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzimidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid
CID 130300790
[1-[6-[5-[9,9-difluoro-7-[2-[(3S)-2-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzimidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid
CID 130300793
benzyl N-[1-[6-[5-[9,9-difluoro-7-[2-[(3S)-2-[3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzimidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 130320696
benzyl N-[(2S)-1-[(1R,3S,4S)-3-[6-[7-[2-[(6S)-5-[(2S)-2-amino-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]-9,9-difluorofluoren-2-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 130320727
benzyl N-[(2S)-1-[(6S)-6-[5-[9,9-difluoro-7-[2-[(1R,3S,4S)-2-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzimidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 130320770
benzyl N-[1-[6-[5-[9,9-difluoro-7-[2-[2-[2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzimidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 132136505
benzyl N-[1-[6-[5-[7-[2-[2-(2-amino-3-methylbutanoyl)-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzimidazol-5-yl]-9,9-difluorofluoren-2-yl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 132136506

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-[4-[7-[4-(2-cyclopentyl-1H-imidazol-5-yl)phenyl]quinolin-3-yl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[6-[7-(2-cyclopentyl-3H-benzimidazol-5-yl)isoquinolin-3-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[4-[7-[4-(2-cyclopentyl-1H-imidazol-5-yl)phenyl]quinolin-3-yl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate;methyl N-[(2S)-1-[(2S)-2-[6-[3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]isoquinolin-7-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-[7-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]quinolin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of benzyl (2S)-2-[4-[7-[4-(2-cyclopentyl-1H-imidazol-5-yl)phenyl]quinolin-3-yl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[6-[7-(2-cyclopentyl-3H-benzimidazol-5-yl)isoquinolin-3-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[4-[7-[4-(2-cyclopentyl-1H-imidazol-5-yl)phenyl]quinolin-3-yl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate;methyl N-[(2S)-1-[(2S)-2-[6-[3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]isoquinolin-7-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-[7-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]quinolin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 160742285) is benzyl (2S)-2-[4-[7-[4-(2-cyclopentyl-1H-imidazol-5-yl)phenyl]quinolin-3-yl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[6-[7-(2-cyclopentyl-3H-benzimidazol-5-yl)isoquinolin-3-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[4-[7-[4-(2-cyclopentyl-1H-imidazol-5-yl)phenyl]quinolin-3-yl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate;methyl N-[(2S)-1-[(2S)-2-[6-[3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]isoquinolin-7-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-[7-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]quinolin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for benzyl (2S)-2-[4-[7-[4-(2-cyclopentyl-1H-imidazol-5-yl)phenyl]quinolin-3-yl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[6-[7-(2-cyclopentyl-3H-benzimidazol-5-yl)isoquinolin-3-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[4-[7-[4-(2-cyclopentyl-1H-imidazol-5-yl)phenyl]quinolin-3-yl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate;methyl N-[(2S)-1-[(2S)-2-[6-[3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]isoquinolin-7-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-[7-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]quinolin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for benzyl (2S)-2-[4-[7-[4-(2-cyclopentyl-1H-imidazol-5-yl)phenyl]quinolin-3-yl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[6-[7-(2-cyclopentyl-3H-benzimidazol-5-yl)isoquinolin-3-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[4-[7-[4-(2-cyclopentyl-1H-imidazol-5-yl)phenyl]quinolin-3-yl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate;methyl N-[(2S)-1-[(2S)-2-[6-[3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]isoquinolin-7-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-[7-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]quinolin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is CC(C)(C)OC(=O)N1CCC[C@H]1C1=NC=C(c2cnc3cc(-c4ccc(-c5cnc(C6CCCC6)[nH]5)cc4)ccc3c2)C1.CC(C)(C)OC(=O)N1CCC[C@H]1c1nc2ccc(-c3cc4ccc(-c5ccc6nc(C7CCCC7)[nH]c6c5)cc4cn3)cc2[nH]1.COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2ccc(-c3ccc4cc(-c5ccc6nc([C@@H]7CCCN7C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]c6c5)ncc4c3)cc2[nH]1)C(C)C.COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc4cc(-c5cnc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]5)cnc4c3)cc2)[nH]1)C(C)C.O=C(OCc1ccccc1)N1CCC[C@H]1C1=NC=C(c2cnc3cc(-c4ccc(-c5cnc(C6CCCC6)[nH]5)cc4)ccc3c2)C1.
