[1-[4-[4-[2-[4-[4-[(6aS)-2,6a-dimethyl-12-oxopyrido[2,1-c][1,4]benzodiazepin-3-yl]oxybutanoylamino]-1-methylimidazol-2-yl]-2-oxoethyl]phenyl]-1-methylpyrrole-2-carbonyl]indol-5-yl]methyl-(2-methoxyethoxy)phosphinic acid;[1-[4-[3-[[4-[4-[[(6aS)-2-methyl-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylimidazole-2-carbonyl]amino]-1-bicyclo[1.1.1]pentanyl]-1-methylpyrrole-2-carbonyl]pyrrolo[2,3-b]pyridin-5-yl]methyl-(2-methoxyethoxy)phosphinic acid;4-[[(6aS)-2-methyl-12-oxo-7,8,9,10-tetrahydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]-N-[2-[2-[4-[5-(5-aminoindole-1-carbonyl)-1-methylpyrrol-3-yl]phenyl]acetyl]-1-methylimidazol-4-yl]butanamide;[1-[4-[4-[2-[4-[4-[[(6aS)-2-methyl-12-oxo-7,8,9,10-tetrahydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylimidazol-2-yl]-2-oxoethyl]phenyl]-1-methylpyrrole-2-carbonyl]indol-5-yl]methyl-(2-methoxyethoxy)phosphinic acid;2-methoxyethoxy-[[1-[1-methyl-4-[4-[2-[1-methyl-4-[4-[(2-methyl-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]butanoylamino]imidazol-2-yl]-2-oxoethyl]phenyl]pyrrole-2-carbonyl]indol-5-yl]methyl]phosphinic acid

C234H246N38O41P4 — CID 167555423

IUPAC[1-[4-[4-[2-[4-[4-[(6aS)-2,6a-dimethyl-12-oxopyrido[2,1-c][1,4]benzodiazepin-3-yl]oxybutanoylamino]-1-methylimidazol-2-yl]-2-oxoethyl]phenyl]-1-methylpyrrole-2-carbonyl]indol-5-yl]methyl-(2-methoxyethoxy)phosphinic acid;[1-[4-[3-[[4-[4-[[(6aS)-2-methyl-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylimidazole-2-carbonyl]amino]-1-bicyclo[1.1.1]pentanyl]-1-methylpyrrole-2-carbonyl]pyrrolo[2,3-b]pyridin-5-yl]methyl-(2-methoxyethoxy)phosphinic acid;4-[[(6aS)-2-methyl-12-oxo-7,8,9,10-tetrahydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]-N-[2-[2-[4-[5-(5-aminoindole-1-carbonyl)-1-methylpyrrol-3-yl]phenyl]acetyl]-1-methylimidazol-4-yl]butanamide;[1-[4-[4-[2-[4-[4-[[(6aS)-2-methyl-12-oxo-7,8,9,10-tetrahydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylimidazol-2-yl]-2-oxoethyl]phenyl]-1-methylpyrrole-2-carbonyl]indol-5-yl]methyl-(2-methoxyethoxy)phosphinic acid;2-methoxyethoxy-[[1-[1-methyl-4-[4-[2-[1-methyl-4-[4-[(2-methyl-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]butanoylamino]imidazol-2-yl]-2-oxoethyl]phenyl]pyrrole-2-carbonyl]indol-5-yl]methyl]phosphinic acid
SMILESC=C1CC2C=Nc3cc(OCCCC(=O)Nc4cn(C)c(C(=O)Cc5ccc(-c6cc(C(=O)n7ccc8cc(CP(=O)(O)OCCOC)ccc87)n(C)c6)cc5)n4)c(C)cc3C(=O)N2C1.C=C1C[C@H]2C=Nc3cc(OCCCC(=O)Nc4cn(C)c(C(=O)NC56CC(c7cc(C(=O)n8ccc9cc(CP(=O)(O)OCCOC)cnc98)n(C)c7)(C5)C6)n4)c(C)cc3C(=O)N2C1.COCCOP(=O)(O)Cc1ccc2c(ccn2C(=O)c2cc(-c3ccc(CC(=O)c4nc(NC(=O)CCCOc5cc6c(cc5C)C(=O)N5C=CC=C[C@@]5(C)C=N6)cn4C)cc3)cn2C)c1.COCCOP(=O)(O)Cc1ccc2c(ccn2C(=O)c2cc(-c3ccc(CC(=O)c4nc(NC(=O)CCCOc5cc6c(cc5C)C(=O)N5CCCC[C@H]5C=N6)cn4C)cc3)cn2C)c1.Cc1cc2c(cc1OCCCC(=O)Nc1cn(C)c(C(=O)Cc3ccc(-c4cc(C(=O)n5ccc6cc(N)ccc65)n(C)c4)cc3)n1)N=C[C@@H]1CCCCN1C2=O
InChIInChI=1S/C49H50N7O9P.C48H50N7O9P.C48H52N7O9P.C45H50N9O9P.C44H44N8O5/c1-32-23-38-39(50-31-49(2)17-6-7-18-56(49)47(38)59)27-43(32)64-20-8-9-45(58)51-44-29-54(4)46(52-44)42(57)25-33-10-13-35(14-11-33)37-26-41(53(3)28-37)48(60)55-19-16-36-24-34(12-15-40(36)55)30-66(61,62)65-22-21-63-5;1-30-19-37-25-49-39-24-43(31(2)20-38(39)47(58)55(37)26-30)63-16-6-7-45(57)50-44-28-53(4)46(51-44)42(56)22-32-8-11-34(12-9-32)36-23-41(52(3)27-36)48(59)54-15-14-35-21-33(10-13-40(35)54)29-65(60,61)64-18-17-62-5;1-31-22-38-39(49-27-37-8-5-6-17-54(37)47(38)58)26-43(31)63-19-7-9-45(57)50-44-29-53(3)46