[4-[(3S)-3-[[(2S)-2-amino-3-methylbutanoyl]amino]-2-oxobutyl]phenyl]methyl (6aS)-3-[3-[[(6aR)-2-methoxy-8-(4-methylphenyl)-11-oxo-5,6,6a,7-tetrahydropyrrolo[1,2-b][2]benzazepin-3-yl]oxy]propoxy]-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-[3-[[(6aR)-2-methoxy-8-(4-methylphenyl)-11-oxo-5,6,6a,7-tetrahydropyrrolo[1,2-b][2]benzazepin-3-yl]oxy]propoxy]-6-hydroxy-2-methyl-11-oxospiro[6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-5-carboxylate;[4-[(3S)-2-oxo-3-[[(2S)-4-oxo-2-propan-2-yl-4-prop-2-enoxybutanoyl]amino]butyl]phenyl]methyl (6aS)-3-[3-[[(6aS)-2-methoxy-8-(4-methylphenyl)-11-oxo-5-prop-2-enoxycarbonyl-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-6-hydroxy-2-methyl-11-oxospiro[6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-5-carboxylate

C201H224N16O38 — CID 164976652

About [4-[(3S)-3-[[(2S)-2-amino-3-methylbutanoyl]amino]-2-oxobutyl]phenyl]methyl (6aS)-3-[3-[[(6aR)-2-methoxy-8-(4-methylphenyl)-11-oxo-5,6,6a,7-tetrahydropyrrolo[1,2-b][2]benzazepin-3-yl]oxy]propoxy]-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-[3-[[(6aR)-2-methoxy-8-(4-methylphenyl)-11-oxo-5,6,6a,7-tetrahydropyrrolo[1,2-b][2]benzazepin-3-yl]oxy]propoxy]-6-hydroxy-2-methyl-11-oxospiro[6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-5-carboxylate;[4-[(3S)-2-oxo-3-[[(2S)-4-oxo-2-propan-2-yl-4-prop-2-enoxybutanoyl]amino]butyl]phenyl]methyl (6aS)-3-[3-[[(6aS)-2-methoxy-8-(4-methylphenyl)-11-oxo-5-prop-2-enoxycarbonyl-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-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)-2-amino-3-methylbutanoyl]amino]-2-oxobutyl]phenyl]methyl (6aS)-3-[3-[[(6aR)-2-methoxy-8-(4-methylphenyl)-11-oxo-5,6,6a,7-tetrahydropyrrolo[1,2-b][2]benzazepin-3-yl]oxy]propoxy]-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-[3-[[(6aR)-2-methoxy-8-(4-methylphenyl)-11-oxo-5,6,6a,7-tetrahydropyrrolo[1,2-b][2]benzazepin-3-yl]oxy]propoxy]-6-hydroxy-2-methyl-11-oxospiro[6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-5-carboxylate;[4-[(3S)-2-oxo-3-[[(2S)-4-oxo-2-propan-2-yl-4-prop-2-enoxybutanoyl]amino]butyl]phenyl]methyl (6aS)-3-[3-[[(6aS)-2-methoxy-8-(4-methylphenyl)-11-oxo-5-prop-2-enoxycarbonyl-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-6-hydroxy-2-methyl-11-oxospiro[6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-5-carboxylate (PubChem CID 164976652) has the molecular formula C201H224N16O38 and a molecular weight of 3472.08 g/mol. Its IUPAC name is [4-[(3S)-3-[[(2S)-2-amino-3-methylbutanoyl]amino]-2-oxobutyl]phenyl]methyl (6aS)-3-[3-[[(6aR)-2-methoxy-8-(4-methylphenyl)-11-oxo-5,6,6a,7-tetrahydropyrrolo[1,2-b][2]benzazepin-3-yl]oxy]propoxy]-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-[3-[[(6aR)-2-methoxy-8-(4-methylphenyl)-11-oxo-5,6,6a,7-tetrahydropyrrolo[1,2-b][2]benzazepin-3-yl]oxy]propoxy]-6-hydroxy-2-methyl-11-oxospiro[6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-5-carboxylate;[4-[(3S)-2-oxo-3-[[(2S)-4-oxo-2-propan-2-yl-4-prop-2-enoxybutanoyl]amino]butyl]phenyl]methyl (6aS)-3-[3-[[(6aS)-2-methoxy-8-(4-methylphenyl)-11-oxo-5-prop-2-enoxycarbonyl-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-6-hydroxy-2-methyl-11-oxospiro[6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-5-carboxylate.

