methyl (3R)-4-[(2S)-2-[5-[4-[2-[1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-5H-cyclopenta[d]pyrimidin-6-yl]phenyl]-3H-pyrrolo[2,3-b]pyridin-2-yl]pyrrolidin-1-yl]-4-oxo-3-phenylbutanoate;methyl (3R)-4-[(2S)-2-[5-[4-[6-[1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazo[4,5-b]pyridin-2-yl]phenyl]-3H-pyrrolo[2,3-b]pyridin-2-yl]pyrrolidin-1-yl]-4-oxo-3-phenylbutanoate;methyl (3R)-4-[(2S)-2-[5-[4-[6-[1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-3H-imidazo[4,5-c]pyridin-2-yl]phenyl]-3H-pyrrolo[2,3-b]pyridin-2-yl]pyrrolidin-1-yl]-4-oxo-3-phenylbutanoate;methyl (3R)-4-[(2S)-2-[5-[4-[6-[1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-pyrrolo[3,2-c]pyridin-2-yl]phenyl]-3H-pyrrolo[2,3-b]pyridin-2-yl]pyrrolidin-1-yl]-4-oxo-3-phenylbutanoate

C194H186N30O24 — CID 161267308

IUPACmethyl (3R)-4-[(2S)-2-[5-[4-[2-[1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-5H-cyclopenta[d]pyrimidin-6-yl]phenyl]-3H-pyrrolo[2,3-b]pyridin-2-yl]pyrrolidin-1-yl]-4-oxo-3-phenylbutanoate;methyl (3R)-4-[(2S)-2-[5-[4-[6-[1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazo[4,5-b]pyridin-2-yl]phenyl]-3H-pyrrolo[2,3-b]pyridin-2-yl]pyrrolidin-1-yl]-4-oxo-3-phenylbutanoate;methyl (3R)-4-[(2S)-2-[5-[4-[6-[1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-3H-imidazo[4,5-c]pyridin-2-yl]phenyl]-3H-pyrrolo[2,3-b]pyridin-2-yl]pyrrolidin-1-yl]-4-oxo-3-phenylbutanoate;methyl (3R)-4-[(2S)-2-[5-[4-[6-[1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-pyrrolo[3,2-c]pyridin-2-yl]phenyl]-3H-pyrrolo[2,3-b]pyridin-2-yl]pyrrolidin-1-yl]-4-oxo-3-phenylbutanoate
SMILESCOC(=O)C[C@@H](C(=O)N1CCC[C@H]1C1=Nc2ncc(-c3ccc(-c4cc5cnc(C6CCCN6C(=O)[C@H](NC(=O)OC)c6ccccc6)cc5[nH]4)cc3)cc2C1)c1ccccc1.COC(=O)C[C@@H](C(=O)N1CCC[C@H]1C1=Nc2ncc(-c3ccc(-c4nc5cc(C6CCCN6C(=O)[C@H](NC(=O)OC)c6ccccc6)ncc5[nH]4)cc3)cc2C1)c1ccccc1.COC(=O)C[C@@H](C(=O)N1CCC[C@H]1C1=Nc2ncc(-c3ccc(-c4nc5ncc(C6CCCN6C(=O)[C@H](NC(=O)OC)c6ccccc6)cc5[nH]4)cc3)cc2C1)c1ccccc1.COC(=O)C[C@@H](C(=O)N1CCC[C@H]1C1=Nc2ncc(-c3ccc(C4=Cc5nc(C6CCCN6C(=O)[C@H](NC(=O)OC)c6ccccc6)ncc5C4)cc3)cc2C1)c1ccccc1
InChIInChI=1S/2C49H47N7O6.2C48H46N8O6/c1-61-44(57)26-37(31-11-5-3-6-12-31)47(58)55-21-10-16-43(55)41-24-34-23-35(28-51-46(34)53-41)30-17-19-32(20-18-30)38-25-36-29-50-40(27-39(36)52-38)42-15-9-22-56(42)48(59)45(54-49(60)62-2)33-13-7-4-8-14-33;1-61-43(57)27-38(32-11-5-3-6-12-32)47(58)55-21-9-15-41(55)40-26-35-24-36(28-50-45(35)53-40)31-19-17-30(18-20-31)34-23-37-29-51-46(52-39(37)25-34)42-16-10-22-56(42)48(59)44(54-49(60)62-2)33-13-7-4-8-14-33;1-61-42(57)25-35(30-11-5-3-6-12-30)46(58)55-21-10-16-41(55)38-24-33-23-34(27-50-44(33)52-38)29-17-19-32(20-18-29)45-51-36-26-37(49-28-39(36)53-45)40-15-9-22-56(40)47(59)43(54-48(60)62-2)31-13-7-4-8-14-31;1-61-41(57)26-36(30-11-5-3-6-12-30)46(58)56-22-10-16-40(56)37-24-33-23-34(27-49-43(33)51-37)29-17-19-32(20-18-29)44-52-38-25-35(28-50-45(38)54-44)39-15-9-21-55(39)47(59)42(53-48(60)62-2)31-13-7-4-8-14-31/h3-8,11-14,17-20,23,25,27-29,37,42-43,45,52H,9-10,15-16,21-22,24,26H2,1-2H3,(H,54,60);3-8,11-14,17-20,24-25,28-29,38,41-42,44H,9-10,15-16,21-23,26-27H2,1-2H3,(H,54,60);3-8,11-14,17-20,23,26-28,35,40-41,43H,9-10,15-16,21-22,24-25H2,1-2H3,(H,51,53)(H,54,60);3-8,11-14,17-20,23,25,27-28,36,39-40,42H,9-10,15-16,21-22,24,26H2,1-2H3,(H,53,60)(H,50,52,54)/t37-,42?,43+,45-;38-,41+,42?,44-;35-,40?,41+,43-;36-,39?,40+,42-/m1111/s1