(51-44)42(56)24-32-10-13-34(14-11-32)36-25-41(52(2)28-36)48(59)55-18-16-35-23-33(12-15-40(35)55)30-65(60,61)64-21-20-62-4;1-27-13-32-19-46-34-17-36(28(2)14-33(34)42(57)54(32)20-27)62-10-6-7-38(55)48-37-22-52(4)40(49-37)41(56)50-45-24-44(25-45,26-45)31-16-35(51(3)21-31)43(58)53-9-8-30-15-29(18-47-39(30)53)23-64(59,60)63-12-11-61-5;1-27-19-34-35(46-24-33-7-4-5-16-51(33)43(34)55)23-39(27)57-18-6-8-41(54)47-40-26-50(3)42(48-40)38(53)20-28-9-11-29(12-10-28)31-22-37(49(2)25-31)44(56)52-17-15-30-21-32(45)13-14-36(30)52/h6-7,10-19,23-24,26-29,31H,8-9,20-22,25,30H2,1-5H3,(H,51,58)(H,61,62);8-15,20-21,23-25,27-28,37H,1,6-7,16-19,22,26,29H2,2-5H3,(H,50,57)(H,60,61);10-16,18,22-23,25-29,37H,5-9,17,19-21,24,30H2,1-4H3,(H,50,57)(H,60,61);8-9,14-19,21-22,32H,1,6-7,10-13,20,23-26H2,2-5H3,(H,48,55)(H,50,56)(H,59,60);9-15,17,19,21-26,33H,4-8,16,18,20,45H2,1-3H3,(H,47,54)/t49-;;37-;32-,44?,45?;33-/m0.000/s1
InChIKeyCYIHWDXDXJIFBW-RKELJPLXSA-N
MW4370.66 g/mol
LogP35.28
Rot. Bonds78

About [1-[4-[4-[2-[4-[4-[(6aS)-2,6a-dimethyl-12-oxopyrido[2,1-c][1,4]benzodiazepin-3-yl]oxybutanoylamino]-1-methylimidazol-2-yl]-2-oxoethyl]phenyl]-1-methylpyrrole-2-carbonyl]indol-5-yl]methyl-(2-methoxyethoxy)phosphinic acid;[1-[4-[3-[[4-[4-[[(6aS)-2-methyl-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylimidazole-2-carbonyl]amino]-1-bicyclo[1.1.1]pentanyl]-1-methylpyrrole-2-carbonyl]pyrrolo[2,3-b]pyridin-5-yl]methyl-(2-methoxyethoxy)phosphinic acid;4-[[(6aS)-2-methyl-12-oxo-7,8,9,10-tetrahydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]-N-[2-[2-[4-[5-(5-aminoindole-1-carbonyl)-1-methylpyrrol-3-yl]phenyl]acetyl]-1-methylimidazol-4-yl]butanamide;[1-[4-[4-[2-[4-[4-[[(6aS)-2-methyl-12-oxo-7,8,9,10-tetrahydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylimidazol-2-yl]-2-oxoethyl]phenyl]-1-methylpyrrole-2-carbonyl]indol-5-yl]methyl-(2-methoxyethoxy)phosphinic acid;2-methoxyethoxy-[[1-[1-methyl-4-[4-[2-[1-methyl-4-[4-[(2-methyl-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]butanoylamino]imidazol-2-yl]-2-oxoethyl]phenyl]pyrrole-2-carbonyl]indol-5-yl]methyl]phosphinic acid

[1-[4-[4-[2-[4-[4-[(6aS)-2,6a-dimethyl-12-oxopyrido[2,1-c][1,4]benzodiazepin-3-yl]oxybutanoylamino]-1-methylimidazol-2-yl]-2-oxoethyl]phenyl]-1-methylpyrrole-2-carbonyl]indol-5-yl]methyl-(2-methoxyethoxy)phosphinic acid;[1-[4-[3-[[4-[4-[[(6aS)-2-methyl-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylimidazole-2-carbonyl]amino]-1-bicyclo[1.1.1]pentanyl]-1-methylpyrrole-2-carbonyl]pyrrolo[2,3-b]pyridin-5-yl]methyl-(2-methoxyethoxy)phosphinic acid;4-[[(6aS)-2-methyl-12-oxo-7,8,9,10-tetrahydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]-N-[2-[2-[4-[5-(5-aminoindole-1-carbonyl)-1-methylpyrrol-3-yl]phenyl]acetyl]-1-methylimidazol-4-yl]butanamide;[1-[4-[4-[2-[4-[4-[[(6aS)-2-methyl-12-oxo-7,8,9,10-tetrahydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylimidazol-2-yl]-2-oxoethyl]phenyl]-1-methylpyrrole-2-carbonyl]indol-5-yl]methyl-(2-methoxyethoxy)phosphinic acid;2-methoxyethoxy-[[1-[1-methyl-4-[4-[2-[1-methyl-4-[4-[(2-methyl-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]butanoylamino]imidazol-2-yl]-2-oxoethyl]phenyl]pyrrole-2-carbonyl]indol-5-yl]methyl]phosphinic acid (PubChem CID 167555423) has the molecular formula C234H246N38O41P4 and a molecular weight of 4370.66 g/mol. Its IUPAC name is [1-[4-[4-[2-[4-[4-[(6aS)-2,6a-dimethyl-12-oxopyrido[2,1-c][1,4]benzodiazepin-3-yl]oxybutanoylamino]-1-methylimidazol-2-yl]-2-oxoethyl]phenyl]-1-methylpyrrole-2-carbonyl]indol-5-yl]methyl-(2-methoxyethoxy)phosphinic acid;[1-[4-[3-[[4-[4-[[(6aS)-2-methyl-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylimidazole-2-carbonyl]amino]-1-bicyclo[1.1.1]pentanyl]-1-methylpyrrole-2-carbonyl]pyrrolo[2,3-b]pyridin-5-yl]methyl-(2-methoxyethoxy)phosphinic acid;4-[[(6aS)-2-methyl-12-oxo-7,8,9,10-tetrahydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]-N-[2-[2-[4-[5-(5-aminoindole-1-carbonyl)-1-methylpyrrol-3-yl]phenyl]acetyl]-1-methylimidazol-4-yl]butanamide;[1-[4-[4-[2-[4-[4-[[(6aS)-2-methyl-12-oxo-7,8,9,10-tetrahydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylimidazol-2-yl]-2-oxoethyl]phenyl]-1-methylpyrrole-2-carbonyl]indol-5-yl]methyl-(2-methoxyethoxy)phosphinic acid;2-methoxyethoxy-[[1-[1-methyl-4-[4-[2-[1-methyl-4-[4-[(2-methyl-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]butanoylamino]imidazol-2-yl]-2-oxoethyl]phenyl]pyrrole-2-carbonyl]indol-5-yl]methyl]phosphinic acid.

Molecular Properties

Compound Name[1-[4-[4-[2-[4-[4-[(6aS)-2,6a-dimethyl-12-oxopyrido[2,1-c][1,4]benzodiazepin-3-yl]oxybutanoylamino]-1-methylimidazol-2-yl]-2-oxoethyl]phenyl]-1-methylpyrrole-2-carbonyl]indol-5-yl]methyl-(2-methoxyethoxy)phosphinic acid;[1-[4-[3-[[4-[4-[[(6aS)-2-methyl-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylimidazole-2-carbonyl]amino]-1-bicyclo[1.1.1]pentanyl]-1-methylpyrrole-2-carbonyl]pyrrolo[2,3-b]pyridin-5-yl]methyl-(2-methoxyethoxy)phosphinic acid;4-[[(6aS)-2-methyl-12-oxo-7,8,9,10-tetrahydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]-N-[2-[2-[4-[5-(5-aminoindole-1-carbonyl)-1-methylpyrrol-3-yl]phenyl]acetyl]-1-methylimidazol-4-yl]butanamide;[1-[4-[4-[2-[4-[4-[[(6aS)-2-methyl-12-oxo-7,8,9,10-tetrahydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylimidazol-2-yl]-2-oxoethyl]phenyl]-1-methylpyrrole-2-carbonyl]indol-5-yl]methyl-(2-methoxyethoxy)phosphinic acid;2-methoxyethoxy-[[1-[1-methyl-4-[4-[2-[1-methyl-4-[4-[(2-methyl-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]butanoylamino]imidazol-2-yl]-2-oxoethyl]phenyl]pyrrole-2-carbonyl]indol-5-yl]methyl]phosphinic acid
PubChem CID167555423
Molecular FormulaC234H246N38O41P4
Molecular Weight4370.66 g/mol
Exact Mass4367.73
IUPAC Name[1-[4-[4-[2-[4-[4-[(6aS)-2,6a-dimethyl-12-oxopyrido[2,1-c][1,4]benzodiazepin-3-yl]oxybutanoylamino]-1-methylimidazol-2-yl]-2-oxoethyl]phenyl]-1-methylpyrrole-2-carbonyl]indol-5-yl]methyl-(2-methoxyethoxy)phosphinic acid;[1-[4-[3-[[4-[4-[[(6aS)-2-methyl-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylimidazole-2-carbonyl]amino]-1-bicyclo[1.1.1]pentanyl]-1-methylpyrrole-2-carbonyl]pyrrolo[2,3-b]pyridin-5-yl]methyl-(2-methoxyethoxy)phosphinic acid;4-[[(6aS)-2-methyl-12-oxo-7,8,9,10-tetrahydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]-N-[2-[2-[4-[5-(5-aminoindole-1-carbonyl)-1-methylpyrrol-3-yl]phenyl]acetyl]-1-methylimidazol-4-yl]butanamide;[1-[4-[4-[2-[4-[4-[[(6aS)-2-methyl-12-oxo-7,8,9,10-tetrahydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylimidazol-2-yl]-2-oxoethyl]phenyl]-1-methylpyrrole-2-carbonyl]indol-5-yl]methyl-(2-methoxyethoxy)phosphinic acid;2-methoxyethoxy-[[1-[1-methyl-4-[4-[2-[1-methyl-4-[4-[(2-methyl-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]butanoylamino]imidazol-2-yl]-2-oxoethyl]phenyl]pyrrole-2-carbonyl]indol-5-yl]methyl]phosphinic acid