Molecular Properties

• Compound Name: [4-[(3S)-3-[[(2S)-2-amino-3-methylbutanoyl]amino]-2-oxobutyl]phenyl]methyl (6aS)-3-[3-[[(6aR)-2-methoxy-8-(4-methylphenyl)-11-oxo-5,6,6a,7-tetrahydropyrrolo[1,2-b][2]benzazepin-3-yl]oxy]propoxy]-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-[3-[[(6aR)-2-methoxy-8-(4-methylphenyl)-11-oxo-5,6,6a,7-tetrahydropyrrolo[1,2-b][2]benzazepin-3-yl]oxy]propoxy]-6-hydroxy-2-methyl-11-oxospiro[6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-5-carboxylate;[4-[(3S)-2-oxo-3-[[(2S)-4-oxo-2-propan-2-yl-4-prop-2-enoxybutanoyl]amino]butyl]phenyl]methyl (6aS)-3-[3-[[(6aS)-2-methoxy-8-(4-methylphenyl)-11-oxo-5-prop-2-enoxycarbonyl-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-6-hydroxy-2-methyl-11-oxospiro[6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-5-carboxylate
• PubChem CID: 164976652
• Molecular Formula: C201H224N16O38
• Molecular Weight: 3472.08 g/mol
• Exact Mass: 3469.61
• IUPAC Name: [4-[(3S)-3-[[(2S)-2-amino-3-methylbutanoyl]amino]-2-oxobutyl]phenyl]methyl (6aS)-3-[3-[[(6aR)-2-methoxy-8-(4-methylphenyl)-11-oxo-5,6,6a,7-tetrahydropyrrolo[1,2-b][2]benzazepin-3-yl]oxy]propoxy]-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-[3-[[(6aR)-2-methoxy-8-(4-methylphenyl)-11-oxo-5,6,6a,7-tetrahydropyrrolo[1,2-b][2]benzazepin-3-yl]oxy]propoxy]-6-hydroxy-2-methyl-11-oxospiro[6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-5-carboxylate;[4-[(3S)-2-oxo-3-[[(2S)-4-oxo-2-propan-2-yl-4-prop-2-enoxybutanoyl]amino]butyl]phenyl]methyl (6aS)-3-[3-[[(6aS)-2-methoxy-8-(4-methylphenyl)-11-oxo-5-prop-2-enoxycarbonyl-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-6-hydroxy-2-methyl-11-oxospiro[6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-5-carboxylate
