2-[(3S,6S,11bR)-6-(1,3-dioxoisoindol-2-yl)-5-oxo-1,2,3,6,7,11b-hexahydropyrrolo[2,1-a][2]benzazepin-3-yl]-2-oxoacetic acid;benzyl (2S)-5-amino-2-[[(3S,6S,11bR)-6-amino-5-oxo-1,2,3,6,7,11b-hexahydropyrrolo[2,1-a][2]benzazepine-3-carbonyl]amino]-5-oxopentanoate;benzyl (2S)-5-amino-2-[[(3S,6S,11bR)-6-[[5-[difluoro(phosphorosooxy)methyl]-1H-indole-2-carbonyl]amino]-5-oxo-1,2,3,6,7,11b-hexahydropyrrolo[2,1-a][2]benzazepine-3-carbonyl]amino]-5-oxopentanoate;benzyl (2S)-5-amino-2-[[(3S,6S,11bR)-6-(1,3-dioxoisoindol-2-yl)-5-oxo-1,2,3,6,7,11b-hexahydropyrrolo[2,1-a][2]benzazepine-3-carbonyl]amino]-5-oxopentanoate;benzyl (2S)-5-amino-2-hydroxy-5-oxopentanoate;5-[difluoro(phosphorosooxy)methyl]-1H-indole-2-carboxylic acid;ethoxyethane;hydrazine;methyl 2-[(3S,6S,11bR)-6-(1,3-dioxoisoindol-2-yl)-5-oxo-1,2,3,6,7,11b-hexahydropyrrolo[2,1-a][2]benzazepin-3-yl]-2-oxoacetate

C173H179F4N21O42P2 — CID 164967972

IUPAC2-[(3S,6S,11bR)-6-(1,3-dioxoisoindol-2-yl)-5-oxo-1,2,3,6,7,11b-hexahydropyrrolo[2,1-a][2]benzazepin-3-yl]-2-oxoacetic acid;benzyl (2S)-5-amino-2-[[(3S,6S,11bR)-6-amino-5-oxo-1,2,3,6,7,11b-hexahydropyrrolo[2,1-a][2]benzazepine-3-carbonyl]amino]-5-oxopentanoate;benzyl (2S)-5-amino-2-[[(3S,6S,11bR)-6-[[5-[difluoro(phosphorosooxy)methyl]-1H-indole-2-carbonyl]amino]-5-oxo-1,2,3,6,7,11b-hexahydropyrrolo[2,1-a][2]benzazepine-3-carbonyl]amino]-5-oxopentanoate;benzyl (2S)-5-amino-2-[[(3S,6S,11bR)-6-(1,3-dioxoisoindol-2-yl)-5-oxo-1,2,3,6,7,11b-hexahydropyrrolo[2,1-a][2]benzazepine-3-carbonyl]amino]-5-oxopentanoate;benzyl (2S)-5-amino-2-hydroxy-5-oxopentanoate;5-[difluoro(phosphorosooxy)methyl]-1H-indole-2-carboxylic acid;ethoxyethane;hydrazine;methyl 2-[(3S,6S,11bR)-6-(1,3-dioxoisoindol-2-yl)-5-oxo-1,2,3,6,7,11b-hexahydropyrrolo[2,1-a][2]benzazepin-3-yl]-2-oxoacetate
SMILESCCOCC.CCOCC.COC(=O)C(=O)[C@@H]1CC[C@@H]2c3ccccc3C[C@H](N3C(=O)c4ccccc4C3=O)C(=O)N21.NC(=O)CC[C@H](NC(=O)[C@@H]1CC[C@@H]2c3ccccc3C[C@H](N)C(=O)N21)C(=O)OCc1ccccc1.NC(=O)CC[C@H](NC(=O)[C@@H]1CC[C@@H]2c3ccccc3C[C@H](N3C(=O)c4ccccc4C3=O)C(=O)N21)C(=O)OCc1ccccc1.NC(=O)CC[C@H](NC(=O)[C@@H]1CC[C@@H]2c3ccccc3C[C@H](NC(=O)c3cc4cc(C(F)(F)OP=O)ccc4[nH]3)C(=O)N21)C(=O)OCc1ccccc1.NC(=O)CC[C@H](O)C(=O)OCc1ccccc1.NN.O=C(O)C(=O)[C@@H]1CC[C@@H]2c3ccccc3C[C@H](N3C(=O)c4ccccc4C3=O)C(=O)N21.O=POC(F)(F)c1ccc2[nH]c(C(=O)O)cc2c1
InChIInChI=1S/C36H34F2N5O8P.C34H32N4O7.C26H30N4O5.C24H20N2O6.C23H18N2O6.C12H15NO4.C10H6F2NO4P.2C4H10O.H4N2/c37-36(38,51-52-49)23-10-11-25-22(16-23)18-27(40-25)32(45)42-28-17-21-8-4-5-9-24(21)29-13-14-30(43(29)34(28)47)33(46)41-26(12-15-31(39)44)35(48)50-19-20-6-2-1-3-7-20;35-29(39)17-14-25(34(44)45-19-20-8-2-1-3-9-20)36-30(40)27-16-15-26-22-11-5-4-10-21(22)18-28(33(43)37(26)27)38-31(41)23-12-6-7-13-24(23)32(38)42;27-19-14-17-8-4-5-9-18(17)21-11-12