[4-[(3S)-3-[[(2S)-5-[[7-[3-[3-[13-[7-[[(4S)-4-[[(2S)-4-[4-[[(6S,6aS)-3-[5-[[(6aR)-2-methoxy-8-(4-methoxyphenyl)-11-oxo-5,6,6a,7-tetrahydropyrrolo[1,2-b][2]benzazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-11-oxospiro[6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-5-carbonyl]oxymethyl]phenyl]-3-oxobutan-2-yl]carbamoyl]-5-methyl-2-oxohexyl]amino]-4,7-dioxoheptanoyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-3-yl]propyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl]-4,7-dioxoheptanoyl]amino]-4-oxo-2-propan-2-ylpentanoyl]amino]-2-oxobutyl]phenyl]methyl (6S,6aS)-3-[5-[[(6aR)-2-methoxy-8-(4-methoxyphenyl)-11-oxo-5,6,6a,7-tetrahydropyrrolo[1,2-b][2]benzazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-11-oxospiro[6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-5-carboxylate

C169H186N18O32 — CID 163574845

About [4-[(3S)-3-[[(2S)-5-[[7-[3-[3-[13-[7-[[(4S)-4-[[(2S)-4-[4-[[(6S,6aS)-3-[5-[[(6aR)-2-methoxy-8-(4-methoxyphenyl)-11-oxo-5,6,6a,7-tetrahydropyrrolo[1,2-b][2]benzazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-11-oxospiro[6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-5-carbonyl]oxymethyl]phenyl]-3-oxobutan-2-yl]carbamoyl]-5-methyl-2-oxohexyl]amino]-4,7-dioxoheptanoyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-3-yl]propyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl]-4,7-dioxoheptanoyl]amino]-4-oxo-2-propan-2-ylpentanoyl]amino]-2-oxobutyl]phenyl]methyl (6S,6aS)-3-[5-[[(6aR)-2-methoxy-8-(4-methoxyphenyl)-11-oxo-5,6,6a,7-tetrahydropyrrolo[1,2-b][2]benzazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-11-oxospiro[6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-5-carboxylate

[4-[(3S)-3-[[(2S)-5-[[7-[3-[3-[13-[7-[[(4S)-4-[[(2S)-4-[4-[[(6S,6aS)-3-[5-[[(6aR)-2-methoxy-8-(4-methoxyphenyl)-11-oxo-5,6,6a,7-tetrahydropyrrolo[1,2-b][2]benzazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-11-oxospiro[6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-5-carbonyl]oxymethyl]phenyl]-3-oxobutan-2-yl]carbamoyl]-5-methyl-2-oxohexyl]amino]-4,7-dioxoheptanoyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-3-yl]propyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl]-4,7-dioxoheptanoyl]amino]-4-oxo-2-propan-2-ylpentanoyl]amino]-2-oxobutyl]phenyl]methyl (6S,6aS)-3-[5-[[(6aR)-2-methoxy-8-(4-methoxyphenyl)-11-oxo-5,6,6a,7-tetrahydropyrrolo[1,2-b][2]benzazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-11-oxospiro[6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-5-carboxylate (PubChem CID 163574845) has the molecular formula C169H186N18O32 and a molecular weight of 2981.44 g/mol. Its IUPAC name is [4-[(3S)-3-[[(2S)-5-[[7-[3-[3-[13-[7-[[(4S)-4-[[(2S)-4-[4-[[(6S,6aS)-3-[5-[[(6aR)-2-methoxy-8-(4-methoxyphenyl)-11-oxo-5,6,6a,7-tetrahydropyrrolo[1,2-b][2]benzazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-11-oxospiro[6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-5-carbonyl]oxymethyl]phenyl]-3-oxobutan-2-yl]carbamoyl]-5-methyl-2-oxohexyl]amino]-4,7-dioxoheptanoyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-3-yl]propyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl]-4,7-dioxoheptanoyl]amino]-4-oxo-2-propan-2-ylpentanoyl]amino]-2-oxobutyl]phenyl]methyl (6S,6aS)-3-[5-[[(6aR)-2-methoxy-8-(4-methoxyphenyl)-11-oxo-5,6,6a,7-tetrahydropyrrolo[1,2-b][2]benzazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-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)-5-[[7-[3-[3-[13-[7-[[(4S)-4-[[(2S)-4-[4-[[(6S,6aS)-3-[5-[[(6aR)-2-methoxy-8-(4-methoxyphenyl)-11-oxo-5,6,6a,7-tetrahydropyrrolo[1,2-b][2]benzazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-11-oxospiro[6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-5-carbonyl]oxymethyl]phenyl]-3-oxobutan-2-yl]carbamoyl]-5-methyl-2-oxohexyl]amino]-4,7-dioxoheptanoyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-3-yl]propyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl]-4,7-dioxoheptanoyl]amino]-4-oxo-2-propan-2-ylpentanoyl]amino]-2-oxobutyl]phenyl]methyl (6S,6aS)-3-[5-[[(6aR)-2-methoxy-8-(4-methoxyphenyl)-11-oxo-5,6,6a,7-tetrahydropyrrolo[1,2-b][2]benzazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-11-oxospiro[6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-5-carboxylate
• PubChem CID: 163574845
• Molecular Formula: C169H186N18O32
• Molecular Weight: 2981.44 g/mol
• Exact Mass: 2979.35
• IUPAC Name: [4-[(3S)-3-[[(2S)-5-[[7-[3-[3-[13-[7-[[(4S)-4-[[(2S)-4-[4-[[(6S,6aS)-3-[5-[[(6aR)-2-methoxy-8-(4-methoxyphenyl)-11-oxo-5,6,6a,7-tetrahydropyrrolo[1,2-b][2]benzazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-11-oxospiro[6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-5-carbonyl]oxymethyl]phenyl]-3-oxobutan-2-yl]carbamoyl]-5-methyl-2-oxohexyl]amino]-4,7-dioxoheptanoyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-3-yl]propyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl]-4,7-dioxoheptanoyl]amino]-4-oxo-2-propan-2-ylpentanoyl]amino]-2-oxobutyl]phenyl]methyl (6S,6aS)-3-[5-[[(6aR)-2-methoxy-8-(4-methoxyphenyl)-11-oxo-5,6,6a,7-tetrahydropyrrolo[1,2-b][2]benzazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-11-oxospiro[6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-5-carboxylate
• SMILES: COc1ccc(C2=CN3C(=O)c4cc(OC)c(OCCCCCOc5cc6c(cc5OC)C(=O)N5CC7(CC7)C[C@H]5[C@H](O)N6C(=O)OCc5ccc(CC(=O)[C@H](C)NC(=O)[C@@H](CC(=O)CNC(=O)CCC(=O)CCC(=O)N6Cc7ccccc7-c7c(nnn7CCCn7nnc8c7-c7ccccc7CN(C(=O)CCC(=O)CCC(=O)NCC(=O)C[C@H](C(=O)N[C@@H](C)C(=O)Cc7ccc(COC(=O)N9c%10cc(OCCCCCOc%11cc%12c(cc%11OC)C(=O)N%11C=C(c%13ccc(OC)cc%13)C[C@H]%11CC%12)c(OC)cc%10C(=O)N%10CC%11(CC%11)C[C@H]%10[C@@H]9O)cc7)C(C)C)c7ccccc7-8)-c7ccccc76)C(C)C)cc5)cc4CC[C@@H]3C2)cc1
• InChI: InChI=1S/C169H186N18O32/c1-100(2)128(158(198)172-102(5)140(192)74-104-36-40-106(41-37-104)96-218-166(206)186-136-86-148(144(212-11)84-132(136)162(202)182-98-168(64-65-168)88-138(182)164(186)204)216-72-25-13-23-70-214-146-78-110-44-50-116-76-114(108-46-56-122(208-7)57-47-108)94-178(116)160(200)130(110)82-142(146)210-9)80-120(190)90-170-150(194)60-52-118(188)54-62-152(196)180-92-112-28-15-17-30-124(112)156-154(126-32-19-21-34-134(126)180)174-176-184(156)68-27-69-185-157-125-31-18-16-29-113(125)93-181(135-35-22-20-33-127(135)155(157)175-177-185)153(197)63-55-119(189)53-61