SMILESC=C1CC2C=Nc3cc(OCCCC(=O)Nc4cn(C)c(C(=O)Cc5ccc(-c6cc(C(=O)n7ccc8cc(CP(=O)(O)OCCOC)ccc87)n(C)c6)cc5)n4)c(C)cc3C(=O)N2C1.C=C1C[C@H]2C=Nc3cc(OCCCC(=O)Nc4cn(C)c(C(=O)NC56CC(c7cc(C(=O)n8ccc9cc(CP(=O)(O)OCCOC)cnc98)n(C)c7)(C5)C6)n4)c(C)cc3C(=O)N2C1.COCCOP(=O)(O)Cc1ccc2c(ccn2C(=O)c2cc(-c3ccc(CC(=O)c4nc(NC(=O)CCCOc5cc6c(cc5C)C(=O)N5C=CC=C[C@@]5(C)C=N6)cn4C)cc3)cn2C)c1.COCCOP(=O)(O)Cc1ccc2c(ccn2C(=O)c2cc(-c3ccc(CC(=O)c4nc(NC(=O)CCCOc5cc6c(cc5C)C(=O)N5CCCC[C@H]5C=N6)cn4C)cc3)cn2C)c1.Cc1cc2c(cc1OCCCC(=O)Nc1cn(C)c(C(=O)Cc3ccc(-c4cc(C(=O)n5ccc6cc(N)ccc65)n(C)c4)cc3)n1)N=C[C@@H]1CCCCN1C2=O
InChIInChI=1S/C49H50N7O9P.C48H50N7O9P.C48H52N7O9P.C45H50N9O9P.C44H44N8O5/c1-32-23-38-39(50-31-49(2)17-6-7-18-56(49)47(38)59)27-43(32)64-20-8-9-45(58)51-44-29-54(4)46(52-44)42(57)25-33-10-13-35(14-11-33)37-26-41(53(3)28-37)48(60)55-19-16-36-24-34(12-15-40(36)55)30-66(61,62)65-22-21-63-5;1-30-19-37-25-49-39-24-43(31(2)20-38(39)47(58)55(37)26-30)63-16-6-7-45(57)50-44-28-53(4)46(51-44)42(56)22-32-8-11-34(12-9-32)36-23-41(52(3)27-36)48(59)54-15-14-35-21-33(10-13-40(35)54)29-65(60,61)64-18-17-62-5;1-31-22-38-39(49-27-37-8-5-6-17-54(37)47(38)58)26-43(31)63-19-7-9-45(57)50-44-29-53(3)46(51-44)42(56)24-32-10-13-34(14-11-32)36-25-41(52(2)28-36)48(59)55-18-16-35-23-33(12-15-40(35)55)30-65(60,61)64-21-20-62-4;1-27-13-32-19-46-34-17-36(28(2)14-33(34)42(57)54(32)20-27)62-10-6-7-38(55)48-37-22-52(4)40(49-37)41(56)50-45-24-44(25-45,26-45)31-16-35(51(3)21-31)43(58)53-9-8-30-15-29(18-47-39(30)53)23-64(59,60)63-12-11-61-5;1-27-19-34-35(46-24-33-7-4-5-16-51(33)43(34)55)23-39(27)57-18-6-8-41(54)47-40-26-50(3)42(48-40)38(53)20-28-9-11-29(12-10-28)31-22-37(49(2)25-31)44(56)52-17-15-30-21-32(45)13-14-36(30)52/h6-7,10-19,23-24,26-29,31H,8-9,20-22,25,30H2,1-5H3,(H,51,58)(H,61,62);8-15,20-21,23-25,27-28,37H,1,6-7,16-19,22,26,29H2,2-5H3,(H,50,57)(H,60,61);10-16,18,22-23,25-29,37H,5-9,17,19-21,24,30H2,1-4H3,(H,50,57)(H,60,61);8-9,14-19,21-22,32H,1,6-7,10-13,20,23-26H2,2-5H3,(H,48,55)(H,50,56)(H,59,60);9-15,17,19,21-26,33H,4-8,16,18,20,45H2,1-3H3,(H,47,54)/t49-;;37-;32-,44?,45?;33-/m0.000/s1
InChIKeyCYIHWDXDXJIFBW-RKELJPLXSA-N
XLogP35.28
TPSA938.08 Ų
H-Bond Donors11
H-Bond Acceptors64
Rotatable Bonds78
Heavy Atoms317
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004370.66
LogP ≤ 535.28
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1064

Analyze [1-[4-[4-[2-[4-[4-[(6aS)-2,6a-dimethyl-12-oxopyrido[2,1-c][1,4]benzodiazepin-3-yl]oxybutanoylamino]-1-methylimidazol-2-yl]-2-oxoethyl]phenyl]-1-methylpyrrole-2-carbonyl]indol-5-yl]methyl-(2-methoxyethoxy)phosphinic acid;[1-[4-[3-[[4-[4-[[(6aS)-2-methyl-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylimidazole-2-carbonyl]amino]-1-bicyclo[1.1.1]pentanyl]-1-methylpyrrole-2-carbonyl]pyrrolo[2,3-b]pyridin-5-yl]methyl-(2-methoxyethoxy)phosphinic acid;4-[[(6aS)-2-methyl-12-oxo-7,8,9,10-tetrahydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]-N-[2-[2-[4-[5-(5-aminoindole-1-carbonyl)-1-methylpyrrol-3-yl]phenyl]acetyl]-1-methylimidazol-4-yl]butanamide;[1-[4-[4-[2-[4-[4-[[(6aS)-2-methyl-12-oxo-7,8,9,10-tetrahydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylimidazol-2-yl]-2-oxoethyl]phenyl]-1-methylpyrrole-2-carbonyl]indol-5-yl]methyl-(2-methoxyethoxy)phosphinic acid;2-methoxyethoxy-[[1-[1-methyl-4-[4-[2-[1-methyl-4-[4-[(2-methyl-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]butanoylamino]imidazol-2-yl]-2-oxoethyl]phenyl]pyrrole-2-carbonyl]indol-5-yl]methyl]phosphinic acid with MolForge