InChIKeyVDIVQNGXPRMLSS-HIAUERNTSA-N
MW3321.81 g/mol
LogP30.21
Rot. Bonds44

About methyl (3R)-4-[(2S)-2-[5-[4-[2-[1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-5H-cyclopenta[d]pyrimidin-6-yl]phenyl]-3H-pyrrolo[2,3-b]pyridin-2-yl]pyrrolidin-1-yl]-4-oxo-3-phenylbutanoate;methyl (3R)-4-[(2S)-2-[5-[4-[6-[1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazo[4,5-b]pyridin-2-yl]phenyl]-3H-pyrrolo[2,3-b]pyridin-2-yl]pyrrolidin-1-yl]-4-oxo-3-phenylbutanoate;methyl (3R)-4-[(2S)-2-[5-[4-[6-[1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-3H-imidazo[4,5-c]pyridin-2-yl]phenyl]-3H-pyrrolo[2,3-b]pyridin-2-yl]pyrrolidin-1-yl]-4-oxo-3-phenylbutanoate;methyl (3R)-4-[(2S)-2-[5-[4-[6-[1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-pyrrolo[3,2-c]pyridin-2-yl]phenyl]-3H-pyrrolo[2,3-b]pyridin-2-yl]pyrrolidin-1-yl]-4-oxo-3-phenylbutanoate

methyl (3R)-4-[(2S)-2-[5-[4-[2-[1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-5H-cyclopenta[d]pyrimidin-6-yl]phenyl]-3H-pyrrolo[2,3-b]pyridin-2-yl]pyrrolidin-1-yl]-4-oxo-3-phenylbutanoate;methyl (3R)-4-[(2S)-2-[5-[4-[6-[1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazo[4,5-b]pyridin-2-yl]phenyl]-3H-pyrrolo[2,3-b]pyridin-2-yl]pyrrolidin-1-yl]-4-oxo-3-phenylbutanoate;methyl (3R)-4-[(2S)-2-[5-[4-[6-[1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-3H-imidazo[4,5-c]pyridin-2-yl]phenyl]-3H-pyrrolo[2,3-b]pyridin-2-yl]pyrrolidin-1-yl]-4-oxo-3-phenylbutanoate;methyl (3R)-4-[(2S)-2-[5-[4-[6-[1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-pyrrolo[3,2-c]pyridin-2-yl]phenyl]-3H-pyrrolo[2,3-b]pyridin-2-yl]pyrrolidin-1-yl]-4-oxo-3-phenylbutanoate (PubChem CID 161267308) has the molecular formula C194H186N30O24 and a molecular weight of 3321.81 g/mol. Its IUPAC name is methyl (3R)-4-[(2S)-2-[5-[4-[2-[1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-5H-cyclopenta[d]pyrimidin-6-yl]phenyl]-3H-pyrrolo[2,3-b]pyridin-2-yl]pyrrolidin-1-yl]-4-oxo-3-phenylbutanoate;methyl (3R)-4-[(2S)-2-[5-[4-[6-[1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazo[4,5-b]pyridin-2-yl]phenyl]-3H-pyrrolo[2,3-b]pyridin-2-yl]pyrrolidin-1-yl]-4-oxo-3-phenylbutanoate;methyl (3R)-4-[(2S)-2-[5-[4-[6-[1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-3H-imidazo[4,5-c]pyridin-2-yl]phenyl]-3H-pyrrolo[2,3-b]pyridin-2-yl]pyrrolidin-1-yl]-4-oxo-3-phenylbutanoate;methyl (3R)-4-[(2S)-2-[5-[4-[6-[1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-pyrrolo[3,2-c]pyridin-2-yl]phenyl]-3H-pyrrolo[2,3-b]pyridin-2-yl]pyrrolidin-1-yl]-4-oxo-3-phenylbutanoate.