-22(30(21)25(19)33)24(32)29-20(10-13-23(28)31)26(34)35-15-16-6-2-1-3-7-16;1-32-24(31)20(27)18-11-10-17-14-7-3-2-6-13(14)12-19(23(30)25(17)18)26-21(28)15-8-4-5-9-16(15)22(26)29;26-19(23(30)31)17-10-9-16-13-6-2-1-5-12(13)11-18(22(29)24(16)17)25-20(27)14-7-3-4-8-15(14)21(25)28;13-11(15)7-6-10(14)12(16)17-8-9-4-2-1-3-5-9;11-10(12,17-18-16)6-1-2-7-5(3-6)4-8(13-7)9(14)15;2*1-3-5-4-2;1-2/h1-11,16,18,26,28-30,40H,12-15,17,19H2,(H2,39,44)(H,41,46)(H,42,45);1-13,25-28H,14-19H2,(H2,35,39)(H,36,40);1-9,19-22H,10-15,27H2,(H2,28,31)(H,29,32);2-9,17-19H,10-12H2,1H3;1-8,16-18H,9-11H2,(H,30,31);1-5,10,14H,6-8H2,(H2,13,15);1-4,13H,(H,14,15);2*3-4H2,1-2H3;1-2H2/t26-,28-,29+,30-;25-,26+,27-,28-;19-,20-,21+,22-;17-,18+,19+;16-,17+,18+;10-;;;;/m000110..../s1
InChIKeyCSQKVSHCWCSTRL-WCJMGTRSSA-N
MW3362.38 g/mol
LogP15.52
Rot. Bonds50

About 2-[(3S,6S,11bR)-6-(1,3-dioxoisoindol-2-yl)-5-oxo-1,2,3,6,7,11b-hexahydropyrrolo[2,1-a][2]benzazepin-3-yl]-2-oxoacetic acid;benzyl (2S)-5-amino-2-[[(3S,6S,11bR)-6-amino-5-oxo-1,2,3,6,7,11b-hexahydropyrrolo[2,1-a][2]benzazepine-3-carbonyl]amino]-5-oxopentanoate;benzyl (2S)-5-amino-2-[[(3S,6S,11bR)-6-[[5-[difluoro(phosphorosooxy)methyl]-1H-indole-2-carbonyl]amino]-5-oxo-1,2,3,6,7,11b-hexahydropyrrolo[2,1-a][2]benzazepine-3-carbonyl]amino]-5-oxopentanoate;benzyl (2S)-5-amino-2-[[(3S,6S,11bR)-6-(1,3-dioxoisoindol-2-yl)-5-oxo-1,2,3,6,7,11b-hexahydropyrrolo[2,1-a][2]benzazepine-3-carbonyl]amino]-5-oxopentanoate;benzyl (2S)-5-amino-2-hydroxy-5-oxopentanoate;5-[difluoro(phosphorosooxy)methyl]-1H-indole-2-carboxylic acid;ethoxyethane;hydrazine;methyl 2-[(3S,6S,11bR)-6-(1,3-dioxoisoindol-2-yl)-5-oxo-1,2,3,6,7,11b-hexahydropyrrolo[2,1-a][2]benzazepin-3-yl]-2-oxoacetate

2-[(3S,6S,11bR)-6-(1,3-dioxoisoindol-2-yl)-5-oxo-1,2,3,6,7,11b-hexahydropyrrolo[2,1-a][2]benzazepin-3-yl]-2-oxoacetic acid;benzyl (2S)-5-amino-2-[[(3S,6S,11bR)-6-amino-5-oxo-1,2,3,6,7,11b-hexahydropyrrolo[2,1-a][2]benzazepine-3-carbonyl]amino]-5-oxopentanoate;benzyl (2S)-5-amino-2-[[(3S,6S,11bR)-6-[[5-[difluoro(phosphorosooxy)methyl]-1H-indole-2-carbonyl]amino]-5-oxo-1,2,3,6,7,11b-hexahydropyrrolo[2,1-a][2]benzazepine-3-carbonyl]amino]-5-oxopentanoate;benzyl (2S)-5-amino-2-[[(3S,6S,11bR)-6-(1,3-dioxoisoindol-2-yl)-5-oxo-1,2,3,6,7,11b-hexahydropyrrolo[2,1-a][2]benzazepine-3-carbonyl]amino]-5-oxopentanoate;benzyl (2S)-5-amino-2-hydroxy-5-oxopentanoate;5-[difluoro(phosphorosooxy)methyl]-1H-indole-2-carboxylic acid;ethoxyethane;hydrazine;methyl 2-[(3S,6S,11bR)-6-(1,3-dioxoisoindol-2-yl)-5-oxo-1,2,3,6,7,11b-hexahydropyrrolo[2,1-a][2]benzazepin-3-yl]-2-oxoacetate (PubChem CID 164967972) has the molecular formula C173H179F4N21O42P2 and a molecular weight of 3362.38 g/mol. Its IUPAC name is 