[4-[(3S)-3-[[(2S)-2-amino-3-methylbutanoyl]amino]-2-oxobutyl]phenyl]methyl (6aS)-3-[5-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxy]pentoxy]-6-hydroxy-2-methyl-11-oxospiro[6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-5-carboxylate;[4-[(3S)-3-[[(2S)-5-[[7-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4,7-dioxoheptanoyl]amino]-4-oxo-2-propan-2-ylpentanoyl]amino]-2-oxobutyl]phenyl]methyl (6aS)-3-[5-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxy]pentoxy]-6-hydroxy-2-methyl-11-oxospiro[6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-5-carboxylate;prop-2-enyl (12aS)-9-[5-[(6aS)-6-[tert-butyl(dimethyl)silyl]oxy-2-methyl-11-oxo-5-[[4-[(3S)-2-oxo-3-[[(2S)-4-oxo-2-propan-2-yl-4-prop-2-enoxybutanoyl]amino]butyl]phenyl]methoxycarbonyl]spiro[6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-3-yl]oxypentoxy]-12-[tert-butyl(dimethyl)silyl]oxy-8-methoxy-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepine-11-carboxylate;prop-2-enyl (12aS)-9-(5-bromopentoxy)-12-[tert-butyl(dimethyl)silyl]oxy-8-methyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepine-11-carboxylate;prop-2-enyl (12aS)-12-[tert-butyl(dimethyl)silyl]oxy-9-hydroxy-8-methyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepine-11-carboxylate

C267H323BrN22O49Si4 — CID 165049786

About [4-[(3S)-3-[[(2S)-2-amino-3-methylbutanoyl]amino]-2-oxobutyl]phenyl]methyl (6aS)-3-[5-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxy]pentoxy]-6-hydroxy-2-methyl-11-oxospiro[6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-5-carboxylate;[4-[(3S)-3-[[(2S)-5-[[7-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4,7-dioxoheptanoyl]amino]-4-oxo-2-propan-2-ylpentanoyl]amino]-2-oxobutyl]phenyl]methyl (6aS)-3-[5-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxy]pentoxy]-6-hydroxy-2-methyl-11-oxospiro[6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-5-carboxylate;prop-2-enyl (12aS)-9-[5-[(6aS)-6-[tert-butyl(dimethyl)silyl]oxy-2-methyl-11-oxo-5-[[4-[(3S)-2-oxo-3-[[(2S)-4-oxo-2-propan-2-yl-4-prop-2-enoxybutanoyl]amino]butyl]phenyl]methoxycarbonyl]spiro[6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-3-yl]oxypentoxy]-12-[tert-butyl(dimethyl)silyl]oxy-8-methoxy-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepine-11-carboxylate;prop-2-enyl (12aS)-9-(5-bromopentoxy)-12-[tert-butyl(dimethyl)silyl]oxy-8-methyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepine-11-carboxylate;prop-2-enyl (12aS)-12-[tert-butyl(dimethyl)silyl]oxy-9-hydroxy-8-methyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepine-11-carboxylate