Molecular Properties

Compound Namemethyl (3R)-4-[(2S)-2-[5-[4-[2-[1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-5H-cyclopenta[d]pyrimidin-6-yl]phenyl]-3H-pyrrolo[2,3-b]pyridin-2-yl]pyrrolidin-1-yl]-4-oxo-3-phenylbutanoate;methyl (3R)-4-[(2S)-2-[5-[4-[6-[1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazo[4,5-b]pyridin-2-yl]phenyl]-3H-pyrrolo[2,3-b]pyridin-2-yl]pyrrolidin-1-yl]-4-oxo-3-phenylbutanoate;methyl (3R)-4-[(2S)-2-[5-[4-[6-[1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-3H-imidazo[4,5-c]pyridin-2-yl]phenyl]-3H-pyrrolo[2,3-b]pyridin-2-yl]pyrrolidin-1-yl]-4-oxo-3-phenylbutanoate;methyl (3R)-4-[(2S)-2-[5-[4-[6-[1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-pyrrolo[3,2-c]pyridin-2-yl]phenyl]-3H-pyrrolo[2,3-b]pyridin-2-yl]pyrrolidin-1-yl]-4-oxo-3-phenylbutanoate
PubChem CID161267308
Molecular FormulaC194H186N30O24
Molecular Weight3321.81 g/mol
Exact Mass3319.43
IUPAC Namemethyl (3R)-4-[(2S)-2-[5-[4-[2-[1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-5H-cyclopenta[d]pyrimidin-6-yl]phenyl]-3H-pyrrolo[2,3-b]pyridin-2-yl]pyrrolidin-1-yl]-4-oxo-3-phenylbutanoate;methyl (3R)-4-[(2S)-2-[5-[4-[6-[1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazo[4,5-b]pyridin-2-yl]phenyl]-3H-pyrrolo[2,3-b]pyridin-2-yl]pyrrolidin-1-yl]-4-oxo-3-phenylbutanoate;methyl (3R)-4-[(2S)-2-[5-[4-[6-[1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-3H-imidazo[4,5-c]pyridin-2-yl]phenyl]-3H-pyrrolo[2,3-b]pyridin-2-yl]pyrrolidin-1-yl]-4-oxo-3-phenylbutanoate;methyl (3R)-4-[(2S)-2-[5-[4-[6-[1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-pyrrolo[3,2-c]pyridin-2-yl]phenyl]-3H-pyrrolo[2,3-b]pyridin-2-yl]pyrrolidin-1-yl]-4-oxo-3-phenylbutanoate
SMILESCOC(=O)C[C@@H](C(=O)N1CCC[C@H]1C1=Nc2ncc(-c3ccc(-c4cc5cnc(C6CCCN6C(=O)[C@H](NC(=O)OC)c6ccccc6)cc5[nH]4)cc3)cc2C1)c1ccccc1.COC(=O)C[C@@H](C(=O)N1CCC[C@H]1C1=Nc2ncc(-c3ccc(-c4nc5cc(C6CCCN6C(=O)[C@H](NC(=O)OC)c6ccccc6)ncc5[nH]4)cc3)cc2C1)c1ccccc1.COC(=O)C[C@@H](C(=O)N1CCC[C@H]1C1=Nc2ncc(-c3ccc(-c4nc5ncc(C6CCCN6C(=O)[C@H](NC(=O)OC)c6ccccc6)cc5[nH]4)cc3)cc2C1)c1ccccc1.COC(=O)C[C@@H](C(=O)N1CCC[C@H]1C1=Nc2ncc(-c3ccc(C4=Cc5nc(C6CCCN6C(=O)[C@H](NC(=O)OC)c6ccccc6)ncc5C4)cc3)cc2C1)c1ccccc1
InChIInChI=1S/2C49H47N7O6.2C48H46N8O6/c1-61-44(57)26-37(31-11-5-3-6-12-31)47(58)55-21-10-16-43(55)41-24-34-23-35(28-51-46(34)53-41)30-17-19-32(20-18-30)38-25-36-29-50-40(27-39(36)52-38)42-15-9-22-56(42)48(59)45(54-49(60)62-2)33-13-7-4-8-14-33;1-61-43(57)27-38(32-11-5-3-6-12-32)47(58)55-21-9-15-41(55)40-26-35-24-36(28-50-45(35)53-40)31-19-17-30(18-20-31)34-23-37-29-51-46(52-39(37)25-34)42