2-[(3S,6S,11bR)-6-(1,3-dioxoisoindol-2-yl)-5-oxo-1,2,3,6,7,11b-hexahydropyrrolo[2,1-a][2]benzazepin-3-yl]-2-oxoacetic acid;benzyl (2S)-5-amino-2-[[(3S,6S,11bR)-6-amino-5-oxo-1,2,3,6,7,11b-hexahydropyrrolo[2,1-a][2]benzazepine-3-carbonyl]amino]-5-oxopentanoate;benzyl (2S)-5-amino-2-[[(3S,6S,11bR)-6-[[5-[difluoro(phosphorosooxy)methyl]-1H-indole-2-carbonyl]amino]-5-oxo-1,2,3,6,7,11b-hexahydropyrrolo[2,1-a][2]benzazepine-3-carbonyl]amino]-5-oxopentanoate;benzyl (2S)-5-amino-2-[[(3S,6S,11bR)-6-(1,3-dioxoisoindol-2-yl)-5-oxo-1,2,3,6,7,11b-hexahydropyrrolo[2,1-a][2]benzazepine-3-carbonyl]amino]-5-oxopentanoate;benzyl (2S)-5-amino-2-hydroxy-5-oxopentanoate;5-[difluoro(phosphorosooxy)methyl]-1H-indole-2-carboxylic acid;ethoxyethane;hydrazine;methyl 2-[(3S,6S,11bR)-6-(1,3-dioxoisoindol-2-yl)-5-oxo-1,2,3,6,7,11b-hexahydropyrrolo[2,1-a][2]benzazepin-3-yl]-2-oxoacetate.

Molecular Properties

Compound Name2-[(3S,6S,11bR)-6-(1,3-dioxoisoindol-2-yl)-5-oxo-1,2,3,6,7,11b-hexahydropyrrolo[2,1-a][2]benzazepin-3-yl]-2-oxoacetic acid;benzyl (2S)-5-amino-2-[[(3S,6S,11bR)-6-amino-5-oxo-1,2,3,6,7,11b-hexahydropyrrolo[2,1-a][2]benzazepine-3-carbonyl]amino]-5-oxopentanoate;benzyl (2S)-5-amino-2-[[(3S,6S,11bR)-6-[[5-[difluoro(phosphorosooxy)methyl]-1H-indole-2-carbonyl]amino]-5-oxo-1,2,3,6,7,11b-hexahydropyrrolo[2,1-a][2]benzazepine-3-carbonyl]amino]-5-oxopentanoate;benzyl (2S)-5-amino-2-[[(3S,6S,11bR)-6-(1,3-dioxoisoindol-2-yl)-5-oxo-1,2,3,6,7,11b-hexahydropyrrolo[2,1-a][2]benzazepine-3-carbonyl]amino]-5-oxopentanoate;benzyl (2S)-5-amino-2-hydroxy-5-oxopentanoate;5-[difluoro(phosphorosooxy)methyl]-1H-indole-2-carboxylic acid;ethoxyethane;hydrazine;methyl 2-[(3S,6S,11bR)-6-(1,3-dioxoisoindol-2-yl)-5-oxo-1,2,3,6,7,11b-hexahydropyrrolo[2,1-a][2]benzazepin-3-yl]-2-oxoacetate
PubChem CID164967972
Molecular FormulaC173H179F4N21O42P2
Molecular Weight3362.38 g/mol
Exact Mass3360.19
IUPAC Name2-[(3S,6S,11bR)-6-(1,3-dioxoisoindol-2-yl)-5-oxo-1,2,3,6,7,11b-hexahydropyrrolo[2,1-a][2]benzazepin-3-yl]-2-oxoacetic acid;benzyl (2S)-5-amino-2-[[(3S,6S,11bR)-6-amino-5-oxo-1,2,3,6,7,11b-hexahydropyrrolo[2,1-a][2]benzazepine-3-carbonyl]amino]-5-oxopentanoate;benzyl (2S)-5-amino-2-[[(3S,6S,11bR)-6-[[5-[difluoro(phosphorosooxy)methyl]-1H-indole-2-carbonyl]amino]-5-oxo-1,2,3,6,7,11b-hexahydropyrrolo[2,1-a][2]benzazepine-3-carbonyl]amino]-5-oxopentanoate;benzyl (2S)-5-amino-2-[[(3S,6S,11bR)-6-(1,3-dioxoisoindol-2-yl)-5-oxo-1,2,3,6,7,11b-hexahydropyrrolo[2,1-a][2]benzazepine-3-carbonyl]amino]-5-oxopentanoate;benzyl (2S)-5-amino-2-hydroxy-5-oxopentanoate;5-[difluoro(phosphorosooxy)methyl]-1H-indole-2-carboxylic acid;ethoxyethane;hydrazine;methyl 2-[(3S,6S,11bR)-6-(1,3-dioxoisoindol-2-yl)-5-oxo-1,2,3,6,7,11b-hexahydropyrrolo[2,1-a][2]benzazepin-3-yl]-2-oxoacetate