[4-[(3S)-3-[[(2S)-2-amino-3-methylbutanoyl]amino]-2-oxobutyl]phenyl]methyl (6aS)-3-[5-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxy]pentoxy]-6-hydroxy-2-methyl-11-oxospiro[6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-5-carboxylate;[4-[(3S)-3-[[(2S)-5-[[7-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4,7-dioxoheptanoyl]amino]-4-oxo-2-propan-2-ylpentanoyl]amino]-2-oxobutyl]phenyl]methyl (6aS)-3-[5-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxy]pentoxy]-6-hydroxy-2-methyl-11-oxospiro[6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-5-carboxylate;prop-2-enyl (12aS)-9-[5-[(6aS)-6-[tert-butyl(dimethyl)silyl]oxy-2-methyl-11-oxo-5-[[4-[(3S)-2-oxo-3-[[(2S)-4-oxo-2-propan-2-yl-4-prop-2-enoxybutanoyl]amino]butyl]phenyl]methoxycarbonyl]spiro[6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-3-yl]oxypentoxy]-12-[tert-butyl(dimethyl)silyl]oxy-8-methoxy-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepine-11-carboxylate;prop-2-enyl (12aS)-9-(5-bromopentoxy)-12-[tert-butyl(dimethyl)silyl]oxy-8-methyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepine-11-carboxylate;prop-2-enyl (12aS)-12-[tert-butyl(dimethyl)silyl]oxy-9-hydroxy-8-methyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepine-11-carboxylate (PubChem CID 165049786) has the molecular formula C267H323BrN22O49Si4 and a molecular weight of 4816.87 g/mol. Its IUPAC name is [4-[(3S)-3-[[(2S)-2-amino-3-methylbutanoyl]amino]-2-oxobutyl]phenyl]methyl (6aS)-3-[5-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxy]pentoxy]-6-hydroxy-2-methyl-11-oxospiro[6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-5-carboxylate;[4-[(3S)-3-[[(2S)-5-[[7-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4,7-dioxoheptanoyl]amino]-4-oxo-2-propan-2-ylpentanoyl]amino]-2-oxobutyl]phenyl]methyl (6aS)-3-[5-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxy]pentoxy]-6-hydroxy-2-methyl-11-oxospiro[6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-5-carboxylate;prop-2-enyl (12aS)-9-[5-[(6aS)-6-[tert-butyl(dimethyl)silyl]oxy-2-methyl-11-oxo-5-[[4-[(3S)-2-oxo-3-[[(2S)-4-oxo-2-propan-2-yl-4-prop-2-enoxybutanoyl]amino]butyl]phenyl]methoxycarbonyl]spiro[6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-3-yl]oxypentoxy]-12-[tert-butyl(dimethyl)silyl]oxy-8-methoxy-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepine-11-carboxylate;prop-2-enyl (12aS)-9-(5-bromopentoxy)-12-[tert-butyl(dimethyl)silyl]oxy-8-methyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepine-11-carboxylate;prop-2-enyl (12aS)-12-[tert-butyl(dimethyl)silyl]oxy-9-hydroxy-8-methyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepine-11-carboxylate.

Molecular Properties

• Compound Name: [4-[(3S)-3-[[(2S)-2-amino-3-methylbutanoyl]amino]-2-oxobutyl]phenyl]methyl (6aS)-3-[5-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxy]pentoxy]-6-hydroxy-2-methyl-11-oxospiro[6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-5-carboxylate;[4-[(3S)-3-[[(2S)-5-[[7-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4,7-dioxoheptanoyl]amino]-4-oxo-2-propan-2-ylpentanoyl]amino]-2-oxobutyl]phenyl]methyl (6aS)-3-[5-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxy]pentoxy]-6-hydroxy-2-methyl-11-oxospiro[6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-5-carboxylate;prop-2-enyl (12aS)-9-[5-[(6aS)-6-[tert-butyl(dimethyl)silyl]oxy-2-methyl-11-oxo-5-[[4-[(3S)-2-oxo-3-[[(2S)-4-oxo-2-propan-2-yl-4-prop-2-enoxybutanoyl]amino]butyl]phenyl]methoxycarbonyl]spiro[6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-3-yl]oxypentoxy]-12-[tert-butyl(dimethyl)silyl]oxy-8-methoxy-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepine-11-carboxylate;prop-2-enyl (12aS)-9-(5-bromopentoxy)-12-[tert-butyl(dimethyl)silyl]oxy-8-methyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepine-11-carboxylate;prop-2-enyl (12aS)-12-[tert-butyl(dimethyl)silyl]oxy-9-hydroxy-8-methyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepine-11-carboxylate
• PubChem CID: 165049786
• Molecular Formula: C267H323BrN22O49Si4
• Molecular Weight: 4816.87 g/mol
• Exact Mass: 4812.17
• IUPAC Name: [4-[(3S)-3-[[(2S)-2-amino-3-methylbutanoyl]amino]-2-oxobutyl]phenyl]methyl (6aS)-3-[5-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxy]pentoxy]-6-hydroxy-2-methyl-11-oxospiro[6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-5-carboxylate;[4-[(3S)-3-[[(2S)-5-[[7-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4,7-dioxoheptanoyl]amino]-4-oxo-2-propan-2-ylpentanoyl]amino]-2-oxobutyl]phenyl]methyl (6aS)-3-[5-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxy]pentoxy]-6-hydroxy-2-methyl-11-oxospiro[6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-5-carboxylate;prop-2-enyl (12aS)-9-[5-[(6aS)-6-[tert-butyl(dimethyl)silyl]oxy-2-methyl-11-oxo-5-[[4-[(3S)-2-oxo-3-[[(2S)-4-oxo-2-propan-2-yl-4-prop-2-enoxybutanoyl]amino]butyl]phenyl]methoxycarbonyl]spiro[6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-3-yl]oxypentoxy]-12-[tert-butyl(dimethyl)silyl]oxy-8-methoxy-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepine-11-carboxylate;prop-2-enyl (12aS)-9-(5-bromopentoxy)-12-[tert-butyl(dimethyl)silyl]oxy-8-methyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepine-11-carboxylate;prop-2-enyl (12aS)-12-[tert-butyl(dimethyl)silyl]oxy-9-hydroxy-8-methyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepine-11-carboxylate
• SMILES: C=CCOC(=O)C[C@H](C(=O)N[C@@H](C)C(=O)Cc1ccc(COC(=O)N2c3cc(OCCCCCOc4cc5c(cc4OC)C(=O)N4c6ccccc6C[C@H]4C(O[Si](C)(C)C(C)(C)C)N5C(=O)OCC=C)c(C)cc3C(=O)N3CC4(CC4)C[C@H]3C2O[Si](C)(C)C(C)(C)C)cc1)C(C)C.C=CCOC(=O)N1c2cc(O)c(C)cc2C(=O)N2c3ccccc3C[C@H]2C1O[Si](C)(C)C(C)(C)C.C=CCOC(=O)N1c2cc(OCCCCCBr)c(C)cc2C(=O)N2c3ccccc3C[C@H]2C1O[Si](C)(C)C(C)(C)C.COc1cc2c(cc1OCCCCCOc1cc3c(cc1C)C(=O)N1CC4(CC4)C[C@H]1C(O)N3C(=O)OCc1ccc(CC(=O)[C@H](C)NC(=O)[C@@H](CC(=O)CNC(=O)CCC(=O)CCC(=O)N3Cc4ccccc4C#Cc4ccccc43)C(C)C)cc1)N=C[C@@H]1Cc3ccccc3N1C2=O.COc1cc2c(cc1OCCCCCOc1cc3c(cc1C)C(=O)N1CC4(CC4)C[C@H]1C(O)N3C(=O)OCc1ccc(CC(=O)[C@H](C)NC(=O)[C@@H](N)C(C)C)cc1)N=C[C@@H]1Cc3ccccc3N1C2=O