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What is the IUPAC name of [1-[4-[4-[2-[4-[4-[(6aS)-2,6a-dimethyl-12-oxopyrido[2,1-c][1,4]benzodiazepin-3-yl]oxybutanoylamino]-1-methylimidazol-2-yl]-2-oxoethyl]phenyl]-1-methylpyrrole-2-carbonyl]indol-5-yl]methyl-(2-methoxyethoxy)phosphinic acid;[1-[4-[3-[[4-[4-[[(6aS)-2-methyl-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylimidazole-2-carbonyl]amino]-1-bicyclo[1.1.1]pentanyl]-1-methylpyrrole-2-carbonyl]pyrrolo[2,3-b]pyridin-5-yl]methyl-(2-methoxyethoxy)phosphinic acid;4-[[(6aS)-2-methyl-12-oxo-7,8,9,10-tetrahydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]-N-[2-[2-[4-[5-(5-aminoindole-1-carbonyl)-1-methylpyrrol-3-yl]phenyl]acetyl]-1-methylimidazol-4-yl]butanamide;[1-[4-[4-[2-[4-[4-[[(6aS)-2-methyl-12-oxo-7,8,9,10-tetrahydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylimidazol-2-yl]-2-oxoethyl]phenyl]-1-methylpyrrole-2-carbonyl]indol-5-yl]methyl-(2-methoxyethoxy)phosphinic acid;2-methoxyethoxy-[[1-[1-methyl-4-[4-[2-[1-methyl-4-[4-[(2-methyl-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]butanoylamino]imidazol-2-yl]-2-oxoethyl]phenyl]pyrrole-2-carbonyl]indol-5-yl]methyl]phosphinic acid?
The IUPAC name of [1-[4-[4-[2-[4-[4-[(6aS)-2,6a-dimethyl-12-oxopyrido[2,1-c][1,4]benzodiazepin-3-yl]oxybutanoylamino]-1-methylimidazol-2-yl]-2-oxoethyl]phenyl]-1-methylpyrrole-2-carbonyl]indol-5-yl]methyl-(2-methoxyethoxy)phosphinic acid;[1-[4-[3-[[4-[4-[[(6aS)-2-methyl-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylimidazole-2-carbonyl]amino]-1-bicyclo[1.1.1]pentanyl]-1-methylpyrrole-2-carbonyl]pyrrolo[2,3-b]pyridin-5-yl]methyl-(2-methoxyethoxy)phosphinic acid;4-[[(6aS)-2-methyl-12-oxo-7,8,9,10-tetrahydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]-N-[2-[2-[4-[5-(5-aminoindole-1-carbonyl)-1-methylpyrrol-3-yl]phenyl]acetyl]-1-methylimidazol-4-yl]butanamide;[1-[4-[4-[2-[4-[4-[[(6aS)-2-methyl-12-oxo-7,8,9,10-tetrahydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylimidazol-2-yl]-2-oxoethyl]phenyl]-1-methylpyrrole-2-carbonyl]indol-5-yl]methyl-(2-methoxyethoxy)phosphinic acid;2-methoxyethoxy-[[1-[1-methyl-4-[4-[2-[1-methyl-4-[4-[(2-methyl-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]butanoylamino]imidazol-2-yl]-2-oxoethyl]phenyl]pyrrole-2-carbonyl]indol-5-yl]methyl]phosphinic acid (CID 167555423) is [1-[4-[4-[2-[4-[4-[(6aS)-2,6a-dimethyl-12-oxopyrido[2,1-c][1,4]benzodiazepin-3-yl]oxybutanoylamino]-1-methylimidazol-2-yl]-2-oxoethyl]phenyl]-1-methylpyrrole-2-carbonyl]indol-5-yl]methyl-(2-methoxyethoxy)phosphinic acid;[1-[4-[3-[[4-[4-[[(6aS)-2-methyl-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylimidazole-2-carbonyl]amino]-1-bicyclo[1.1.1]pentanyl]-1-methylpyrrole-2-carbonyl]pyrrolo[2,3-b]pyridin-5-yl]methyl-(2-methoxyethoxy)phosphinic acid;4-[[(6aS)-2-methyl-12-oxo-7,8,9,10-tetrahydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]-N-[2-[2-[4-[5-(5-aminoindole-1-carbonyl)-1-methylpyrrol-3-yl]phenyl]acetyl]-1-methylimidazol-4-yl]butanamide;[1-[4-[4-[2-[4-[4-[[(6aS)-2-methyl-12-oxo-7,8,9,10-tetrahydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylimidazol-2-yl]-2-oxoethyl]phenyl]-1-methylpyrrole-2-carbonyl]indol-5-yl]methyl-(2-methoxyethoxy)phosphinic acid;2-methoxyethoxy-[[1-[1-methyl-4-[4-[2-[1-methyl-4-[4-[(2-methyl-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]butanoylamino]imidazol-2-yl]-2-oxoethyl]phenyl]pyrrole-2-carbonyl]indol-5-yl]methyl]phosphinic acid.