SMILESCCOCC.CCOCC.COC(=O)C(=O)[C@@H]1CC[C@@H]2c3ccccc3C[C@H](N3C(=O)c4ccccc4C3=O)C(=O)N21.NC(=O)CC[C@H](NC(=O)[C@@H]1CC[C@@H]2c3ccccc3C[C@H](N)C(=O)N21)C(=O)OCc1ccccc1.NC(=O)CC[C@H](NC(=O)[C@@H]1CC[C@@H]2c3ccccc3C[C@H](N3C(=O)c4ccccc4C3=O)C(=O)N21)C(=O)OCc1ccccc1.NC(=O)CC[C@H](NC(=O)[C@@H]1CC[C@@H]2c3ccccc3C[C@H](NC(=O)c3cc4cc(C(F)(F)OP=O)ccc4[nH]3)C(=O)N21)C(=O)OCc1ccccc1.NC(=O)CC[C@H](O)C(=O)OCc1ccccc1.NN.O=C(O)C(=O)[C@@H]1CC[C@@H]2c3ccccc3C[C@H](N3C(=O)c4ccccc4C3=O)C(=O)N21.O=POC(F)(F)c1ccc2[nH]c(C(=O)O)cc2c1
InChIInChI=1S/C36H34F2N5O8P.C34H32N4O7.C26H30N4O5.C24H20N2O6.C23H18N2O6.C12H15NO4.C10H6F2NO4P.2C4H10O.H4N2/c37-36(38,51-52-49)23-10-11-25-22(16-23)18-27(40-25)32(45)42-28-17-21-8-4-5-9-24(21)29-13-14-30(43(29)34(28)47)33(46)41-26(12-15-31(39)44)35(48)50-19-20-6-2-1-3-7-20;35-29(39)17-14-25(34(44)45-19-20-8-2-1-3-9-20)36-30(40)27-16-15-26-22-11-5-4-10-21(22)18-28(33(43)37(26)27)38-31(41)23-12-6-7-13-24(23)32(38)42;27-19-14-17-8-4-5-9-18(17)21-11-12-22(30(21)25(19)33)24(32)29-20(10-13-23(28)31)26(34)35-15-16-6-2-1-3-7-16;1-32-24(31)20(27)18-11-10-17-14-7-3-2-6-13(14)12-19(23(30)25(17)18)26-21(28)15-8-4-5-9-16(15)22(26)29;26-19(23(30)31)17-10-9-16-13-6-2-1-5-12(13)11-18(22(29)24(16)17)25-20(27)14-7-3-4-8-15(14)21(25)28;13-11(15)7-6-10(14)12(16)17-8-9-4-2-1-3-5-9;11-10(12,17-18-16)6-1-2-7-5(3-6)4-8(13-7)9(14)15;2*1-3-5-4-2;1-2/h1-11,16,18,26,28-30,40H,12-15,17,19H2,(H2,39,44)(H,41,46)(H,42,45);1-13,25-28H,14-19H2,(H2,35,39)(H,36,40);1-9,19-22H,10-15,27H2,(H2,28,31)(H,29,32);2-9,17-19H,10-12H2,1H3;1-8,16-18H,9-11H2,(H,30,31);1-5,10,14H,6-8H2,(H2,13,15);1-4,13H,(H,14,15);2*3-4H2,1-2H3;1-2H2/t26-,28-,29+,30-;25-,26+,27-,28-;19-,20-,21+,22-;17-,18+,19+;16-,17+,18+;10-;;;;/m000110..../s1
InChIKeyCSQKVSHCWCSTRL-WCJMGTRSSA-N
XLogP15.52
TPSA943.62 Ų
H-Bond Donors16
H-Bond Acceptors43
Rotatable Bonds50
Heavy Atoms242
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003362.38
LogP ≤ 515.52
H-Bond Donors ≤ 516
H-Bond Acceptors ≤ 1043

Analyze 2-[(3S,6S,11bR)-6-(1,3-dioxoisoindol-2-yl)-5-oxo-1,2,3,6,7,11b-hexahydropyrrolo[2,1-a][2]benzazepin-3-yl]-2-oxoacetic acid;benzyl (2S)-5-amino-2-[[(3S,6S,11bR)-6-amino-5-oxo-1,2,3,6,7,11b-hexahydropyrrolo[2,1-a][2]benzazepine-3-carbonyl]amino]-5-oxopentanoate;benzyl (2S)-5-amino-2-[[(3S,6S,11bR)-6-[[5-[difluoro(phosphorosooxy)methyl]-1H-indole-2-carbonyl]amino]-5-oxo-1,2,3,6,7,11b-hexahydropyrrolo[2,1-a][2]benzazepine-3-carbonyl]amino]-5-oxopentanoate;benzyl (2S)-5-amino-2-[[(3S,6S,11bR)-6-(1,3-dioxoisoindol-2-yl)-5-oxo-1,2,3,6,7,11b-hexahydropyrrolo[2,1-a][2]benzazepine-3-carbonyl]amino]-5-oxopentanoate;benzyl (2S)-5-amino-2-hydroxy-5-oxopentanoate;5-[difluoro(phosphorosooxy)methyl]-1H-indole-2-carboxylic acid;ethoxyethane;hydrazine;methyl 