• InChI: InChI=1S/C79H83N7O14.C75H101N5O15Si2.C54H62N6O10.C32H43BrN2O5Si.C27H34N2O5Si/c1-48(2)60(38-59(88)44-81-72(90)29-27-58(87)28-30-73(91)83-45-56-18-8-7-15-53(56)25-26-54-16-9-11-19-64(54)83)74(92)82-50(4)68(89)36-51-21-23-52(24-22-51)46-100-78(96)86-66-41-69(49(3)35-62(66)75(93)84-47-79(31-32-79)42-67(84)77(86)95)98-33-13-6-14-34-99-71-40-63-61(39-70(71)97-5)76(94)85-57(43-80-63)37-55-17-10-12-20-65(55)85;1-18-33-91-65(82)41-53(47(3)4)66(83)76-49(6)61(81)38-50-27-29-51(30-28-50)45-93-72(87)80-57-42-62(48(5)37-54(57)67(84)77-46-75(31-32-75)44-60(77)70(80)95-97(16,17)74(10,11)12)89-35-23-20-24-36-90-64-43-58-55(40-63(64)88-13)68(85)78-56-26-22-21-25-52(56)39-59(78)69(79(58)71(86)92-34-19-2)94-96(14,15)73(7,8)9;1-31(2)48(55)49(62)57-33(4)44(61)22-34-13-15-35(16-14-34)29-70-53(66)60-42-26-45(32(3)21-39(42)50(63)58-30-54(17-18-54)27-43(58)52(60)65)68-19-9-6-10-20-69-47-25-40-38(24-46(47)67-5)51(64)59-37(28-56-40)23-36-11-7-8-12-41(36)59;1-8-17-39-31(37)35-26-21-28(38-18-13-9-12-16-33)22(2)19-24(26)29(36)34-25-15-11-10-14-23(25)20-27(34)30(35)40-41(6,7)32(3,4)5;1-8-13-33-26(32)29-21-16-23(30)17(2)14-19(21)24(31)28-20-12-10-9-11-18(20)15-22(28)25(29)34-35(6,7)27(3,4)5/h7-12,15-24,35,39-41,43,48,50,57,60,67,77,95H,6,13-14,27-34,36-38,42,44-47H2,1-5H3,(H,81,90)(H,82,92);18-19,21-22,25-30,37,40,42-43,47,49,53,59-60,69-70H,1-2,20,23-24,31-36,38-39,41,44-46H2,3-17H3,(H,76,83);7-8,11-16,21,24-26,28,31,33,37,43,48,52,65H,6,9-10,17-20,22-23,27,29-30,55H2,1-5H3,(H,57,62);8,10-11,14-15,19,21,27,30H,1,9,12-13,16-18,20H2,2-7H3;8-12,14,16,22,25,30H,1,13,15H2,2-7H3/t50-,57-,60-,67-,77?;49-,53-,59-,60-,69?,70?;33-,37-,43-,48-,52?;27-,30?;22-,25?/m00000/s1
• InChIKey: PMEAMONOFRBJIN-UDTXGGJCSA-N
• XLogP: 45.38
• TPSA: 828.73 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 52
• Rotatable Bonds: 85
• Heavy Atoms: 343
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	4816.87
LogP ≤ 5	45.38
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	52

Frequently Asked Questions

What is the IUPAC name of [4-[(3S)-3-[[(2S)-2-amino-3-methylbutanoyl]amino]-2-oxobutyl]phenyl]methyl (6aS)-3-[5-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxy]pentoxy]-6-hydroxy-2-methyl-11-oxospiro[6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-5-carboxylate;[4-[(3S)-3-[[(2S)-5-[[7-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4,7-dioxoheptanoyl]amino]-4-oxo-2-propan-2-ylpentanoyl]amino]-2-oxobutyl]phenyl]methyl (6aS)-3-[5-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxy]pentoxy]-6-hydroxy-2-methyl-11-oxospiro[6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-5-carboxylate;prop-2-enyl (12aS)-9-[5-[(6aS)-6-[tert-butyl(dimethyl)silyl]oxy-2-methyl-11-oxo-5-[[4-[(3S)-2-oxo-3-[[(2S)-4-oxo-2-propan-2-yl-4-prop-2-enoxybutanoyl]amino]butyl]phenyl]methoxycarbonyl]spiro[6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-3-yl]oxypentoxy]-12-[tert-butyl(dimethyl)silyl]oxy-8-methoxy-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepine-11-carboxylate;prop-2-enyl (12aS)-9-(5-bromopentoxy)-12-[tert-butyl(dimethyl)silyl]oxy-8-methyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepine-11-carboxylate;prop-2-enyl (12aS)-12-[tert-butyl(dimethyl)silyl]oxy-9-hydroxy-8-methyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepine-11-carboxylate?