-151(195)171-91-121(191)81-129(101(3)4)159(199)173-103(6)141(193)75-105-38-42-107(43-39-105)97-219-167(207)187-137-87-149(145(213-12)85-133(137)163(203)183-99-169(66-67-169)89-139(183)165(187)205)217-73-26-14-24-71-215-147-79-111-45-51-117-77-115(109-48-58-123(209-8)59-49-109)95-179(117)161(201)131(111)83-143(147)211-10/h15-22,28-43,46-49,56-59,78-79,82-87,94-95,100-103,116-117,128-129,138-139,164-165,204-205H,13-14,23-27,44-45,50-55,60-77,80-81,88-93,96-99H2,1-12H3,(H,170,194)(H,171,195)(H,172,198)(H,173,199)/t102-,103-,116+,117+,128-,129-,138-,139-,164-,165-/m0/s1
• InChIKey: TVTJIFLFYALIIL-NPRWWJQDSA-N
• XLogP: 22.56
• TPSA: 593.94 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 38
• Rotatable Bonds: 64
• Heavy Atoms: 219
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2981.44
LogP ≤ 5	22.56
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	38

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[(3S)-3-[[(2S)-5-[[7-[3-[3-[13-[7-[[(4S)-4-[[(2S)-4-[4-[[(6S,6aS)-3-[5-[[(6aR)-2-methoxy-8-(4-methoxyphenyl)-11-oxo-5,6,6a,7-tetrahydropyrrolo[1,2-b][2]benzazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-11-oxospiro[6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-5-carbonyl]oxymethyl]phenyl]-3-oxobutan-2-yl]carbamoyl]-5-methyl-2-oxohexyl]amino]-4,7-dioxoheptanoyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-3-yl]propyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl]-4,7-dioxoheptanoyl]amino]-4-oxo-2-propan-2-ylpentanoyl]amino]-2-oxobutyl]phenyl]methyl (6S,6aS)-3-[5-[[(6aR)-2-methoxy-8-(4-methoxyphenyl)-11-oxo-5,6,6a,7-tetrahydropyrrolo[1,2-b][2]benzazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-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)-5-[[7-[3-[3-[13-[7-[[(4S)-4-[[(2S)-4-[4-[[(6S,6aS)-3-[5-[[(6aR)-2-methoxy-8-(4-methoxyphenyl)-11-oxo-5,6,6a,7-tetrahydropyrrolo[1,2-b][2]benzazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-11-oxospiro[6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-5-carbonyl]oxymethyl]phenyl]-3-oxobutan-2-yl]carbamoyl]-5-methyl-2-oxohexyl]amino]-4,7-dioxoheptanoyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-3-yl]propyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl]-4,7-dioxoheptanoyl]amino]-4-oxo-2-propan-2-ylpentanoyl]amino]-2-oxobutyl]phenyl]methyl (6S,6aS)-3-[5-[[(6aR)-2-methoxy-8-(4-methoxyphenyl)-11-oxo-5,6,6a,7-tetrahydropyrrolo[1,2-b][2]benzazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-11-oxospiro[6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-5-carboxylate (CID 163574845) is [4-[(3S)-3-[[(2S)-5-[[7-[3-[3-[13-[7-[[(4S)-4-[[(2S)-4-[4-[[(6S,6aS)-3-[5-[[(6aR)-2-methoxy-8-(4-methoxyphenyl)-11-oxo-5,6,6a,7-tetrahydropyrrolo[1,2-b][2]benzazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-11-oxospiro[6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-5-carbonyl]oxymethyl]phenyl]-3-oxobutan-2-yl]carbamoyl]-5-methyl-2-oxohexyl]amino]-4,7-dioxoheptanoyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-3-yl]propyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl]-4,7-dioxoheptanoyl]amino]-4-oxo-2-propan-2-ylpentanoyl]amino]-2-oxobutyl]phenyl]methyl (6S,6aS)-3-[5-[[(6aR)-2-methoxy-8-(4-methoxyphenyl)-11-oxo-5,6,6a,7-tetrahydropyrrolo[1,2-b][2]benzazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-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)-5-[[7-[3-[3-[13-[7-[[(4S)-4-[[(2S)-4-[4-[[(6S,6aS)-3-[5-[[(6aR)-2-methoxy-8-(4-methoxyphenyl)-11-oxo-5,6,6a,7-tetrahydropyrrolo[1,2-b][2]benzazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-11-oxospiro[6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-5-carbonyl]oxymethyl]phenyl]-3-oxobutan-2-yl]carbamoyl]-5-methyl-2-oxohexyl]amino]-4,7-dioxoheptanoyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-3-yl]propyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl]-4,7-dioxoheptanoyl]amino]-4-oxo-2-propan-2-ylpentanoyl]amino]-2-oxobutyl]phenyl]methyl (6S,6aS)-3-[5-[[(6aR)-2-methoxy-8-(4-methoxyphenyl)-11-oxo-5,6,6a,7-tetrahydropyrrolo[1,2-b][2]benzazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-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)-5-[[7-[3-[3-[13-[7-[[(4S)-4-[[(2S)-4-[4-[[(6S,6aS)-3-[5-[[(6aR)-2-methoxy-8-(4-methoxyphenyl)-11-oxo-5,6,6a,7-tetrahydropyrrolo[1,2-b][2]benzazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-11-oxospiro[6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-5-carbonyl]oxymethyl]phenyl]-3-oxobutan-2-yl]carbamoyl]-5-methyl-2-oxohexyl]amino]-4,7-dioxoheptanoyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-3-yl]propyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl]-4,7-dioxoheptanoyl]amino]-4-oxo-2-propan-2-ylpentanoyl]amino]-2-oxobutyl]phenyl]methyl (6S,6aS)-3-[5-[[(6aR)-2-methoxy-8-(4-methoxyphenyl)-11-oxo-5,6,6a,7-tetrahydropyrrolo[1,2-b][2]benzazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-11-oxospiro[6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-5-carboxylate is COc1ccc(C2=CN3C(=O)c4cc(OC)c(OCCCCCOc5cc6c(cc5OC)C(=O)N5CC7(CC7)C[C@H]5[C@H](O)N6C(=O)OCc5ccc(CC(=O)[C@H](C)NC(=O)[C@@H](CC(=O)CNC(=O)CCC(=O)CCC(=O)N6Cc7ccccc7-c7c(nnn7CCCn7nnc8c7-c7ccccc7CN(C(=O)CCC(=O)CCC(=O)NCC(=O)C[C@H](C(=O)N[C@@H](C)C(=O)Cc7ccc(COC(=O)N9c%10cc(OCCCCCOc%11cc%12c(cc%11OC)C(=O)N%11C=C(c%13ccc(OC)cc%13)C[C@H]%11CC%12)c(OC)cc%10C(=O)N%10CC%11(CC%11)C[C@H]%10[C@@H]9O)cc7)C(C)C)c7ccccc7-8)-c7ccccc76)C(C)C)cc5)cc4CC[C@@H]3C2)cc1.

What is the InChIKey of [4-[(3S)-3-[[(2S)-5-[[7-[3-[3-[13-[7-[[(4S)-4-[[(2S)-4-[4-[[(6S,6aS)-3-[5-[[(6aR)-2-methoxy-8-(4-methoxyphenyl)-11-oxo-5,6,6a,7-tetrahydropyrrolo[1,2-b][2]benzazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-11-oxospiro[6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-5-carbonyl]oxymethyl]phenyl]-3-oxobutan-2-yl]carbamoyl]-5-methyl-2-oxohexyl]amino]-4,7-dioxoheptanoyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-3-yl]propyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl]-4,7-dioxoheptanoyl]amino]-4-oxo-2-propan-2-ylpentanoyl]amino]-2-oxobutyl]phenyl]methyl (6S,6aS)-3-[5-[[(6aR)-2-methoxy-8-(4-methoxyphenyl)-11-oxo-5,6,6a,7-tetrahydropyrrolo[1,2-b][2]benzazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-11-oxospiro[6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-5-carboxylate?