2-[(3S,6S,11bR)-6-(1,3-dioxoisoindol-2-yl)-5-oxo-1,2,3,6,7,11b-hexahydropyrrolo[2,1-a][2]benzazepin-3-yl]-2-oxoacetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S,6S,11bR)-6-(1,3-dioxoisoindol-2-yl)-5-oxo-1,2,3,6,7,11b-hexahydropyrrolo[2,1-a][2]benzazepin-3-yl]-2-oxoacetic acid;benzyl (2S)-5-amino-2-[[(3S,6S,11bR)-6-amino-5-oxo-1,2,3,6,7,11b-hexahydropyrrolo[2,1-a][2]benzazepine-3-carbonyl]amino]-5-oxopentanoate;benzyl (2S)-5-amino-2-[[(3S,6S,11bR)-6-[[5-[difluoro(phosphorosooxy)methyl]-1H-indole-2-carbonyl]amino]-5-oxo-1,2,3,6,7,11b-hexahydropyrrolo[2,1-a][2]benzazepine-3-carbonyl]amino]-5-oxopentanoate;benzyl (2S)-5-amino-2-[[(3S,6S,11bR)-6-(1,3-dioxoisoindol-2-yl)-5-oxo-1,2,3,6,7,11b-hexahydropyrrolo[2,1-a][2]benzazepine-3-carbonyl]amino]-5-oxopentanoate;benzyl (2S)-5-amino-2-hydroxy-5-oxopentanoate;5-[difluoro(phosphorosooxy)methyl]-1H-indole-2-carboxylic acid;ethoxyethane;hydrazine;methyl 2-[(3S,6S,11bR)-6-(1,3-dioxoisoindol-2-yl)-5-oxo-1,2,3,6,7,11b-hexahydropyrrolo[2,1-a][2]benzazepin-3-yl]-2-oxoacetate?
The IUPAC name of 2-[(3S,6S,11bR)-6-(1,3-dioxoisoindol-2-yl)-5-oxo-1,2,3,6,7,11b-hexahydropyrrolo[2,1-a][2]benzazepin-3-yl]-2-oxoacetic acid;benzyl (2S)-5-amino-2-[[(3S,6S,11bR)-6-amino-5-oxo-1,2,3,6,7,11b-hexahydropyrrolo[2,1-a][2]benzazepine-3-carbonyl]amino]-5-oxopentanoate;benzyl (2S)-5-amino-2-[[(3S,6S,11bR)-6-[[5-[difluoro(phosphorosooxy)methyl]-1H-indole-2-carbonyl]amino]-5-oxo-1,2,3,6,7,11b-hexahydropyrrolo[2,1-a][2]benzazepine-3-carbonyl]amino]-5-oxopentanoate;benzyl (2S)-5-amino-2-[[(3S,6S,11bR)-6-(1,3-dioxoisoindol-2-yl)-5-oxo-1,2,3,6,7,11b-hexahydropyrrolo[2,1-a][2]benzazepine-3-carbonyl]amino]-5-oxopentanoate;benzyl (2S)-5-amino-2-hydroxy-5-oxopentanoate;5-[difluoro(phosphorosooxy)methyl]-1H-indole-2-carboxylic acid;ethoxyethane;hydrazine;methyl 2-[(3S,6S,11bR)-6-(1,3-dioxoisoindol-2-yl)-5-oxo-1,2,3,6,7,11b-hexahydropyrrolo[2,1-a][2]benzazepin-3-yl]-2-oxoacetate (CID 164967972) is 2-[(3S,6S,11bR)-6-(1,3-dioxoisoindol-2-yl)-5-oxo-1,2,3,6,7,11b-hexahydropyrrolo[2,1-a][2]benzazepin-3-yl]-2-oxoacetic acid;benzyl (2S)-5-amino-2-[[(3S,6S,11bR)-6-amino-5-oxo-1,2,3,6,7,11b-hexahydropyrrolo[2,1-a][2]benzazepine-3-carbonyl]amino]-5-oxopentanoate;benzyl (2S)-5-amino-2-[[(3S,6S,11bR)-6-[[5-[difluoro(phosphorosooxy)methyl]-1H-indole-2-carbonyl]amino]-5-oxo-1,2,3,6,7,11b-hexahydropyrrolo[2,1-a][2]benzazepine-3-carbonyl]amino]-5-oxopentanoate;benzyl (2S)-5-amino-2-[[(3S,6S,11bR)-6-(1,3-dioxoisoindol-2-yl)-5-oxo-1,2,3,6,7,11b-hexahydropyrrolo[2,1-a][2]benzazepine-3-carbonyl]amino]-5-oxopentanoate;benzyl (2S)-5-amino-2-hydroxy-5-oxopentanoate;5-[difluoro(phosphorosooxy)methyl]-1H-indole-2-carboxylic acid;ethoxyethane;hydrazine;methyl 2-[(3S,6S,11bR)-6-(1,3-dioxoisoindol-2-yl)-5-oxo-1,2,3,6,7,11b-hexahydropyrrolo[2,1-a][2]benzazepin-3-yl]-2-oxoacetate.
