(2R)-2-(dimethylamino)-1-[(2S)-2-[5-[8-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6,11-dihydro-5H-benzo[a]carbazol-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone;methyl N-[(1S)-1-cyclopropyl-2-[(2S)-2-[5-[4-[5-[2-[(2S)-1-[(2S)-2-cyclopropyl-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-benzofuran-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-[12-fluoro-3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-methyl-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-[3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-methylindolo[1,2-c]quinazolin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C180H203FN36O22 — CID 157115185

IUPAC(2R)-2-(dimethylamino)-1-[(2S)-2-[5-[8-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6,11-dihydro-5H-benzo[a]carbazol-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone;methyl N-[(1S)-1-cyclopropyl-2-[(2S)-2-[5-[4-[5-[2-[(2S)-1-[(2S)-2-cyclopropyl-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-benzofuran-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-[12-fluoro-3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-methyl-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-[3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-methylindolo[1,2-c]quinazolin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCN(C)[C@@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc3c(c2)CCc2c-3[nH]c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](c5ccccc5)N(C)C)[nH]4)cc23)[nH]1)c1ccccc1.COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3cc4cc(-c5cnc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C6CC6)[nH]5)ccc4o3)cc2)[nH]1)C1CC1.COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc3c(c2)OC(C)n2c-3c(F)c3cc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)ccc32)[nH]1)C(C)C.COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc3c(c2)cc2c4ccc(-c5cnc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]5)cc4nc(C)n32)[nH]1)C(C)C
InChIInChI=1S/C50H53N9O2.C44H52FN9O7.C44H52N10O6.C42H46N8O7/c1-56(2)45(31-13-7-5-8-14-31)49(60)58-25-11-17-42(58)47-51-29-40(54-47)34-20-22-36-33(27-34)19-23-37-38-28-35(21-24-39(38)53-44(36)37)41-30-52-48(55-41)43-18-12-26-59(43)50(61)46(57(3)4)32-15-9-6-10-16-32;1-22(2)36(50-43(57)59-6)41(55)52-16-8-10-32(52)39-46-20-29(48-39)25-13-15-31-28(18-25)35(45)38-27-14-12-26(19-34(27)61-24(5)54(31)38)30-21-47-40(49-30)33-11-9-17-53(33)42(56)37(23(3)4)51-44(58)60-7;1-23(2)37(50-43(57)59-6)41(55)52-16-8-10-34(52)39-45-21-31(48-39)26-13-15-33-28(18-26)20-36-29-14-12-27(19-30(29)47-25(5)54(33)36)32-22-46-40(49-32)35-11-9-17-53(35)42(56)38(24(3)4)51-44(58)60-7;1-55-41(53)47-35(25-11-12-25)39(51)49-17-3-5-31(49)37-43-21-29(45-37)23-7-9-24(10-8-23)34-20-28-19-27(15-16-33(28)57-34)30-22-44-38(46-30)32-6-4-18-50(32)40(52)36(26-13-14-26)48-42(54)56-2/h5-10,13-16,20-22,24,27-30,42-43,45-46,53H,11-12,17-19,23,25-26H2,1-4H3,(H,51,54)(H,52,55);12-15,18-24,32-33,36-37H,8-11,16-17H2,1-7H3,(H,46,48)(H,47,49)(H,50,57)(H,51,58);12-15,18-24,34-35,37-38H,8-11,16-17H2,1-7H3,(H,45,48)(H,46,49)(H,50,57)(H,51,58);7-10,15-16,19-22,25-26,31-32,35-36H,3-6,11-14,17-18H2,1-2H3,(H,43,45)(H,44,46)(H,47,53)(H,48,54)/t42-,43-,45+,46+;24?,32-,33-,36-,37-;34-,35-,37-,38-;31-,32-,35-,36-/m0000/s1
InChIKeyAHHVZLUPNCHAFC-PTPUUDMPSA-N
MW3241.83 g/mol
LogP29.17
Rot. Bonds41

About (2R)-2-(dimethylamino)-1-[(2S)-2-[5-[8-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6,11-dihydro-5H-benzo[a]carbazol-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone;methyl N-[(1S)-1-cyclopropyl-2-[(2S)-2-[5-[4-[5-[2-[(2S)-1-[(2S)-2-cyclopropyl-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-benzofuran-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-[12-fluoro-3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-methyl-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-[3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-methylindolo[1,2-c]quinazolin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