The InChIKey is TVTJIFLFYALIIL-NPRWWJQDSA-N. The full InChI is InChI=1S/C169H186N18O32/c1-100(2)128(158(198)172-102(5)140(192)74-104-36-40-106(41-37-104)96-218-166(206)186-136-86-148(144(212-11)84-132(136)162(202)182-98-168(64-65-168)88-138(182)164(186)204)216-72-25-13-23-70-214-146-78-110-44-50-116-76-114(108-46-56-122(208-7)57-47-108)94-178(116)160(200)130(110)82-142(146)210-9)80-120(190)90-170-150(194)60-52-118(188)54-62-152(196)180-92-112-28-15-17-30-124(112)156-154(126-32-19-21-34-134(126)180)174-176-184(156)68-27-69-185-157-125-31-18-16-29-113(125)93-181(135-35-22-20-33-127(135)155(157)175-177-185)153(197)63-55-119(189)53-61-151(195)171-91-121(191)81-129(101(3)4)159(199)173-103(6)141(193)75-105-38-42-107(43-39-105)97-219-167(207)187-137-87-149(145(213-12)85-133(137)163(203)183-99-169(66-67-169)89-139(183)165(187)205)217-73-26-14-24-71-215-147-79-111-45-51-117-77-115(109-48-58-123(209-8)59-49-109)95-179(117)161(201)131(111)83-143(147)211-10/h15-22,28-43,46-49,56-59,78-79,82-87,94-95,100-103,116-117,128-129,138-139,164-165,204-205H,13-14,23-27,44-45,50-55,60-77,80-81,88-93,96-99H2,1-12H3,(H,170,194)(H,171,195)(H,172,198)(H,173,199)/t102-,103-,116+,117+,128-,129-,138-,139-,164-,165-/m0/s1.

What are the key properties of [4-[(3S)-3-[[(2S)-5-[[7-[3-[3-[13-[7-[[(4S)-4-[[(2S)-4-[4-[[(6S,6aS)-3-[5-[[(6aR)-2-methoxy-8-(4-methoxyphenyl)-11-oxo-5,6,6a,7-tetrahydropyrrolo[1,2-b][2]benzazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-11-oxospiro[6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-5-carbonyl]oxymethyl]phenyl]-3-oxobutan-2-yl]carbamoyl]-5-methyl-2-oxohexyl]amino]-4,7-dioxoheptanoyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-3-yl]propyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl]-4,7-dioxoheptanoyl]amino]-4-oxo-2-propan-2-ylpentanoyl]amino]-2-oxobutyl]phenyl]methyl (6S,6aS)-3-[5-[[(6aR)-2-methoxy-8-(4-methoxyphenyl)-11-oxo-5,6,6a,7-tetrahydropyrrolo[1,2-b][2]benzazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-11-oxospiro[6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-5-carboxylate?

[4-[(3S)-3-[[(2S)-5-[[7-[3-[3-[13-[7-[[(4S)-4-[[(2S)-4-[4-[[(6S,6aS)-3-[5-[[(6aR)-2-methoxy-8-(4-methoxyphenyl)-11-oxo-5,6,6a,7-tetrahydropyrrolo[1,2-b][2]benzazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-11-oxospiro[6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-5-carbonyl]oxymethyl]phenyl]-3-oxobutan-2-yl]carbamoyl]-5-methyl-2-oxohexyl]amino]-4,7-dioxoheptanoyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-3-yl]propyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl]-4,7-dioxoheptanoyl]amino]-4-oxo-2-propan-2-ylpentanoyl]amino]-2-oxobutyl]phenyl]methyl (6S,6aS)-3-[5-[[(6aR)-2-methoxy-8-(4-methoxyphenyl)-11-oxo-5,6,6a,7-tetrahydropyrrolo[1,2-b][2]benzazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-11-oxospiro[6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-5-carboxylate has a molecular weight of 2981.44 g/mol, XLogP of 22.56, 64 rotatable bonds, 6 hydrogen bond donors, and 38 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(3S)-3-[[(2S)-5-[[7-[3-[3-[13-[7-[[(4S)-4-[[(2S)-4-[4-[[(6S,6aS)-3-[5-[[(6aR)-2-methoxy-8-(4-methoxyphenyl)-11-oxo-5,6,6a,7-tetrahydropyrrolo[1,2-b][2]benzazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-11-oxospiro[6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-5-carbonyl]oxymethyl]phenyl]-3-oxobutan-2-yl]carbamoyl]-5-methyl-2-oxohexyl]amino]-4,7-dioxoheptanoyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-3-yl]propyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl]-4,7-dioxoheptanoyl]amino]-4-oxo-2-propan-2-ylpentanoyl]amino]-2-oxobutyl]phenyl]methyl (6S,6aS)-3-[5-[[(6aR)-2-methoxy-8-(4-methoxyphenyl)-11-oxo-5,6,6a,7-tetrahydropyrrolo[1,2-b][2]benzazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-11-oxospiro[6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-5-carboxylate is sourced from PubChem (CID 163574845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).