What is the SMILES notation for 2-[(3S,6S,11bR)-6-(1,3-dioxoisoindol-2-yl)-5-oxo-1,2,3,6,7,11b-hexahydropyrrolo[2,1-a][2]benzazepin-3-yl]-2-oxoacetic acid;benzyl (2S)-5-amino-2-[[(3S,6S,11bR)-6-amino-5-oxo-1,2,3,6,7,11b-hexahydropyrrolo[2,1-a][2]benzazepine-3-carbonyl]amino]-5-oxopentanoate;benzyl (2S)-5-amino-2-[[(3S,6S,11bR)-6-[[5-[difluoro(phosphorosooxy)methyl]-1H-indole-2-carbonyl]amino]-5-oxo-1,2,3,6,7,11b-hexahydropyrrolo[2,1-a][2]benzazepine-3-carbonyl]amino]-5-oxopentanoate;benzyl (2S)-5-amino-2-[[(3S,6S,11bR)-6-(1,3-dioxoisoindol-2-yl)-5-oxo-1,2,3,6,7,11b-hexahydropyrrolo[2,1-a][2]benzazepine-3-carbonyl]amino]-5-oxopentanoate;benzyl (2S)-5-amino-2-hydroxy-5-oxopentanoate;5-[difluoro(phosphorosooxy)methyl]-1H-indole-2-carboxylic acid;ethoxyethane;hydrazine;methyl 2-[(3S,6S,11bR)-6-(1,3-dioxoisoindol-2-yl)-5-oxo-1,2,3,6,7,11b-hexahydropyrrolo[2,1-a][2]benzazepin-3-yl]-2-oxoacetate?
The canonical SMILES for 2-[(3S,6S,11bR)-6-(1,3-dioxoisoindol-2-yl)-5-oxo-1,2,3,6,7,11b-hexahydropyrrolo[2,1-a][2]benzazepin-3-yl]-2-oxoacetic acid;benzyl (2S)-5-amino-2-[[(3S,6S,11bR)-6-amino-5-oxo-1,2,3,6,7,11b-hexahydropyrrolo[2,1-a][2]benzazepine-3-carbonyl]amino]-5-oxopentanoate;benzyl (2S)-5-amino-2-[[(3S,6S,11bR)-6-[[5-[difluoro(phosphorosooxy)methyl]-1H-indole-2-carbonyl]amino]-5-oxo-1,2,3,6,7,11b-hexahydropyrrolo[2,1-a][2]benzazepine-3-carbonyl]amino]-5-oxopentanoate;benzyl (2S)-5-amino-2-[[(3S,6S,11bR)-6-(1,3-dioxoisoindol-2-yl)-5-oxo-1,2,3,6,7,11b-hexahydropyrrolo[2,1-a][2]benzazepine-3-carbonyl]amino]-5-oxopentanoate;benzyl (2S)-5-amino-2-hydroxy-5-oxopentanoate;5-[difluoro(phosphorosooxy)methyl]-1H-indole-2-carboxylic acid;ethoxyethane;hydrazine;methyl 2-[(3S,6S,11bR)-6-(1,3-dioxoisoindol-2-yl)-5-oxo-1,2,3,6,7,11b-hexahydropyrrolo[2,1-a][2]benzazepin-3-yl]-2-oxoacetate is CCOCC.CCOCC.COC(=O)C(=O)[C@@H]1CC[C@@H]2c3ccccc3C[C@H](N3C(=O)c4ccccc4C3=O)C(=O)N21.NC(=O)CC[C@H](NC(=O)[C@@H]1CC[C@@H]2c3ccccc3C[C@H](N)C(=O)N21)C(=O)OCc1ccccc1.NC(=O)CC[C@H](NC(=O)[C@@H]1CC[C@@H]2c3ccccc3C[C@H](N3C(=O)c4ccccc4C3=O)C(=O)N21)C(=O)OCc1ccccc1.NC(=O)CC[C@H](NC(=O)[C@@H]1CC[C@@H]2c3ccccc3C[C@H](NC(=O)c3cc4cc(C(F)(F)OP=O)ccc4[nH]3)C(=O)N21)C(=O)OCc1ccccc1.NC(=O)CC[C@H](O)C(=O)OCc1ccccc1.NN.O=C(O)C(=O)[C@@H]1CC[C@@H]2c3ccccc3C[C@H](N3C(=O)c4ccccc4C3=O)C(=O)N21.O=POC(F)(F)c1ccc2[nH]c(C(=O)O)cc2c1.