What is the InChIKey of benzyl (2S)-2-[4-[7-[4-(2-cyclopentyl-1H-imidazol-5-yl)phenyl]quinolin-3-yl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[6-[7-(2-cyclopentyl-3H-benzimidazol-5-yl)isoquinolin-3-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[4-[7-[4-(2-cyclopentyl-1H-imidazol-5-yl)phenyl]quinolin-3-yl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate;methyl N-[(2S)-1-[(2S)-2-[6-[3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]isoquinolin-7-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-[7-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]quinolin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is RVSXZINSVFRTHN-VJAWJDBOSA-N. The full InChI is InChI=1S/C45H51N9O6.C43H51N9O6.C39H37N5O2.C37H38N6O2.C36H39N5O2/c1-24(2)38(51-44(57)59-5)42(55)53-17-7-9-36(53)40-47-31-15-13-27(21-34(31)49-40)26-11-12-28-20-33(46-23-30(28)19-26)29-14-16-32-35(22-29)50-41(48-32)37-10-8-18-54(37)43(56)39(25(3)4)52-45(58)60-6;1-24(2)36(49-42(55)57-5)40(53)51-17-7-9-34(51)38-45-22-32(47-38)27-13-11-26(12-14-27)28-15-16-29-19-30(21-44-31(29)20-28)33-23-46-39(48-33)35-10-8-18-52(35)41(54)37(25(3)4)50-43(56)58-6;45-39(46-25-26-7-2-1-3-8-26)44-18-6-11-37(44)35-21-33(23-41-35)32-19-31-17-16-30(20-34(31)40-22-32)27-12-14-28(15-13-27)36-24-42-38(43-36)29-9-4-5-10-29;1-37(2,3)45-36(44)43-16-6-9-33(43)35-40-29-15-13-26(20-32(29)42-35)30-18-25-11-10-23(17-27(25)21-38-30)24-12-14-28-31(19-24)41-34(39-28)22-7-4-5-8-22;1-36(2,3)43-35(42)41-16-6-9-33(41)31-19-29(21-38-31)28-17-27-15-14-26(18-30(27)37-20-28)23-10-12-24(13-11-23)32-22-39-34(40-32)25-7-4-5-8-25/h11-16,19-25,36-39H,7-10,17-18H2,1-6H3,(H,47,49)(H,48,50)(H,51,57)(H,52,58);11-16,19-25,34-37H,7-10,17-18H2,1-6H3,(H,45,47)(H,46,48)(H,49,55)(H,50,56);1-3,7-8,12-17,19-20,22-24,29,37H,4-6,9-11,18,21,25H2,(H,42,43);10-15,17-22,33H,4-9,16H2,1-3H3,(H,39,41)(H,40,42);10-15,17-18,20-22,25,33H,4-9,16,19H2,1-3H3,(H,39,40)/t36-,37-,38-,39-;34-,35-,36-,37-;37-;2*33-/m00000/s1.
What are the key properties of benzyl (2S)-2-[4-[7-[4-(2-cyclopentyl-1H-imidazol-5-yl)phenyl]quinolin-3-yl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[6-[7-(2-cyclopentyl-3H-benzimidazol-5-yl)isoquinolin-3-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[4-[7-[4-(2-cyclopentyl-1H-imidazol-5-yl)phenyl]quinolin-3-yl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate;methyl N-[(2S)-1-[(2S)-2-[6-[3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]isoquinolin-7-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-[7-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]quinolin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
benzyl (2S)-2-[4-[7-[4-(2-cyclopentyl-1H-imidazol-5-yl)phenyl]quinolin-3-yl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[6-[7-(2-cyclopentyl-3H-benzimidazol-5-yl)isoquinolin-3-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[4-[7-[4-(2-cyclopentyl-1H-imidazol-5-yl)phenyl]quinolin-3-yl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate;methyl N-[(2S)-1-[(2S)-2-[6-[3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]isoquinolin-7-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-[7-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]quinolin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 3384.15 g/mol, XLogP of 40.70, 37 rotatable bonds, 12 hydrogen bond donors, and 33 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-[4-[7-[4-(2-cyclopentyl-1H-imidazol-5-yl)phenyl]quinolin-3-yl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[6-[7-(2-cyclopentyl-3H-benzimidazol-5-yl)isoquinolin-3-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[4-[7-[4-(2-cyclopentyl-1H-imidazol-5-yl)phenyl]quinolin-3-yl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate;methyl N-[(2S)-1-[(2S)-2-[6-[3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]isoquinolin-7-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-[7-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]quinolin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 160742285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).