The IUPAC name of [4-[(3S)-3-[[(2S)-2-amino-3-methylbutanoyl]amino]-2-oxobutyl]phenyl]methyl (6aS)-3-[5-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxy]pentoxy]-6-hydroxy-2-methyl-11-oxospiro[6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-5-carboxylate;[4-[(3S)-3-[[(2S)-5-[[7-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4,7-dioxoheptanoyl]amino]-4-oxo-2-propan-2-ylpentanoyl]amino]-2-oxobutyl]phenyl]methyl (6aS)-3-[5-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxy]pentoxy]-6-hydroxy-2-methyl-11-oxospiro[6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-5-carboxylate;prop-2-enyl (12aS)-9-[5-[(6aS)-6-[tert-butyl(dimethyl)silyl]oxy-2-methyl-11-oxo-5-[[4-[(3S)-2-oxo-3-[[(2S)-4-oxo-2-propan-2-yl-4-prop-2-enoxybutanoyl]amino]butyl]phenyl]methoxycarbonyl]spiro[6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-3-yl]oxypentoxy]-12-[tert-butyl(dimethyl)silyl]oxy-8-methoxy-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepine-11-carboxylate;prop-2-enyl (12aS)-9-(5-bromopentoxy)-12-[tert-butyl(dimethyl)silyl]oxy-8-methyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepine-11-carboxylate;prop-2-enyl (12aS)-12-[tert-butyl(dimethyl)silyl]oxy-9-hydroxy-8-methyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepine-11-carboxylate (CID 165049786) is [4-[(3S)-3-[[(2S)-2-amino-3-methylbutanoyl]amino]-2-oxobutyl]phenyl]methyl (6aS)-3-[5-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxy]pentoxy]-6-hydroxy-2-methyl-11-oxospiro[6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-5-carboxylate;[4-[(3S)-3-[[(2S)-5-[[7-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4,7-dioxoheptanoyl]amino]-4-oxo-2-propan-2-ylpentanoyl]amino]-2-oxobutyl]phenyl]methyl (6aS)-3-[5-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxy]pentoxy]-6-hydroxy-2-methyl-11-oxospiro[6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-5-carboxylate;prop-2-enyl (12aS)-9-[5-[(6aS)-6-[tert-butyl(dimethyl)silyl]oxy-2-methyl-11-oxo-5-[[4-[(3S)-2-oxo-3-[[(2S)-4-oxo-2-propan-2-yl-4-prop-2-enoxybutanoyl]amino]butyl]phenyl]methoxycarbonyl]spiro[6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-3-yl]oxypentoxy]-12-[tert-butyl(dimethyl)silyl]oxy-8-methoxy-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepine-11-carboxylate;prop-2-enyl (12aS)-9-(5-bromopentoxy)-12-[tert-butyl(dimethyl)silyl]oxy-8-methyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepine-11-carboxylate;prop-2-enyl (12aS)-12-[tert-butyl(dimethyl)silyl]oxy-9-hydroxy-8-methyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepine-11-carboxylate.

What is the SMILES notation for [4-[(3S)-3-[[(2S)-2-amino-3-methylbutanoyl]amino]-2-oxobutyl]phenyl]methyl (6aS)-3-[5-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxy]pentoxy]-6-hydroxy-2-methyl-11-oxospiro[6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-5-carboxylate;[4-[(3S)-3-[[(2S)-5-[[7-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4,7-dioxoheptanoyl]amino]-4-oxo-2-propan-2-ylpentanoyl]amino]-2-oxobutyl]phenyl]methyl (6aS)-3-[5-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxy]pentoxy]-6-hydroxy-2-methyl-11-oxospiro[6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-5-carboxylate;prop-2-enyl (12aS)-9-[5-[(6aS)-6-[tert-butyl(dimethyl)silyl]oxy-2-methyl-11-oxo-5-[[4-[(3S)-2-oxo-3-[[(2S)-4-oxo-2-propan-2-yl-4-prop-2-enoxybutanoyl]amino]butyl]phenyl]methoxycarbonyl]spiro[6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-3-yl]oxypentoxy]-12-[tert-butyl(dimethyl)silyl]oxy-8-methoxy-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepine-11-carboxylate;prop-2-enyl (12aS)-9-(5-bromopentoxy)-12-[tert-butyl(dimethyl)silyl]oxy-8-methyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepine-11-carboxylate;prop-2-enyl (12aS)-12-[tert-butyl(dimethyl)silyl]oxy-9-hydroxy-8-methyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepine-11-carboxylate?