What is the InChIKey of 2-[(3S,6S,11bR)-6-(1,3-dioxoisoindol-2-yl)-5-oxo-1,2,3,6,7,11b-hexahydropyrrolo[2,1-a][2]benzazepin-3-yl]-2-oxoacetic acid;benzyl (2S)-5-amino-2-[[(3S,6S,11bR)-6-amino-5-oxo-1,2,3,6,7,11b-hexahydropyrrolo[2,1-a][2]benzazepine-3-carbonyl]amino]-5-oxopentanoate;benzyl (2S)-5-amino-2-[[(3S,6S,11bR)-6-[[5-[difluoro(phosphorosooxy)methyl]-1H-indole-2-carbonyl]amino]-5-oxo-1,2,3,6,7,11b-hexahydropyrrolo[2,1-a][2]benzazepine-3-carbonyl]amino]-5-oxopentanoate;benzyl (2S)-5-amino-2-[[(3S,6S,11bR)-6-(1,3-dioxoisoindol-2-yl)-5-oxo-1,2,3,6,7,11b-hexahydropyrrolo[2,1-a][2]benzazepine-3-carbonyl]amino]-5-oxopentanoate;benzyl (2S)-5-amino-2-hydroxy-5-oxopentanoate;5-[difluoro(phosphorosooxy)methyl]-1H-indole-2-carboxylic acid;ethoxyethane;hydrazine;methyl 2-[(3S,6S,11bR)-6-(1,3-dioxoisoindol-2-yl)-5-oxo-1,2,3,6,7,11b-hexahydropyrrolo[2,1-a][2]benzazepin-3-yl]-2-oxoacetate?
The InChIKey is CSQKVSHCWCSTRL-WCJMGTRSSA-N. The full InChI is InChI=1S/C36H34F2N5O8P.C34H32N4O7.C26H30N4O5.C24H20N2O6.C23H18N2O6.C12H15NO4.C10H6F2NO4P.2C4H10O.H4N2/c37-36(38,51-52-49)23-10-11-25-22(16-23)18-27(40-25)32(45)42-28-17-21-8-4-5-9-24(21)29-13-14-30(43(29)34(28)47)33(46)41-26(12-15-31(39)44)35(48)50-19-20-6-2-1-3-7-20;35-29(39)17-14-25(34(44)45-19-20-8-2-1-3-9-20)36-30(40)27-16-15-26-22-11-5-4-10-21(22)18-28(33(43)37(26)27)38-31(41)23-12-6-7-13-24(23)32(38)42;27-19-14-17-8-4-5-9-18(17)21-11-12-22(30(21)25(19)33)24(32)29-20(10-13-23(28)31)26(34)35-15-16-6-2-1-3-7-16;1-32-24(31)20(27)18-11-10-17-14-7-3-2-6-13(14)12-19(23(30)25(17)18)26-21(28)15-8-4-5-9-16(15)22(26)29;26-19(23(30)31)17-10-9-16-13-6-2-1-5-12(13)11-18(22(29)24(16)17)25-20(27)14-7-3-4-8-15(14)21(25)28;13-11(15)7-6-10(14)12(16)17-8-9-4-2-1-3-5-9;11-10(12,17-18-16)6-1-2-7-5(3-6)4-8(13-7)9(14)15;2*1-3-5-4-2;1-2/h1-11,16,18,26,28-30,40H,12-15,17,19H2,(H2,39,44)(H,41,46)(H,42,45);1-13,25-28H,14-19H2,(H2,35,39)(H,36,40);1-9,19-22H,10-15,27H2,(H2,28,31)(H,29,32);2-9,17-19H,10-12H2,1H3;1-8,16-18H,9-11H2,(H,30,31);1-5,10,14H,6-8H2,(H2,13,15);1-4,13H,(H,14,15);2*3-4H2,1-2H3;1-2H2/t26-,28-,29+,30-;25-,26+,27-,28-;19-,20-,21+,22-;17-,18+,19+;16-,17+,18+;10-;;;;/m000110..../s1.