-16-10-22-56(42)48(59)44(54-49(60)62-2)33-13-7-4-8-14-33;1-61-42(57)25-35(30-11-5-3-6-12-30)46(58)55-21-10-16-41(55)38-24-33-23-34(27-50-44(33)52-38)29-17-19-32(20-18-29)45-51-36-26-37(49-28-39(36)53-45)40-15-9-22-56(40)47(59)43(54-48(60)62-2)31-13-7-4-8-14-31;1-61-41(57)26-36(30-11-5-3-6-12-30)46(58)56-22-10-16-40(56)37-24-33-23-34(27-49-43(33)51-37)29-17-19-32(20-18-29)44-52-38-25-35(28-50-45(38)54-44)39-15-9-21-55(39)47(59)42(53-48(60)62-2)31-13-7-4-8-14-31/h3-8,11-14,17-20,23,25,27-29,37,42-43,45,52H,9-10,15-16,21-22,24,26H2,1-2H3,(H,54,60);3-8,11-14,17-20,24-25,28-29,38,41-42,44H,9-10,15-16,21-23,26-27H2,1-2H3,(H,54,60);3-8,11-14,17-20,23,26-28,35,40-41,43H,9-10,15-16,21-22,24-25H2,1-2H3,(H,51,53)(H,54,60);3-8,11-14,17-20,23,25,27-28,36,39-40,42H,9-10,15-16,21-22,24,26H2,1-2H3,(H,53,60)(H,50,52,54)/t37-,42?,43+,45-;38-,41+,42?,44-;35-,40?,41+,43-;36-,39?,40+,42-/m1111/s1
InChIKeyVDIVQNGXPRMLSS-HIAUERNTSA-N
XLogP30.21
TPSA659.60 Ų
H-Bond Donors7
H-Bond Acceptors39
Rotatable Bonds44
Heavy Atoms248
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003321.81
LogP ≤ 530.21
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1039

Computed Properties (RDKit)

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

Analyze methyl (3R)-4-[(2S)-2-[5-[4-[2-[1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-5H-cyclopenta[d]pyrimidin-6-yl]phenyl]-3H-pyrrolo[2,3-b]pyridin-2-yl]pyrrolidin-1-yl]-4-oxo-3-phenylbutanoate;methyl (3R)-4-[(2S)-2-[5-[4-[6-[1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazo[4,5-b]pyridin-2-yl]phenyl]-3H-pyrrolo[2,3-b]pyridin-2-yl]pyrrolidin-1-yl]-4-oxo-3-phenylbutanoate;methyl (3R)-4-[(2S)-2-[5-[4-[6-[1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-3H-imidazo[4,5-c]pyridin-2-yl]phenyl]-3H-pyrrolo[2,3-b]pyridin-2-yl]pyrrolidin-1-yl]-4-oxo-3-phenylbutanoate;methyl (3R)-4-[(2S)-2-[5-[4-[6-[1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-pyrrolo[3,2-c]pyridin-2-yl]phenyl]-3H-pyrrolo[2,3-b]pyridin-2-yl]pyrrolidin-1-yl]-4-oxo-3-phenylbutanoate with MolForge

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Related Compounds

methyl (3R)-4-[(2S)-2-[5-[4-[6-[1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-3H-imidazo[4,5-c]pyridin-2-yl]phenyl]-3H-pyrrolo[2,3-b]pyridin-2-yl]pyrrolidin-1-yl]-4-oxo-3-phenylbutanoate
CID 58566067
methyl N-[(1R)-2-[2-[2-[4-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazo[4,5-b]pyridin-6-yl]phenyl]-3H-imidazo[4,5-c]pyridin-6-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
CID 70642245