• SMILES: C=CCOC(=O)C[C@H](C(=O)N[C@@H](C)C(=O)Cc1ccc(COC(=O)N2c3cc(OCCCOc4cc5c(cc4OC)C(=O)N4C=C(c6ccc(C)cc6)C[C@H]4CN5C(=O)OCC=C)c(C)cc3C(=O)N3CC4(CC4)C[C@H]3C2O)cc1)C(C)C.COc1cc2c(cc1OCCCOc1cc3c(cc1C)C(=O)N1CC4(CC4)C[C@H]1C(O)N3C(=O)OCc1ccc(CC(=O)[C@H](C)NC(=O)C(CC(=O)CNC(=O)CCC(=O)CCC(=O)N3Cc4ccccc4C#Cc4ccccc43)C(C)C)cc1)CC[C@@H]1CC(c3ccc(C)cc3)=CN1C2=O.COc1cc2c(cc1OCCCOc1cc3c(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)CC[C@@H]1CC(c3ccc(C)cc3)=CN1C2=O
• InChI: InChI=1S/C81H86N6O14.C64H73N5O14.C56H65N5O10/c1-49(2)64(40-63(89)44-82-74(91)30-28-62(88)29-31-75(92)85-45-59-14-8-7-12-55(59)24-25-57-13-9-10-15-67(57)85)76(93)83-52(5)70(90)37-53-18-20-54(21-19-53)47-101-80(97)87-68-42-71(51(4)36-66(68)78(95)86-48-81(32-33-81)43-69(86)79(87)96)99-34-11-35-100-73-39-58-26-27-61-38-60(56-22-16-50(3)17-23-56)46-84(61)77(94)65(58)41-72(73)98-6;1-9-22-81-57(71)30-47(38(3)4)58(72)65-41(7)53(70)27-42-14-16-43(17-15-42)36-83-63(77)69-51-32-54(40(6)26-48(51)60(74)68-37-64(20-21-64)33-52(68)61(69)75)79-24-11-25-80-56-31-50-49(29-55(56)78-8)59(73)66-34-45(44-18-12-39(5)13-19-44)28-46(66)35-67(50)62(76)82-23-10-2;1-32(2)50(57)51(63)58-35(5)46(62)23-36-10-12-37(13-11-36)30-71-55(67)61-44-27-47(34(4)22-43(44)53(65)60-31-56(18-19-56)28-45(60)54(61)66)69-20-7-21-70-49-25-39-16-17-41-24-40(38-14-8-33(3)9-15-38)29-59(41)52(64)42(39)26-48(49)68-6/h7-10,12-23,36,39,41-42,46,49,52,61,64,69,79,96H,11,26-35,37-38,40,43-45,47-48H2,1-6H3,(H,82,91)(H,83,93);9-10,12-19,26,29,31-32,34,38,41,46-47,52,61,75H,1-2,11,20-25,27-28,30,33,35-37H2,3-8H3,(H,65,72);8-15,22,25-27,29,32,35,41,45,50,54,66H,7,16-21,23-24,28,30-31,57H2,1-6H3,(H,58,63)/t52-,61+,64?,69-,79?;41-,46-,47-,52-,61?;35-,41+,45-,50-,54?/m000/s1
• InChIKey: DWOHJQMUGBWQNP-QOYPQTCHSA-N
• XLogP: 27.34
• TPSA: 658.16 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 39
• Rotatable Bonds: 64
• Heavy Atoms: 255
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3472.08
LogP ≤ 5	27.34
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	39