What are the key properties of 2-[(3S,6S,11bR)-6-(1,3-dioxoisoindol-2-yl)-5-oxo-1,2,3,6,7,11b-hexahydropyrrolo[2,1-a][2]benzazepin-3-yl]-2-oxoacetic acid;benzyl (2S)-5-amino-2-[[(3S,6S,11bR)-6-amino-5-oxo-1,2,3,6,7,11b-hexahydropyrrolo[2,1-a][2]benzazepine-3-carbonyl]amino]-5-oxopentanoate;benzyl (2S)-5-amino-2-[[(3S,6S,11bR)-6-[[5-[difluoro(phosphorosooxy)methyl]-1H-indole-2-carbonyl]amino]-5-oxo-1,2,3,6,7,11b-hexahydropyrrolo[2,1-a][2]benzazepine-3-carbonyl]amino]-5-oxopentanoate;benzyl (2S)-5-amino-2-[[(3S,6S,11bR)-6-(1,3-dioxoisoindol-2-yl)-5-oxo-1,2,3,6,7,11b-hexahydropyrrolo[2,1-a][2]benzazepine-3-carbonyl]amino]-5-oxopentanoate;benzyl (2S)-5-amino-2-hydroxy-5-oxopentanoate;5-[difluoro(phosphorosooxy)methyl]-1H-indole-2-carboxylic acid;ethoxyethane;hydrazine;methyl 2-[(3S,6S,11bR)-6-(1,3-dioxoisoindol-2-yl)-5-oxo-1,2,3,6,7,11b-hexahydropyrrolo[2,1-a][2]benzazepin-3-yl]-2-oxoacetate?
2-[(3S,6S,11bR)-6-(1,3-dioxoisoindol-2-yl)-5-oxo-1,2,3,6,7,11b-hexahydropyrrolo[2,1-a][2]benzazepin-3-yl]-2-oxoacetic acid;benzyl (2S)-5-amino-2-[[(3S,6S,11bR)-6-amino-5-oxo-1,2,3,6,7,11b-hexahydropyrrolo[2,1-a][2]benzazepine-3-carbonyl]amino]-5-oxopentanoate;benzyl (2S)-5-amino-2-[[(3S,6S,11bR)-6-[[5-[difluoro(phosphorosooxy)methyl]-1H-indole-2-carbonyl]amino]-5-oxo-1,2,3,6,7,11b-hexahydropyrrolo[2,1-a][2]benzazepine-3-carbonyl]amino]-5-oxopentanoate;benzyl (2S)-5-amino-2-[[(3S,6S,11bR)-6-(1,3-dioxoisoindol-2-yl)-5-oxo-1,2,3,6,7,11b-hexahydropyrrolo[2,1-a][2]benzazepine-3-carbonyl]amino]-5-oxopentanoate;benzyl (2S)-5-amino-2-hydroxy-5-oxopentanoate;5-[difluoro(phosphorosooxy)methyl]-1H-indole-2-carboxylic acid;ethoxyethane;hydrazine;methyl 2-[(3S,6S,11bR)-6-(1,3-dioxoisoindol-2-yl)-5-oxo-1,2,3,6,7,11b-hexahydropyrrolo[2,1-a][2]benzazepin-3-yl]-2-oxoacetate has a molecular weight of 3362.38 g/mol, XLogP of 15.52, 50 rotatable bonds, 16 hydrogen bond donors, and 43 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,6S,11bR)-6-(1,3-dioxoisoindol-2-yl)-5-oxo-1,2,3,6,7,11b-hexahydropyrrolo[2,1-a][2]benzazepin-3-yl]-2-oxoacetic acid;benzyl (2S)-5-amino-2-[[(3S,6S,11bR)-6-amino-5-oxo-1,2,3,6,7,11b-hexahydropyrrolo[2,1-a][2]benzazepine-3-carbonyl]amino]-5-oxopentanoate;benzyl (2S)-5-amino-2-[[(3S,6S,11bR)-6-[[5-[difluoro(phosphorosooxy)methyl]-1H-indole-2-carbonyl]amino]-5-oxo-1,2,3,6,7,11b-hexahydropyrrolo[2,1-a][2]benzazepine-3-carbonyl]amino]-5-oxopentanoate;benzyl (2S)-5-amino-2-[[(3S,6S,11bR)-6-(1,3-dioxoisoindol-2-yl)-5-oxo-1,2,3,6,7,11b-hexahydropyrrolo[2,1-a][2]benzazepine-3-carbonyl]amino]-5-oxopentanoate;benzyl (2S)-5-amino-2-hydroxy-5-oxopentanoate;5-[difluoro(phosphorosooxy)methyl]-1H-indole-2-carboxylic acid;ethoxyethane;hydrazine;methyl 2-[(3S,6S,11bR)-6-(1,3-dioxoisoindol-2-yl)-5-oxo-1,2,3,6,7,11b-hexahydropyrrolo[2,1-a][2]benzazepin-3-yl]-2-oxoacetate is sourced from PubChem (CID 164967972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).