(2R)-2-(dimethylamino)-1-[(2S)-2-[5-[8-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6,11-dihydro-5H-benzo[a]carbazol-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone;methyl N-[(1S)-1-cyclopropyl-2-[(2S)-2-[5-[4-[5-[2-[(2S)-1-[(2S)-2-cyclopropyl-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-benzofuran-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-[12-fluoro-3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-methyl-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-[3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-methylindolo[1,2-c]quinazolin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 157115185) has the molecular formula C180H203FN36O22 and a molecular weight of 3241.83 g/mol. Its IUPAC name is (2R)-2-(dimethylamino)-1-[(2S)-2-[5-[8-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6,11-dihydro-5H-benzo[a]carbazol-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone;methyl N-[(1S)-1-cyclopropyl-2-[(2S)-2-[5-[4-[5-[2-[(2S)-1-[(2S)-2-cyclopropyl-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-benzofuran-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-[12-fluoro-3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-methyl-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-[3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-methylindolo[1,2-c]quinazolin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Name(2R)-2-(dimethylamino)-1-[(2S)-2-[5-[8-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6,11-dihydro-5H-benzo[a]carbazol-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone;methyl N-[(1S)-1-cyclopropyl-2-[(2S)-2-[5-[4-[5-[2-[(2S)-1-[(2S)-2-cyclopropyl-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-benzofuran-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-[12-fluoro-3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-methyl-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-[3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-methylindolo[1,2-c]quinazolin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID157115185
Molecular FormulaC180H203FN36O22
Molecular Weight3241.83 g/mol
Exact Mass3239.59
IUPAC Name(2R)-2-(dimethylamino)-1-[(2S)-2-[5-[8-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6,11-dihydro-5H-benzo[a]carbazol-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone;methyl N-[(1S)-1-cyclopropyl-2-[(2S)-2-[5-[4-[5-[2-[(2S)-1-[(2S)-2-cyclopropyl-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-benzofuran-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-[12-fluoro-3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-methyl-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-[3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-methylindolo[1,2-c]quinazolin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCN(C)[C@@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc3c(c2)CCc2c-3[nH]c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](c5ccccc5)N(C)C)[nH]4)cc23)[nH]1)c1ccccc1.COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3cc4cc(-c5cnc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C6CC6)[nH]5)ccc4o3)cc2)[nH]1)C1CC1.COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc3c(c2)OC(C)n2c-3c(F)c3cc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)ccc32)[nH]1)C(C)C.COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc3c(c2)cc2c4ccc(-c5cnc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]5)cc4nc(C)n32)[nH]1)C(C)C
InChIInChI=1S/C50H53N9O2.C44H52FN9O7.C44H52N10O6.C42H46N8O7/c1-56(2)45(31-13-7-5-8-14-31)49(60)58-25-11-17-42(58)47-51-29-40(54-47)34-20-22-36-33(27-34)19-23-37-38-28-35(21-24-39(38)53-44(36)37)41-30-52-48(55-41)43-18-12-26-59(43)50(61)46(57(3)4)32-15-9-6-10-16-32;1-22(2)36(50-43(57)59-6)41(55)52-16-8-10-32(52)39-46-20-29(48-39)25-13-15-31-28(18-25)35(45)38-27-14-12-26(19-34(27)61-24(5)54(31)38)30-21-47-40(49-30)33-11-9-17-53(33)42(56)37(23(3)4)51-44(58)60-7;1-23(2)37(50-43(57)59-6)41(55)52-16-8-10-34(52)39-45-21-31(48-39)26-13-15-33-28(18-26)20-36-29-14-12-27(19-30(29)47-25(5)54(33)36)32-22-46-40(49-32)35-11-9-17-53(35)42(56)38(24(3)4)51-44(58)60-7;1-55-41(53)47-35(25-11-12-25)39(51)49-17-3-5-31(49)37-43-21-29(45-37)23-7-9-24(10-8-23)34-20-28-19-27(15-16-33(28)57-34)30-22-44-38(46-30)32-6-4-18-50(32)40(52)36(26-13-14-26)48-42(54)56-2/h5-10,13-16,20-22,24,27-30,42-43,45-46,53H,11-12,17-19,23,25-26H2,1-4H3,(H,51,54)(H,52,55);12-15,18-24,32-33,36-37H,8-11,16-17H2,1-7H3,(H,46,48)(H,47,49)(H,50,57)(H,51,58);12-15,18-24,34-35,37-38H,8-11,16-17H2,1-7H3,(H,45,48)(H,46,49)(H,50,57)(H,51,58);7-10,15-16,19-22,25-26,31-32,35-36H,3-6,11-14,17-18H2,1-2H3,(H,43,45)(H,44,46)(H,47,53)(H,48,54)/t42-,43-,45+,46+;24?,32-,33-,36-,37-;34-,35-,37-,38-;31-,32-,35-,36-/m0000/s1
InChIKeyAHHVZLUPNCHAFC-PTPUUDMPSA-N
XLogP29.17
TPSA688.77 Ų
H-Bond Donors15
H-Bond Acceptors35
Rotatable Bonds41
Heavy Atoms239
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003241.83
LogP ≤ 529.17
H-Bond Donors ≤ 515
H-Bond Acceptors ≤ 1035