What is the SMILES notation for [1-[4-[4-[2-[4-[4-[(6aS)-2,6a-dimethyl-12-oxopyrido[2,1-c][1,4]benzodiazepin-3-yl]oxybutanoylamino]-1-methylimidazol-2-yl]-2-oxoethyl]phenyl]-1-methylpyrrole-2-carbonyl]indol-5-yl]methyl-(2-methoxyethoxy)phosphinic acid;[1-[4-[3-[[4-[4-[[(6aS)-2-methyl-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylimidazole-2-carbonyl]amino]-1-bicyclo[1.1.1]pentanyl]-1-methylpyrrole-2-carbonyl]pyrrolo[2,3-b]pyridin-5-yl]methyl-(2-methoxyethoxy)phosphinic acid;4-[[(6aS)-2-methyl-12-oxo-7,8,9,10-tetrahydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]-N-[2-[2-[4-[5-(5-aminoindole-1-carbonyl)-1-methylpyrrol-3-yl]phenyl]acetyl]-1-methylimidazol-4-yl]butanamide;[1-[4-[4-[2-[4-[4-[[(6aS)-2-methyl-12-oxo-7,8,9,10-tetrahydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylimidazol-2-yl]-2-oxoethyl]phenyl]-1-methylpyrrole-2-carbonyl]indol-5-yl]methyl-(2-methoxyethoxy)phosphinic acid;2-methoxyethoxy-[[1-[1-methyl-4-[4-[2-[1-methyl-4-[4-[(2-methyl-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]butanoylamino]imidazol-2-yl]-2-oxoethyl]phenyl]pyrrole-2-carbonyl]indol-5-yl]methyl]phosphinic acid?
The canonical SMILES for [1-[4-[4-[2-[4-[4-[(6aS)-2,6a-dimethyl-12-oxopyrido[2,1-c][1,4]benzodiazepin-3-yl]oxybutanoylamino]-1-methylimidazol-2-yl]-2-oxoethyl]phenyl]-1-methylpyrrole-2-carbonyl]indol-5-yl]methyl-(2-methoxyethoxy)phosphinic acid;[1-[4-[3-[[4-[4-[[(6aS)-2-methyl-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylimidazole-2-carbonyl]amino]-1-bicyclo[1.1.1]pentanyl]-1-methylpyrrole-2-carbonyl]pyrrolo[2,3-b]pyridin-5-yl]methyl-(2-methoxyethoxy)phosphinic acid;4-[[(6aS)-2-methyl-12-oxo-7,8,9,10-tetrahydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]-N-[2-[2-[4-[5-(5-aminoindole-1-carbonyl)-1-methylpyrrol-3-yl]phenyl]acetyl]-1-methylimidazol-4-yl]butanamide;[1-[4-[4-[2-[4-[4-[[(6aS)-2-methyl-12-oxo-7,8,9,10-tetrahydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylimidazol-2-yl]-2-oxoethyl]phenyl]-1-methylpyrrole-2-carbonyl]indol-5-yl]methyl-(2-methoxyethoxy)phosphinic acid;2-methoxyethoxy-[[1-[1-methyl-4-[4-[2-[1-methyl-4-[4-[(2-methyl-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]butanoylamino]imidazol-2-yl]-2-oxoethyl]phenyl]pyrrole-2-carbonyl]indol-5-yl]methyl]phosphinic acid is C=C1CC2C=Nc3cc(OCCCC(=O)Nc4cn(C)c(C(=O)Cc5ccc(-c6cc(C(=O)n7ccc8cc(CP(=O)(O)OCCOC)ccc87)n(C)c6)cc5)n4)c(C)cc3C(=O)N2C1.C=C1C[C@H]2C=Nc3cc(OCCCC(=O)Nc4cn(C)c(C(=O)NC56CC(c7cc(C(=O)n8ccc9cc(CP(=O)(O)OCCOC)cnc98)n(C)c7)(C5)C6)n4)c(C)cc3C(=O)N2C1.COCCOP(=O)(O)Cc1ccc2c(ccn2C(=O)c2cc(-c3ccc(CC(=O)c4nc(NC(=O)CCCOc5cc6c(cc5C)C(=O)N5C=CC=C[C@@]5(C)C=N6)cn4C)cc3)cn2C)c1.COCCOP(=O)(O)Cc1ccc2c(ccn2C(=O)c2cc(-c3ccc(CC(=O)c4nc(NC(=O)CCCOc5cc6c(cc5C)C(=O)N5CCCC[C@H]5C=N6)cn4C)cc3)cn2C)c1.Cc1cc2c(cc1OCCCC(=O)Nc1cn(C)c(C(=O)Cc3ccc(-c4cc(C(=O)n5ccc6cc(N)ccc65)n(C)c4)cc3)n1)N=C[C@@H]1CCCCN1C2=O.