methyl N-[(1R)-2-[2-[2-[4-(1H-imidazo[4,5-b]pyridin-6-yl)phenyl]-1H-pyrrolo[3,2-b]pyridin-6-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
CID 70642277
methyl N-[(1R)-2-[(2S)-2-[6-[4-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazo[4,5-b]pyridin-6-yl]phenyl]-3H-imidazo[4,5-c]pyridin-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
CID 57339480
methyl (3R)-4-[(2S)-2-[5-[4-[5-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-benzofuran-2-yl]phenyl]-1H-imidazol-2-yl]piperidin-1-yl]-4-oxo-3-phenylbutanoate
CID 138604748
methyl N-[2-hydroxy-2-[2-[6-[4-[2-[1-[2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazo[4,5-b]pyridin-6-yl]phenyl]-5H-pyrrolo[2,3-b]pyrazin-3-yl]pyrrolidin-1-yl]-1-phenylethyl]carbamate
CID 123312299
methoxy N-[(1R)-2-[(2S)-2-[6-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazo[4,5-b]pyridin-6-yl]phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]methanimidate
CID 59533492
methyl (3R)-4-[(2S)-2-[5-[4-[5-[2-[(1S)-1-[[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]amino]ethyl]-3H-pyrrol-4-yl]pyrazin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-4-oxo-3-phenylbutanoate
CID 58490366
methyl N-[2-[2-[5-[4-[4-[2-[1-[2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
CID 74409532
ethane;methyl N-[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S,5R)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]-5-phenylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
CID 143630622
methyl N-[(1R)-2-oxo-1-phenyl-2-[(2S)-2-[4-[4-[4-[2-[(2S)-1-(2-phenylacetyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]ethyl]carbamate
CID 58490562
methoxy N-[(1R)-2-[(2S)-2-[6-[4-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]methyl]phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]methanimidate
CID 59533557

Frequently Asked Questions

What is the IUPAC name of methyl (3R)-4-[(2S)-2-[5-[4-[2-[1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-5H-cyclopenta[d]pyrimidin-6-yl]phenyl]-3H-pyrrolo[2,3-b]pyridin-2-yl]pyrrolidin-1-yl]-4-oxo-3-phenylbutanoate;methyl (3R)-4-[(2S)-2-[5-[4-[6-[1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazo[4,5-b]pyridin-2-yl]phenyl]-3H-pyrrolo[2,3-b]pyridin-2-yl]pyrrolidin-1-yl]-4-oxo-3-phenylbutanoate;methyl (3R)-4-[(2S)-2-[5-[4-[6-[1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-3H-imidazo[4,5-c]pyridin-2-yl]phenyl]-3H-pyrrolo[2,3-b]pyridin-2-yl]pyrrolidin-1-yl]-4-oxo-3-phenylbutanoate;methyl (3R)-4-[(2S)-2-[5-[4-[6-[1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-pyrrolo[3,2-c]pyridin-2-yl]phenyl]-3H-pyrrolo[2,3-b]pyridin-2-yl]pyrrolidin-1-yl]-4-oxo-3-phenylbutanoate?