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[(3S)-3-[[(2S)-2-amino-3-methylbutanoyl]amino]-2-oxobutyl]phenyl]methyl (6aS)-3-[3-[[(6aR)-2-methoxy-8-(4-methylphenyl)-11-oxo-5,6,6a,7-tetrahydropyrrolo[1,2-b][2]benzazepin-3-yl]oxy]propoxy]-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-[3-[[(6aR)-2-methoxy-8-(4-methylphenyl)-11-oxo-5,6,6a,7-tetrahydropyrrolo[1,2-b][2]benzazepin-3-yl]oxy]propoxy]-6-hydroxy-2-methyl-11-oxospiro[6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-5-carboxylate;[4-[(3S)-2-oxo-3-[[(2S)-4-oxo-2-propan-2-yl-4-prop-2-enoxybutanoyl]amino]butyl]phenyl]methyl (6aS)-3-[3-[[(6aS)-2-methoxy-8-(4-methylphenyl)-11-oxo-5-prop-2-enoxycarbonyl-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-6-hydroxy-2-methyl-11-oxospiro[6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-5-carboxylate?

The IUPAC name of [4-[(3S)-3-[[(2S)-2-amino-3-methylbutanoyl]amino]-2-oxobutyl]phenyl]methyl (6aS)-3-[3-[[(6aR)-2-methoxy-8-(4-methylphenyl)-11-oxo-5,6,6a,7-tetrahydropyrrolo[1,2-b][2]benzazepin-3-yl]oxy]propoxy]-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-[3-[[(6aR)-2-methoxy-8-(4-methylphenyl)-11-oxo-5,6,6a,7-tetrahydropyrrolo[1,2-b][2]benzazepin-3-yl]oxy]propoxy]-6-hydroxy-2-methyl-11-oxospiro[6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-5-carboxylate;[4-[(3S)-2-oxo-3-[[(2S)-4-oxo-2-propan-2-yl-4-prop-2-enoxybutanoyl]amino]butyl]phenyl]methyl (6aS)-3-[3-[[(6aS)-2-methoxy-8-(4-methylphenyl)-11-oxo-5-prop-2-enoxycarbonyl-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-6-hydroxy-2-methyl-11-oxospiro[6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-5-carboxylate (CID 164976652) is [4-[(3S)-3-[[(2S)-2-amino-3-methylbutanoyl]amino]-2-oxobutyl]phenyl]methyl (6aS)-3-[3-[[(6aR)-2-methoxy-8-(4-methylphenyl)-11-oxo-5,6,6a,7-tetrahydropyrrolo[1,2-b][2]benzazepin-3-yl]oxy]propoxy]-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-[3-[[(6aR)-2-methoxy-8-(4-methylphenyl)-11-oxo-5,6,6a,7-tetrahydropyrrolo[1,2-b][2]benzazepin-3-yl]oxy]propoxy]-6-hydroxy-2-methyl-11-oxospiro[6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-5-carboxylate;[4-[(3S)-2-oxo-3-[[(2S)-4-oxo-2-propan-2-yl-4-prop-2-enoxybutanoyl]amino]butyl]phenyl]methyl (6aS)-3-[3-[[(6aS)-2-methoxy-8-(4-methylphenyl)-11-oxo-5-prop-2-enoxycarbonyl-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-6-hydroxy-2-methyl-11-oxospiro[6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-5-carboxylate.

What is the SMILES notation for [4-[(3S)-3-[[(2S)-2-amino-3-methylbutanoyl]amino]-2-oxobutyl]phenyl]methyl (6aS)-3-[3-[[(6aR)-2-methoxy-8-(4-methylphenyl)-11-oxo-5,6,6a,7-tetrahydropyrrolo[1,2-b][2]benzazepin-3-yl]oxy]propoxy]-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-[3-[[(6aR)-2-methoxy-8-(4-methylphenyl)-11-oxo-5,6,6a,7-tetrahydropyrrolo[1,2-b][2]benzazepin-3-yl]oxy]propoxy]-6-hydroxy-2-methyl-11-oxospiro[6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-5-carboxylate;[4-[(3S)-2-oxo-3-[[(2S)-4-oxo-2-propan-2-yl-4-prop-2-enoxybutanoyl]amino]butyl]phenyl]methyl (6aS)-3-[3-[[(6aS)-2-methoxy-8-(4-methylphenyl)-11-oxo-5-prop-2-enoxycarbonyl-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-6-hydroxy-2-methyl-11-oxospiro[6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-5-carboxylate?