The canonical SMILES for [4-[(3S)-3-[[(2S)-2-amino-3-methylbutanoyl]amino]-2-oxobutyl]phenyl]methyl (6aS)-3-[5-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxy]pentoxy]-6-hydroxy-2-methyl-11-oxospiro[6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-5-carboxylate;[4-[(3S)-3-[[(2S)-5-[[7-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4,7-dioxoheptanoyl]amino]-4-oxo-2-propan-2-ylpentanoyl]amino]-2-oxobutyl]phenyl]methyl (6aS)-3-[5-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxy]pentoxy]-6-hydroxy-2-methyl-11-oxospiro[6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-5-carboxylate;prop-2-enyl (12aS)-9-[5-[(6aS)-6-[tert-butyl(dimethyl)silyl]oxy-2-methyl-11-oxo-5-[[4-[(3S)-2-oxo-3-[[(2S)-4-oxo-2-propan-2-yl-4-prop-2-enoxybutanoyl]amino]butyl]phenyl]methoxycarbonyl]spiro[6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-3-yl]oxypentoxy]-12-[tert-butyl(dimethyl)silyl]oxy-8-methoxy-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepine-11-carboxylate;prop-2-enyl (12aS)-9-(5-bromopentoxy)-12-[tert-butyl(dimethyl)silyl]oxy-8-methyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepine-11-carboxylate;prop-2-enyl (12aS)-12-[tert-butyl(dimethyl)silyl]oxy-9-hydroxy-8-methyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepine-11-carboxylate is C=CCOC(=O)C[C@H](C(=O)N[C@@H](C)C(=O)Cc1ccc(COC(=O)N2c3cc(OCCCCCOc4cc5c(cc4OC)C(=O)N4c6ccccc6C[C@H]4C(O[Si](C)(C)C(C)(C)C)N5C(=O)OCC=C)c(C)cc3C(=O)N3CC4(CC4)C[C@H]3C2O[Si](C)(C)C(C)(C)C)cc1)C(C)C.C=CCOC(=O)N1c2cc(O)c(C)cc2C(=O)N2c3ccccc3C[C@H]2C1O[Si](C)(C)C(C)(C)C.C=CCOC(=O)N1c2cc(OCCCCCBr)c(C)cc2C(=O)N2c3ccccc3C[C@H]2C1O[Si](C)(C)C(C)(C)C.COc1cc2c(cc1OCCCCCOc1cc3c(cc1C)C(=O)N1CC4(CC4)C[C@H]1C(O)N3C(=O)OCc1ccc(CC(=O)[C@H](C)NC(=O)[C@@H](CC(=O)CNC(=O)CCC(=O)CCC(=O)N3Cc4ccccc4C#Cc4ccccc43)C(C)C)cc1)N=C[C@@H]1Cc3ccccc3N1C2=O.COc1cc2c(cc1OCCCCCOc1cc3c(cc1C)C(=O)N1CC4(CC4)C[C@H]1C(O)N3C(=O)OCc1ccc(CC(=O)[C@H](C)NC(=O)[C@@H](N)C(C)C)cc1)N=C[C@@H]1Cc3ccccc3N1C2=O.

What is the InChIKey of [4-[(3S)-3-[[(2S)-2-amino-3-methylbutanoyl]amino]-2-oxobutyl]phenyl]methyl (6aS)-3-[5-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxy]pentoxy]-6-hydroxy-2-methyl-11-oxospiro[6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-5-carboxylate;[4-[(3S)-3-[[(2S)-5-[[7-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4,7-dioxoheptanoyl]amino]-4-oxo-2-propan-2-ylpentanoyl]amino]-2-oxobutyl]phenyl]methyl (6aS)-3-[5-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxy]pentoxy]-6-hydroxy-2-methyl-11-oxospiro[6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-5-carboxylate;prop-2-enyl (12aS)-9-[5-[(6aS)-6-[tert-butyl(dimethyl)silyl]oxy-2-methyl-11-oxo-5-[[4-[(3S)-2-oxo-3-[[(2S)-4-oxo-2-propan-2-yl-4-prop-2-enoxybutanoyl]amino]butyl]phenyl]methoxycarbonyl]spiro[6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-3-yl]oxypentoxy]-12-[tert-butyl(dimethyl)silyl]oxy-8-methoxy-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepine-11-carboxylate;prop-2-enyl (12aS)-9-(5-bromopentoxy)-12-[tert-butyl(dimethyl)silyl]oxy-8-methyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepine-11-carboxylate;prop-2-enyl (12aS)-12-[tert-butyl(dimethyl)silyl]oxy-9-hydroxy-8-methyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepine-11-carboxylate?