What is the InChIKey of [1-[4-[4-[2-[4-[4-[(6aS)-2,6a-dimethyl-12-oxopyrido[2,1-c][1,4]benzodiazepin-3-yl]oxybutanoylamino]-1-methylimidazol-2-yl]-2-oxoethyl]phenyl]-1-methylpyrrole-2-carbonyl]indol-5-yl]methyl-(2-methoxyethoxy)phosphinic acid;[1-[4-[3-[[4-[4-[[(6aS)-2-methyl-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylimidazole-2-carbonyl]amino]-1-bicyclo[1.1.1]pentanyl]-1-methylpyrrole-2-carbonyl]pyrrolo[2,3-b]pyridin-5-yl]methyl-(2-methoxyethoxy)phosphinic acid;4-[[(6aS)-2-methyl-12-oxo-7,8,9,10-tetrahydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]-N-[2-[2-[4-[5-(5-aminoindole-1-carbonyl)-1-methylpyrrol-3-yl]phenyl]acetyl]-1-methylimidazol-4-yl]butanamide;[1-[4-[4-[2-[4-[4-[[(6aS)-2-methyl-12-oxo-7,8,9,10-tetrahydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylimidazol-2-yl]-2-oxoethyl]phenyl]-1-methylpyrrole-2-carbonyl]indol-5-yl]methyl-(2-methoxyethoxy)phosphinic acid;2-methoxyethoxy-[[1-[1-methyl-4-[4-[2-[1-methyl-4-[4-[(2-methyl-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]butanoylamino]imidazol-2-yl]-2-oxoethyl]phenyl]pyrrole-2-carbonyl]indol-5-yl]methyl]phosphinic acid?
The InChIKey is CYIHWDXDXJIFBW-RKELJPLXSA-N. The full InChI is InChI=1S/C49H50N7O9P.C48H50N7O9P.C48H52N7O9P.C45H50N9O9P.C44H44N8O5/c1-32-23-38-39(50-31-49(2)17-6-7-18-56(49)47(38)59)27-43(32)64-20-8-9-45(58)51-44-29-54(4)46(52-44)42(57)25-33-10-13-35(14-11-33)37-26-41(53(3)28-37)48(60)55-19-16-36-24-34(12-15-40(36)55)30-66(61,62)65-22-21-63-5;1-30-19-37-25-49-39-24-43(31(2)20-38(39)47(58)55(37)26-30)63-16-6-7-45(57)50-44-28-53(4)46(51-44)42(56)22-32-8-11-34(12-9-32)36-23-41(52(3)27-36)48(59)54-15-14-35-21-33(10-13-40(35)54)29-65(60,61)64-18-17-62-5;1-31-22-38-39(49-27-37-8-5-6-17-54(37)47(38)58)26-43(31)63-19-7-9-45(57)50-44-29-53(3)46(51-44)42(56)24-32-10-13-34(14-11-32)36-25-41(52(2)28-36)48(59)55-18-16-35-23-33(12-15-40(35)55)30-65(60,61)64-21-20-62-4;1-27-13-32-19-46-34-17-36(28(2)14-33(34)42(57)54(32)20-27)62-10-6-7-38(55)48-37-22-52(4)40(49-37)41(56)50-45-24-44(25-45,26-45)31-16-35(51(3)21-31)43(58)53-9-8-30-15-29(18-47-39(30)53)23-64(59,60)63-12-11-61-5;1-27-19-34-35(46-24-33-7-4-5-16-51(33)43(34)55)23-39(27)57-18-6-8-41(54)47-40-26-50(3)42(48-40)38(53)20-28-9-11-29(12-10-28)31-22-37(49(2)25-31)44(56)52-17-15-30-21-32(45)13-14-36(30)52/h6-7,10-19,23-24,26-29,31H,8-9,20-22,25,30H2,1-5H3,(H,51,58)(H,61,62);8-15,20-21,23-25,27-28,37H,1,6-7,16-19,22,26,29H2,2-5H3,(H,50,57)(H,60,61);10-16,18,22-23,25-29,37H,5-9,17,19-21,24,30H2,1-4H3,(H,50,57)(H,60,61);8-9,14-19,21-22,32H,1,6-7,10-13,20,23-26H2,2-5H3,(H,48,55)(H,50,56)(H,59,60);9-15,17,19,21-26,33H,4-8,16,18,20,45H2,1-3H3,(H,47,54)/t49-;;37-;32-,44?,45?;33-/m0.000/s1.