Analyze (2R)-2-(dimethylamino)-1-[(2S)-2-[5-[8-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6,11-dihydro-5H-benzo[a]carbazol-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone;methyl N-[(1S)-1-cyclopropyl-2-[(2S)-2-[5-[4-[5-[2-[(2S)-1-[(2S)-2-cyclopropyl-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-benzofuran-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-[12-fluoro-3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-methyl-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-[3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-methylindolo[1,2-c]quinazolin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-(dimethylamino)-1-[(2S)-2-[5-[8-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6,11-dihydro-5H-benzo[a]carbazol-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone;methyl N-[(1S)-1-cyclopropyl-2-[(2S)-2-[5-[4-[5-[2-[(2S)-1-[(2S)-2-cyclopropyl-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-benzofuran-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-[12-fluoro-3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-methyl-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-[3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-methylindolo[1,2-c]quinazolin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of (2R)-2-(dimethylamino)-1-[(2S)-2-[5-[8-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6,11-dihydro-5H-benzo[a]carbazol-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone;methyl N-[(1S)-1-cyclopropyl-2-[(2S)-2-[5-[4-[5-[2-[(2S)-1-[(2S)-2-cyclopropyl-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-benzofuran-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-[12-fluoro-3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-methyl-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-[3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-methylindolo[1,2-c]quinazolin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 157115185) is (2R)-2-(dimethylamino)-1-[(2S)-2-[5-[8-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6,11-dihydro-5H-benzo[a]carbazol-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone;methyl N-[(1S)-1-cyclopropyl-2-[(2S)-2-[5-[4-[5-[2-[(2S)-1-[(2S)-2-cyclopropyl-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-benzofuran-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-[12-fluoro-3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-methyl-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-[3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-methylindolo[1,2-c]quinazolin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for (2R)-2-(dimethylamino)-1-[(2S)-2-[5-[8-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6,11-dihydro-5H-benzo[a]carbazol-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone;methyl N-[(1S)-1-cyclopropyl-2-[(2S)-2-[5-[4-[5-[2-[(2S)-1-[(2S)-2-cyclopropyl-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-benzofuran-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-[12-fluoro-3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-methyl-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-[3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-methylindolo[1,2-c]quinazolin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for (2R)-2-(dimethylamino)-1-[(2S)-2-[5-[8-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6,11-dihydro-5H-benzo[a]carbazol-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone;methyl N-[(1S)-1-cyclopropyl-2-[(2S)-2-[5-[4-[5-[2-[(2S)-1-[(2S)-2-cyclopropyl-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-benzofuran-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-[12-fluoro-3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-methyl-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-[3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-methylindolo[1,2-c]quinazolin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is CN(C)[C@@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc3c(c2)CCc2c-3[nH]c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](c5ccccc5)N(C)C)[nH]4)cc23)[nH]1)c1ccccc1.COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3cc4cc(-c5cnc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C6CC6)[nH]5)ccc4o3)cc2)[nH]1)C1CC1.COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc3c(c2)OC(C)n2c-3c(F)c3cc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)ccc32)[nH]1)C(C)C.COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc3c(c2)cc2c4ccc(-c5cnc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]5)cc4nc(C)n32)[nH]1)C(C)C.