The InChIKey is PMEAMONOFRBJIN-UDTXGGJCSA-N. The full InChI is InChI=1S/C79H83N7O14.C75H101N5O15Si2.C54H62N6O10.C32H43BrN2O5Si.C27H34N2O5Si/c1-48(2)60(38-59(88)44-81-72(90)29-27-58(87)28-30-73(91)83-45-56-18-8-7-15-53(56)25-26-54-16-9-11-19-64(54)83)74(92)82-50(4)68(89)36-51-21-23-52(24-22-51)46-100-78(96)86-66-41-69(49(3)35-62(66)75(93)84-47-79(31-32-79)42-67(84)77(86)95)98-33-13-6-14-34-99-71-40-63-61(39-70(71)97-5)76(94)85-57(43-80-63)37-55-17-10-12-20-65(55)85;1-18-33-91-65(82)41-53(47(3)4)66(83)76-49(6)61(81)38-50-27-29-51(30-28-50)45-93-72(87)80-57-42-62(48(5)37-54(57)67(84)77-46-75(31-32-75)44-60(77)70(80)95-97(16,17)74(10,11)12)89-35-23-20-24-36-90-64-43-58-55(40-63(64)88-13)68(85)78-56-26-22-21-25-52(56)39-59(78)69(79(58)71(86)92-34-19-2)94-96(14,15)73(7,8)9;1-31(2)48(55)49(62)57-33(4)44(61)22-34-13-15-35(16-14-34)29-70-53(66)60-42-26-45(32(3)21-39(42)50(63)58-30-54(17-18-54)27-43(58)52(60)65)68-19-9-6-10-20-69-47-25-40-38(24-46(47)67-5)51(64)59-37(28-56-40)23-36-11-7-8-12-41(36)59;1-8-17-39-31(37)35-26-21-28(38-18-13-9-12-16-33)22(2)19-24(26)29(36)34-25-15-11-10-14-23(25)20-27(34)30(35)40-41(6,7)32(3,4)5;1-8-13-33-26(32)29-21-16-23(30)17(2)14-19(21)24(31)28-20-12-10-9-11-18(20)15-22(28)25(29)34-35(6,7)27(3,4)5/h7-12,15-24,35,39-41,43,48,50,57,60,67,77,95H,6,13-14,27-34,36-38,42,44-47H2,1-5H3,(H,81,90)(H,82,92);18-19,21-22,25-30,37,40,42-43,47,49,53,59-60,69-70H,1-2,20,23-24,31-36,38-39,41,44-46H2,3-17H3,(H,76,83);7-8,11-16,21,24-26,28,31,33,37,43,48,52,65H,6,9-10,17-20,22-23,27,29-30,55H2,1-5H3,(H,57,62);8,10-11,14-15,19,21,27,30H,1,9,12-13,16-18,20H2,2-7H3;8-12,14,16,22,25,30H,1,13,15H2,2-7H3/t50-,57-,60-,67-,77?;49-,53-,59-,60-,69?,70?;33-,37-,43-,48-,52?;27-,30?;22-,25?/m00000/s1.