The canonical SMILES for [4-[(3S)-3-[[(2S)-2-amino-3-methylbutanoyl]amino]-2-oxobutyl]phenyl]methyl (6aS)-3-[3-[[(6aR)-2-methoxy-8-(4-methylphenyl)-11-oxo-5,6,6a,7-tetrahydropyrrolo[1,2-b][2]benzazepin-3-yl]oxy]propoxy]-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-[3-[[(6aR)-2-methoxy-8-(4-methylphenyl)-11-oxo-5,6,6a,7-tetrahydropyrrolo[1,2-b][2]benzazepin-3-yl]oxy]propoxy]-6-hydroxy-2-methyl-11-oxospiro[6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-5-carboxylate;[4-[(3S)-2-oxo-3-[[(2S)-4-oxo-2-propan-2-yl-4-prop-2-enoxybutanoyl]amino]butyl]phenyl]methyl (6aS)-3-[3-[[(6aS)-2-methoxy-8-(4-methylphenyl)-11-oxo-5-prop-2-enoxycarbonyl-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-6-hydroxy-2-methyl-11-oxospiro[6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-5-carboxylate is C=CCOC(=O)C[C@H](C(=O)N[C@@H](C)C(=O)Cc1ccc(COC(=O)N2c3cc(OCCCOc4cc5c(cc4OC)C(=O)N4C=C(c6ccc(C)cc6)C[C@H]4CN5C(=O)OCC=C)c(C)cc3C(=O)N3CC4(CC4)C[C@H]3C2O)cc1)C(C)C.COc1cc2c(cc1OCCCOc1cc3c(cc1C)C(=O)N1CC4(CC4)C[C@H]1C(O)N3C(=O)OCc1ccc(CC(=O)[C@H](C)NC(=O)C(CC(=O)CNC(=O)CCC(=O)CCC(=O)N3Cc4ccccc4C#Cc4ccccc43)C(C)C)cc1)CC[C@@H]1CC(c3ccc(C)cc3)=CN1C2=O.COc1cc2c(cc1OCCCOc1cc3c(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)CC[C@@H]1CC(c3ccc(C)cc3)=CN1C2=O.

What is the InChIKey of [4-[(3S)-3-[[(2S)-2-amino-3-methylbutanoyl]amino]-2-oxobutyl]phenyl]methyl (6aS)-3-[3-[[(6aR)-2-methoxy-8-(4-methylphenyl)-11-oxo-5,6,6a,7-tetrahydropyrrolo[1,2-b][2]benzazepin-3-yl]oxy]propoxy]-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-[3-[[(6aR)-2-methoxy-8-(4-methylphenyl)-11-oxo-5,6,6a,7-tetrahydropyrrolo[1,2-b][2]benzazepin-3-yl]oxy]propoxy]-6-hydroxy-2-methyl-11-oxospiro[6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-5-carboxylate;[4-[(3S)-2-oxo-3-[[(2S)-4-oxo-2-propan-2-yl-4-prop-2-enoxybutanoyl]amino]butyl]phenyl]methyl (6aS)-3-[3-[[(6aS)-2-methoxy-8-(4-methylphenyl)-11-oxo-5-prop-2-enoxycarbonyl-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-6-hydroxy-2-methyl-11-oxospiro[6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-5-carboxylate?

The InChIKey is DWOHJQMUGBWQNP-QOYPQTCHSA-N. The full InChI is InChI=1S/C81H86N6O14.C64H73N5O14.C56H65N5O10/c1-49(2)64(40-63(89)44-82-74(91)30-28-62(88)29-31-75(92)85-45-59-14-8-7-12-55(59)24-25-57-13-9-10-15-67(57)85)76(93)83-52(5)70(90)37-53-18-20-54(21-19-53)47-101-80(97)87-68-42-71(51(4)36-66(68)78(95)86-48-81(32-33-81)43-69(86)79(87)96)99-34-11-35-100-73-39-58-26-27-61-38-60(56-22-16-50(3)17-23-56)46-84(61)77(94)65(58)41-72(73)98-6;1-9-22-81-57(71)30-47(38(3)4)58(72)65-41(7)53(70)27-42-14-16-43(17-15-42)36-83-63(77)69-51-32-54(40(6)26-48(51)60(74)68-37-64(20-21-64)33-52(68)61(69)75)79-24-11-25-80-56-31-50-49(29-55(56)78-8)59(73)66-34-45(44-18-12-39(5)13-19-44)28-46(66)35-67(50)62(76)82-23-10-2;1-32(2)50(57)51(63)58-35(5)46(62)23-36-10-12-37(13-11-36)30-71-55(67)61-44-27-47(34(4)22-43(44)53(65)60-31-56(18-19-56)28-45(60)54(61)66)69-20-7-21-70-49-25-39-16-17-41-24-40(38-14-8-33(3)9-15-38)29-59(41)52(64)42(39)26-48(49)68-6/h7-10,12-23,36,39,41-42,46,49,52,61,64,69,79,96H,11,26-35,37-38,40,43-45,47-48H2,1-6H3,(H,82,91)(H,83,93);9-10,12-19,26,29,31-32,34,38,41,46-47,52,61,75H,1-2,11,20-25,27-28,30,33,35-37H2,3-8H3,(H,65,72);8-15,22,25-27,29,32,35,41,45,50,54,66H,7,16-21,23-24,28,30-31,57H2,1-6H3,(H,58,63)/t52-,61+,64?,69-,79?;41-,46-,47-,52-,61?;35-,41+,45-,50-,54?/m000/s1.