The IUPAC name of methyl (3R)-4-[(2S)-2-[5-[4-[2-[1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-5H-cyclopenta[d]pyrimidin-6-yl]phenyl]-3H-pyrrolo[2,3-b]pyridin-2-yl]pyrrolidin-1-yl]-4-oxo-3-phenylbutanoate;methyl (3R)-4-[(2S)-2-[5-[4-[6-[1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazo[4,5-b]pyridin-2-yl]phenyl]-3H-pyrrolo[2,3-b]pyridin-2-yl]pyrrolidin-1-yl]-4-oxo-3-phenylbutanoate;methyl (3R)-4-[(2S)-2-[5-[4-[6-[1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-3H-imidazo[4,5-c]pyridin-2-yl]phenyl]-3H-pyrrolo[2,3-b]pyridin-2-yl]pyrrolidin-1-yl]-4-oxo-3-phenylbutanoate;methyl (3R)-4-[(2S)-2-[5-[4-[6-[1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-pyrrolo[3,2-c]pyridin-2-yl]phenyl]-3H-pyrrolo[2,3-b]pyridin-2-yl]pyrrolidin-1-yl]-4-oxo-3-phenylbutanoate (CID 161267308) is methyl (3R)-4-[(2S)-2-[5-[4-[2-[1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-5H-cyclopenta[d]pyrimidin-6-yl]phenyl]-3H-pyrrolo[2,3-b]pyridin-2-yl]pyrrolidin-1-yl]-4-oxo-3-phenylbutanoate;methyl (3R)-4-[(2S)-2-[5-[4-[6-[1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazo[4,5-b]pyridin-2-yl]phenyl]-3H-pyrrolo[2,3-b]pyridin-2-yl]pyrrolidin-1-yl]-4-oxo-3-phenylbutanoate;methyl (3R)-4-[(2S)-2-[5-[4-[6-[1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-3H-imidazo[4,5-c]pyridin-2-yl]phenyl]-3H-pyrrolo[2,3-b]pyridin-2-yl]pyrrolidin-1-yl]-4-oxo-3-phenylbutanoate;methyl (3R)-4-[(2S)-2-[5-[4-[6-[1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-pyrrolo[3,2-c]pyridin-2-yl]phenyl]-3H-pyrrolo[2,3-b]pyridin-2-yl]pyrrolidin-1-yl]-4-oxo-3-phenylbutanoate.
What is the SMILES notation for methyl (3R)-4-[(2S)-2-[5-[4-[2-[1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-5H-cyclopenta[d]pyrimidin-6-yl]phenyl]-3H-pyrrolo[2,3-b]pyridin-2-yl]pyrrolidin-1-yl]-4-oxo-3-phenylbutanoate;methyl (3R)-4-[(2S)-2-[5-[4-[6-[1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazo[4,5-b]pyridin-2-yl]phenyl]-3H-pyrrolo[2,3-b]pyridin-2-yl]pyrrolidin-1-yl]-4-oxo-3-phenylbutanoate;methyl (3R)-4-[(2S)-2-[5-[4-[6-[1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-3H-imidazo[4,5-c]pyridin-2-yl]phenyl]-3H-pyrrolo[2,3-b]pyridin-2-yl]pyrrolidin-1-yl]-4-oxo-3-phenylbutanoate;methyl (3R)-4-[(2S)-2-[5-[4-[6-[1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-pyrrolo[3,2-c]pyridin-2-yl]phenyl]-3H-pyrrolo[2,3-b]pyridin-2-yl]pyrrolidin-1-yl]-4-oxo-3-phenylbutanoate?