What are the key properties of [4-[(3S)-3-[[(2S)-2-amino-3-methylbutanoyl]amino]-2-oxobutyl]phenyl]methyl (6aS)-3-[5-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxy]pentoxy]-6-hydroxy-2-methyl-11-oxospiro[6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-5-carboxylate;[4-[(3S)-3-[[(2S)-5-[[7-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4,7-dioxoheptanoyl]amino]-4-oxo-2-propan-2-ylpentanoyl]amino]-2-oxobutyl]phenyl]methyl (6aS)-3-[5-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxy]pentoxy]-6-hydroxy-2-methyl-11-oxospiro[6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-5-carboxylate;prop-2-enyl (12aS)-9-[5-[(6aS)-6-[tert-butyl(dimethyl)silyl]oxy-2-methyl-11-oxo-5-[[4-[(3S)-2-oxo-3-[[(2S)-4-oxo-2-propan-2-yl-4-prop-2-enoxybutanoyl]amino]butyl]phenyl]methoxycarbonyl]spiro[6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-3-yl]oxypentoxy]-12-[tert-butyl(dimethyl)silyl]oxy-8-methoxy-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepine-11-carboxylate;prop-2-enyl (12aS)-9-(5-bromopentoxy)-12-[tert-butyl(dimethyl)silyl]oxy-8-methyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepine-11-carboxylate;prop-2-enyl (12aS)-12-[tert-butyl(dimethyl)silyl]oxy-9-hydroxy-8-methyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepine-11-carboxylate?

[4-[(3S)-3-[[(2S)-2-amino-3-methylbutanoyl]amino]-2-oxobutyl]phenyl]methyl (6aS)-3-[5-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxy]pentoxy]-6-hydroxy-2-methyl-11-oxospiro[6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-5-carboxylate;[4-[(3S)-3-[[(2S)-5-[[7-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4,7-dioxoheptanoyl]amino]-4-oxo-2-propan-2-ylpentanoyl]amino]-2-oxobutyl]phenyl]methyl (6aS)-3-[5-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxy]pentoxy]-6-hydroxy-2-methyl-11-oxospiro[6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-5-carboxylate;prop-2-enyl (12aS)-9-[5-[(6aS)-6-[tert-butyl(dimethyl)silyl]oxy-2-methyl-11-oxo-5-[[4-[(3S)-2-oxo-3-[[(2S)-4-oxo-2-propan-2-yl-4-prop-2-enoxybutanoyl]amino]butyl]phenyl]methoxycarbonyl]spiro[6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-3-yl]oxypentoxy]-12-[tert-butyl(dimethyl)silyl]oxy-8-methoxy-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepine-11-carboxylate;prop-2-enyl (12aS)-9-(5-bromopentoxy)-12-[tert-butyl(dimethyl)silyl]oxy-8-methyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepine-11-carboxylate;prop-2-enyl (12aS)-12-[tert-butyl(dimethyl)silyl]oxy-9-hydroxy-8-methyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepine-11-carboxylate has a molecular weight of 4816.87 g/mol, XLogP of 45.38, 85 rotatable bonds, 8 hydrogen bond donors, and 52 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(3S)-3-[[(2S)-2-amino-3-methylbutanoyl]amino]-2-oxobutyl]phenyl]methyl (6aS)-3-[5-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxy]pentoxy]-6-hydroxy-2-methyl-11-oxospiro[6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-5-carboxylate;[4-[(3S)-3-[[(2S)-5-[[7-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4,7-dioxoheptanoyl]amino]-4-oxo-2-propan-2-ylpentanoyl]amino]-2-oxobutyl]phenyl]methyl (6aS)-3-[5-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxy]pentoxy]-6-hydroxy-2-methyl-11-oxospiro[6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-5-carboxylate;prop-2-enyl (12aS)-9-[5-[(6aS)-6-[tert-butyl(dimethyl)silyl]oxy-2-methyl-11-oxo-5-[[4-[(3S)-2-oxo-3-[[(2S)-4-oxo-2-propan-2-yl-4-prop-2-enoxybutanoyl]amino]butyl]phenyl]methoxycarbonyl]spiro[6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-3-yl]oxypentoxy]-12-[tert-butyl(dimethyl)silyl]oxy-8-methoxy-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepine-11-carboxylate;prop-2-enyl (12aS)-9-(5-bromopentoxy)-12-[tert-butyl(dimethyl)silyl]oxy-8-methyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepine-11-carboxylate;prop-2-enyl (12aS)-12-[tert-butyl(dimethyl)silyl]oxy-9-hydroxy-8-methyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepine-11-carboxylate is sourced from PubChem (CID 165049786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).