What are the key properties of [1-[4-[4-[2-[4-[4-[(6aS)-2,6a-dimethyl-12-oxopyrido[2,1-c][1,4]benzodiazepin-3-yl]oxybutanoylamino]-1-methylimidazol-2-yl]-2-oxoethyl]phenyl]-1-methylpyrrole-2-carbonyl]indol-5-yl]methyl-(2-methoxyethoxy)phosphinic acid;[1-[4-[3-[[4-[4-[[(6aS)-2-methyl-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylimidazole-2-carbonyl]amino]-1-bicyclo[1.1.1]pentanyl]-1-methylpyrrole-2-carbonyl]pyrrolo[2,3-b]pyridin-5-yl]methyl-(2-methoxyethoxy)phosphinic acid;4-[[(6aS)-2-methyl-12-oxo-7,8,9,10-tetrahydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]-N-[2-[2-[4-[5-(5-aminoindole-1-carbonyl)-1-methylpyrrol-3-yl]phenyl]acetyl]-1-methylimidazol-4-yl]butanamide;[1-[4-[4-[2-[4-[4-[[(6aS)-2-methyl-12-oxo-7,8,9,10-tetrahydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylimidazol-2-yl]-2-oxoethyl]phenyl]-1-methylpyrrole-2-carbonyl]indol-5-yl]methyl-(2-methoxyethoxy)phosphinic acid;2-methoxyethoxy-[[1-[1-methyl-4-[4-[2-[1-methyl-4-[4-[(2-methyl-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]butanoylamino]imidazol-2-yl]-2-oxoethyl]phenyl]pyrrole-2-carbonyl]indol-5-yl]methyl]phosphinic acid?
[1-[4-[4-[2-[4-[4-[(6aS)-2,6a-dimethyl-12-oxopyrido[2,1-c][1,4]benzodiazepin-3-yl]oxybutanoylamino]-1-methylimidazol-2-yl]-2-oxoethyl]phenyl]-1-methylpyrrole-2-carbonyl]indol-5-yl]methyl-(2-methoxyethoxy)phosphinic acid;[1-[4-[3-[[4-[4-[[(6aS)-2-methyl-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylimidazole-2-carbonyl]amino]-1-bicyclo[1.1.1]pentanyl]-1-methylpyrrole-2-carbonyl]pyrrolo[2,3-b]pyridin-5-yl]methyl-(2-methoxyethoxy)phosphinic acid;4-[[(6aS)-2-methyl-12-oxo-7,8,9,10-tetrahydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]-N-[2-[2-[4-[5-(5-aminoindole-1-carbonyl)-1-methylpyrrol-3-yl]phenyl]acetyl]-1-methylimidazol-4-yl]butanamide;[1-[4-[4-[2-[4-[4-[[(6aS)-2-methyl-12-oxo-7,8,9,10-tetrahydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylimidazol-2-yl]-2-oxoethyl]phenyl]-1-methylpyrrole-2-carbonyl]indol-5-yl]methyl-(2-methoxyethoxy)phosphinic acid;2-methoxyethoxy-[[1-[1-methyl-4-[4-[2-[1-methyl-4-[4-[(2-methyl-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]butanoylamino]imidazol-2-yl]-2-oxoethyl]phenyl]pyrrole-2-carbonyl]indol-5-yl]methyl]phosphinic acid has a molecular weight of 4370.66 g/mol, XLogP of 35.28, 78 rotatable bonds, 11 hydrogen bond donors, and 64 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-[4-[2-[4-[4-[(6aS)-2,6a-dimethyl-12-oxopyrido[2,1-c][1,4]benzodiazepin-3-yl]oxybutanoylamino]-1-methylimidazol-2-yl]-2-oxoethyl]phenyl]-1-methylpyrrole-2-carbonyl]indol-5-yl]methyl-(2-methoxyethoxy)phosphinic acid;[1-[4-[3-[[4-[4-[[(6aS)-2-methyl-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylimidazole-2-carbonyl]amino]-1-bicyclo[1.1.1]pentanyl]-1-methylpyrrole-2-carbonyl]pyrrolo[2,3-b]pyridin-5-yl]methyl-(2-methoxyethoxy)phosphinic acid;4-[[(6aS)-2-methyl-12-oxo-7,8,9,10-tetrahydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]-N-[2-[2-[4-[5-(5-aminoindole-1-carbonyl)-1-methylpyrrol-3-yl]phenyl]acetyl]-1-methylimidazol-4-yl]butanamide;[1-[4-[4-[2-[4-[4-[[(6aS)-2-methyl-12-oxo-7,8,9,10-tetrahydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylimidazol-2-yl]-2-oxoethyl]phenyl]-1-methylpyrrole-2-carbonyl]indol-5-yl]methyl-(2-methoxyethoxy)phosphinic acid;2-methoxyethoxy-[[1-[1-methyl-4-[4-[2-[1-methyl-4-[4-[(2-methyl-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]butanoylamino]imidazol-2-yl]-2-oxoethyl]phenyl]pyrrole-2-carbonyl]indol-5-yl]methyl]phosphinic acid is sourced from PubChem (CID 167555423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).