What are the key properties of [4-[(3S)-3-[[(2S)-2-amino-3-methylbutanoyl]amino]-2-oxobutyl]phenyl]methyl (6aS)-3-[3-[[(6aR)-2-methoxy-8-(4-methylphenyl)-11-oxo-5,6,6a,7-tetrahydropyrrolo[1,2-b][2]benzazepin-3-yl]oxy]propoxy]-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-[3-[[(6aR)-2-methoxy-8-(4-methylphenyl)-11-oxo-5,6,6a,7-tetrahydropyrrolo[1,2-b][2]benzazepin-3-yl]oxy]propoxy]-6-hydroxy-2-methyl-11-oxospiro[6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-5-carboxylate;[4-[(3S)-2-oxo-3-[[(2S)-4-oxo-2-propan-2-yl-4-prop-2-enoxybutanoyl]amino]butyl]phenyl]methyl (6aS)-3-[3-[[(6aS)-2-methoxy-8-(4-methylphenyl)-11-oxo-5-prop-2-enoxycarbonyl-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-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)-2-amino-3-methylbutanoyl]amino]-2-oxobutyl]phenyl]methyl (6aS)-3-[3-[[(6aR)-2-methoxy-8-(4-methylphenyl)-11-oxo-5,6,6a,7-tetrahydropyrrolo[1,2-b][2]benzazepin-3-yl]oxy]propoxy]-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-[3-[[(6aR)-2-methoxy-8-(4-methylphenyl)-11-oxo-5,6,6a,7-tetrahydropyrrolo[1,2-b][2]benzazepin-3-yl]oxy]propoxy]-6-hydroxy-2-methyl-11-oxospiro[6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-5-carboxylate;[4-[(3S)-2-oxo-3-[[(2S)-4-oxo-2-propan-2-yl-4-prop-2-enoxybutanoyl]amino]butyl]phenyl]methyl (6aS)-3-[3-[[(6aS)-2-methoxy-8-(4-methylphenyl)-11-oxo-5-prop-2-enoxycarbonyl-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-6-hydroxy-2-methyl-11-oxospiro[6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-5-carboxylate has a molecular weight of 3472.08 g/mol, XLogP of 27.34, 64 rotatable bonds, 8 hydrogen bond donors, and 39 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-[3-[[(6aR)-2-methoxy-8-(4-methylphenyl)-11-oxo-5,6,6a,7-tetrahydropyrrolo[1,2-b][2]benzazepin-3-yl]oxy]propoxy]-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-[3-[[(6aR)-2-methoxy-8-(4-methylphenyl)-11-oxo-5,6,6a,7-tetrahydropyrrolo[1,2-b][2]benzazepin-3-yl]oxy]propoxy]-6-hydroxy-2-methyl-11-oxospiro[6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-5-carboxylate;[4-[(3S)-2-oxo-3-[[(2S)-4-oxo-2-propan-2-yl-4-prop-2-enoxybutanoyl]amino]butyl]phenyl]methyl (6aS)-3-[3-[[(6aS)-2-methoxy-8-(4-methylphenyl)-11-oxo-5-prop-2-enoxycarbonyl-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-6-hydroxy-2-methyl-11-oxospiro[6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-5-carboxylate is sourced from PubChem (CID 164976652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).