What is the InChIKey of (2R)-2-(dimethylamino)-1-[(2S)-2-[5-[8-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6,11-dihydro-5H-benzo[a]carbazol-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone;methyl N-[(1S)-1-cyclopropyl-2-[(2S)-2-[5-[4-[5-[2-[(2S)-1-[(2S)-2-cyclopropyl-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-benzofuran-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-[12-fluoro-3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-methyl-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-[3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-methylindolo[1,2-c]quinazolin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is AHHVZLUPNCHAFC-PTPUUDMPSA-N. The full InChI is InChI=1S/C50H53N9O2.C44H52FN9O7.C44H52N10O6.C42H46N8O7/c1-56(2)45(31-13-7-5-8-14-31)49(60)58-25-11-17-42(58)47-51-29-40(54-47)34-20-22-36-33(27-34)19-23-37-38-28-35(21-24-39(38)53-44(36)37)41-30-52-48(55-41)43-18-12-26-59(43)50(61)46(57(3)4)32-15-9-6-10-16-32;1-22(2)36(50-43(57)59-6)41(55)52-16-8-10-32(52)39-46-20-29(48-39)25-13-15-31-28(18-25)35(45)38-27-14-12-26(19-34(27)61-24(5)54(31)38)30-21-47-40(49-30)33-11-9-17-53(33)42(56)37(23(3)4)51-44(58)60-7;1-23(2)37(50-43(57)59-6)41(55)52-16-8-10-34(52)39-45-21-31(48-39)26-13-15-33-28(18-26)20-36-29-14-12-27(19-30(29)47-25(5)54(33)36)32-22-46-40(49-32)35-11-9-17-53(35)42(56)38(24(3)4)51-44(58)60-7;1-55-41(53)47-35(25-11-12-25)39(51)49-17-3-5-31(49)37-43-21-29(45-37)23-7-9-24(10-8-23)34-20-28-19-27(15-16-33(28)57-34)30-22-44-38(46-30)32-6-4-18-50(32)40(52)36(26-13-14-26)48-42(54)56-2/h5-10,13-16,20-22,24,27-30,42-43,45-46,53H,11-12,17-19,23,25-26H2,1-4H3,(H,51,54)(H,52,55);12-15,18-24,32-33,36-37H,8-11,16-17H2,1-7H3,(H,46,48)(H,47,49)(H,50,57)(H,51,58);12-15,18-24,34-35,37-38H,8-11,16-17H2,1-7H3,(H,45,48)(H,46,49)(H,50,57)(H,51,58);7-10,15-16,19-22,25-26,31-32,35-36H,3-6,11-14,17-18H2,1-2H3,(H,43,45)(H,44,46)(H,47,53)(H,48,54)/t42-,43-,45+,46+;24?,32-,33-,36-,37-;34-,35-,37-,38-;31-,32-,35-,36-/m0000/s1.
What are the key properties of (2R)-2-(dimethylamino)-1-[(2S)-2-[5-[8-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6,11-dihydro-5H-benzo[a]carbazol-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone;methyl N-[(1S)-1-cyclopropyl-2-[(2S)-2-[5-[4-[5-[2-[(2S)-1-[(2S)-2-cyclopropyl-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-benzofuran-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-[12-fluoro-3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-methyl-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-[3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-methylindolo[1,2-c]quinazolin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
(2R)-2-(dimethylamino)-1-[(2S)-2-[5-[8-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6,11-dihydro-5H-benzo[a]carbazol-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone;methyl N-[(1S)-1-cyclopropyl-2-[(2S)-2-[5-[4-[5-[2-[(2S)-1-[(2S)-2-cyclopropyl-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-benzofuran-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-[12-fluoro-3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-methyl-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-[3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-methylindolo[1,2-c]quinazolin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 3241.83 g/mol, XLogP of 29.17, 41 rotatable bonds, 15 hydrogen bond donors, and 35 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(dimethylamino)-1-[(2S)-2-[5-[8-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6,11-dihydro-5H-benzo[a]carbazol-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone;methyl N-[(1S)-1-cyclopropyl-2-[(2S)-2-[5-[4-[5-[2-[(2S)-1-[(2S)-2-cyclopropyl-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-benzofuran-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-[12-fluoro-3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-methyl-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-[3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-methylindolo[1,2-c]quinazolin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 157115185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).