The canonical SMILES for methyl (3R)-4-[(2S)-2-[5-[4-[2-[1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-5H-cyclopenta[d]pyrimidin-6-yl]phenyl]-3H-pyrrolo[2,3-b]pyridin-2-yl]pyrrolidin-1-yl]-4-oxo-3-phenylbutanoate;methyl (3R)-4-[(2S)-2-[5-[4-[6-[1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazo[4,5-b]pyridin-2-yl]phenyl]-3H-pyrrolo[2,3-b]pyridin-2-yl]pyrrolidin-1-yl]-4-oxo-3-phenylbutanoate;methyl (3R)-4-[(2S)-2-[5-[4-[6-[1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-3H-imidazo[4,5-c]pyridin-2-yl]phenyl]-3H-pyrrolo[2,3-b]pyridin-2-yl]pyrrolidin-1-yl]-4-oxo-3-phenylbutanoate;methyl (3R)-4-[(2S)-2-[5-[4-[6-[1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-pyrrolo[3,2-c]pyridin-2-yl]phenyl]-3H-pyrrolo[2,3-b]pyridin-2-yl]pyrrolidin-1-yl]-4-oxo-3-phenylbutanoate is COC(=O)C[C@@H](C(=O)N1CCC[C@H]1C1=Nc2ncc(-c3ccc(-c4cc5cnc(C6CCCN6C(=O)[C@H](NC(=O)OC)c6ccccc6)cc5[nH]4)cc3)cc2C1)c1ccccc1.COC(=O)C[C@@H](C(=O)N1CCC[C@H]1C1=Nc2ncc(-c3ccc(-c4nc5cc(C6CCCN6C(=O)[C@H](NC(=O)OC)c6ccccc6)ncc5[nH]4)cc3)cc2C1)c1ccccc1.COC(=O)C[C@@H](C(=O)N1CCC[C@H]1C1=Nc2ncc(-c3ccc(-c4nc5ncc(C6CCCN6C(=O)[C@H](NC(=O)OC)c6ccccc6)cc5[nH]4)cc3)cc2C1)c1ccccc1.COC(=O)C[C@@H](C(=O)N1CCC[C@H]1C1=Nc2ncc(-c3ccc(C4=Cc5nc(C6CCCN6C(=O)[C@H](NC(=O)OC)c6ccccc6)ncc5C4)cc3)cc2C1)c1ccccc1.
What is the InChIKey of methyl (3R)-4-[(2S)-2-[5-[4-[2-[1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-5H-cyclopenta[d]pyrimidin-6-yl]phenyl]-3H-pyrrolo[2,3-b]pyridin-2-yl]pyrrolidin-1-yl]-4-oxo-3-phenylbutanoate;methyl (3R)-4-[(2S)-2-[5-[4-[6-[1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazo[4,5-b]pyridin-2-yl]phenyl]-3H-pyrrolo[2,3-b]pyridin-2-yl]pyrrolidin-1-yl]-4-oxo-3-phenylbutanoate;methyl (3R)-4-[(2S)-2-[5-[4-[6-[1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-3H-imidazo[4,5-c]pyridin-2-yl]phenyl]-3H-pyrrolo[2,3-b]pyridin-2-yl]pyrrolidin-1-yl]-4-oxo-3-phenylbutanoate;methyl (3R)-4-[(2S)-2-[5-[4-[6-[1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-pyrrolo[3,2-c]pyridin-2-yl]phenyl]-3H-pyrrolo[2,3-b]pyridin-2-yl]pyrrolidin-1-yl]-4-oxo-3-phenylbutanoate?
The InChIKey is VDIVQNGXPRMLSS-HIAUERNTSA-N. The full InChI is InChI=1S/2C49H47N7O6.2C48H46N8O6/c1-61-44(57)26-37(31-11-5-3-6-12-31)47(58)55-21-10-16-43(55)41-24-34-23-35(28-51-46(34)53-41)30-17-19-32(20-18-30)38-25-36-29-50-40(27-39(36)52-38)42-15-9-22-56(42)48(59)45(54-49(60)62-2)33-13-7-4-8-14-33;1-61-43(57)27-38(32-11-5-3-6-12-32)47(58)55-21-9-15-41(55)40-26-35-24-36(28-50-45(35)53-40)31-19-17-30(18-20-31)34-23-37-29-51-46(52-39(37)25-34)42-16-10-22-56(42)48(59)44(54-49(60)62-2)33-13-7-4-8-14-33;1-61-42(57)25-35(30-11-5-3-6-12-30)46(58)55-21-10-16-41(55)38-24-33-23-34(27-50-44(33)52-38)29-17-19-32(20-18-29)45-51-36-26-37(49-28-39(36)53-45)40-15-9-22-56(40)47(59)43(54-48(60)62-2)31-13-7-4-8-14-31;1-61-41(57)26-36(30-11-5-3-6-12-30)46(58)56-22-10-16-40(56)37-24-33-23-34(27-49-43(33)51-37)29-17-19-32(20-18-29)44-52-38-25-35(28-50-45(38)54-44)39-15-9-21-55(39)47(59)42(53-48(60)62-2)31-13-7-4-8-14-31/h3-8,11-14,17-20,23,25,27-29,37,42-43,45,52H,9-10,15-16,21-22,24,26H2,1-2H3,(H,54,60);3-8,11-14,17-20,24-25,28-29,38,41-42,44H,9-10,15-16,21-23,26-27H2,1-2H3,(H,54,60);3-8,11-14,17-20,23,26-28,35,40-41,43H,9-10,15-16,21-22,24-25H2,1-2H3,(H,51,53)(H,54,60);3-8,11-14,17-20,23,25,27-28,36,39-40,42H,9-10,15-16,21-22,24,26H2,1-2H3,(H,53,60)(H,50,52,54)/t37-,42?,43+,45-;38-,41+,42?,44-;35-,40?,41+,43-;36-,39?,40+,42-/m1111/s1.
What are the key properties of methyl (3R)-4-[(2S)-2-[5-[4-[2-[1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-5H-cyclopenta[d]pyrimidin-6-yl]phenyl]-3H-pyrrolo[2,3-b]pyridin-2-yl]pyrrolidin-1-yl]-4-oxo-3-phenylbutanoate;methyl (3R)-4-[(2S)-2-[5-[4-[6-[1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazo[4,5-b]pyridin-2-yl]phenyl]-3H-pyrrolo[2,3-b]pyridin-2-yl]pyrrolidin-1-yl]-4-oxo-3-phenylbutanoate;methyl (3R)-4-[(2S)-2-[5-[4-[6-[1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-3H-imidazo[4,5-c]pyridin-2-yl]phenyl]-3H-pyrrolo[2,3-b]pyridin-2-yl]pyrrolidin-1-yl]-4-oxo-3-phenylbutanoate;methyl (3R)-4-[(2S)-2-[5-[4-[6-[1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-pyrrolo[3,2-c]pyridin-2-yl]phenyl]-3H-pyrrolo[2,3-b]pyridin-2-yl]pyrrolidin-1-yl]-4-oxo-3-phenylbutanoate?
methyl (3R)-4-[(2S)-2-[5-[4-[2-[1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-5H-cyclopenta[d]pyrimidin-6-yl]phenyl]-3H-pyrrolo[2,3-b]pyridin-2-yl]pyrrolidin-1-yl]-4-oxo-3-phenylbutanoate;methyl (3R)-4-[(2S)-2-[5-[4-[6-[1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazo[4,5-b]pyridin-2-yl]phenyl]-3H-pyrrolo[2,3-b]pyridin-2-yl]pyrrolidin-1-yl]-4-oxo-3-phenylbutanoate;methyl (3R)-4-[(2S)-2-[5-[4-[6-[1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-3H-imidazo[4,5-c]pyridin-2-yl]phenyl]-3H-pyrrolo[2,3-b]pyridin-2-yl]pyrrolidin-1-yl]-4-oxo-3-phenylbutanoate;methyl (3R)-4-[(2S)-2-[5-[4-[6-[1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-pyrrolo[3,2-c]pyridin-2-yl]phenyl]-3H-pyrrolo[2,3-b]pyridin-2-yl]pyrrolidin-1-yl]-4-oxo-3-phenylbutanoate has a molecular weight of 3321.81 g/mol, XLogP of 30.21, 44 rotatable bonds, 7 hydrogen bond donors, and 39 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R)-4-[(2S)-2-[5-[4-[2-[1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-5H-cyclopenta[d]pyrimidin-6-yl]phenyl]-3H-pyrrolo[2,3-b]pyridin-2-yl]pyrrolidin-1-yl]-4-oxo-3-phenylbutanoate;methyl (3R)-4-[(2S)-2-[5-[4-[6-[1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazo[4,5-b]pyridin-2-yl]phenyl]-3H-pyrrolo[2,3-b]pyridin-2-yl]pyrrolidin-1-yl]-4-oxo-3-phenylbutanoate;methyl (3R)-4-[(2S)-2-[5-[4-[6-[1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-3H-imidazo[4,5-c]pyridin-2-yl]phenyl]-3H-pyrrolo[2,3-b]pyridin-2-yl]pyrrolidin-1-yl]-4-oxo-3-phenylbutanoate;methyl (3R)-4-[(2S)-2-[5-[4-[6-[1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-pyrrolo[3,2-c]pyridin-2-yl]phenyl]-3H-pyrrolo[2,3-b]pyridin-2-yl]pyrrolidin-1-yl]-4-oxo-3-phenylbutanoate is sourced from PubChem (CID 161267308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).