tert-butyl (2S,4S)-4-(methoxymethyl)-2-[17-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-21-oxa-7-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,9,11,14(19),15,17-nonaen-6-yl]pyrrolidine-1-carboxylate;2-cyclopentyl-5-iodo-1H-imidazole;ethane;methyl N-[(2S,3R)-1-[(2S,4S)-2-[17-(2-cyclopentyl-1H-imidazol-5-yl)-21-oxa-7-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,9,11,14(19),15,17-nonaen-6-yl]-4-(methoxymethyl)pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate;methyl N-[(1R)-2-[(2S)-2-[5-[6-[(2S,4S)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]-4-(methoxymethyl)pyrrolidin-2-yl]-21-oxa-7-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,9,11,14(19),15,17-nonaen-17-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate;methyl N-[(2S,3R)-3-methoxy-1-[(2S,4S)-4-(methoxymethyl)-2-[17-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-21-oxa-7-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,9,11,14(19),15,17-nonaen-6-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate

C175H210B2IN19O29 — CID 160513848

About tert-butyl (2S,4S)-4-(methoxymethyl)-2-[17-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-21-oxa-7-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,9,11,14(19),15,17-nonaen-6-yl]pyrrolidine-1-carboxylate;2-cyclopentyl-5-iodo-1H-imidazole;ethane;methyl N-[(2S,3R)-1-[(2S,4S)-2-[17-(2-cyclopentyl-1H-imidazol-5-yl)-21-oxa-7-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,9,11,14(19),15,17-nonaen-6-yl]-4-(methoxymethyl)pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate;methyl N-[(1R)-2-[(2S)-2-[5-[6-[(2S,4S)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]-4-(methoxymethyl)pyrrolidin-2-yl]-21-oxa-7-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,9,11,14(19),15,17-nonaen-17-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate;methyl N-[(2S,3R)-3-methoxy-1-[(2S,4S)-4-(methoxymethyl)-2-[17-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-21-oxa-7-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,9,11,14(19),15,17-nonaen-6-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate

tert-butyl (2S,4S)-4-(methoxymethyl)-2-[17-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-21-oxa-7-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,9,11,14(19),15,17-nonaen-6-yl]pyrrolidine-1-carboxylate;2-cyclopentyl-5-iodo-1H-imidazole;ethane;methyl N-[(2S,3R)-1-[(2S,4S)-2-[17-(2-cyclopentyl-1H-imidazol-5-yl)-21-oxa-7-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,9,11,14(19),15,17-nonaen-6-yl]-4-(methoxymethyl)pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate;methyl N-[(1R)-2-[(2S)-2-[5-[6-[(2S,4S)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]-4-(methoxymethyl)pyrrolidin-2-yl]-21-oxa-7-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,9,11,14(19),15,17-nonaen-17-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate;methyl N-[(2S,3R)-3-methoxy-1-[(2S,4S)-4-(methoxymethyl)-2-[17-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-21-oxa-7-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,9,11,14(19),15,17-nonaen-6-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate (PubChem CID 160513848) has the molecular formula C175H210B2IN19O29 and a molecular weight of 3192.24 g/mol. Its IUPAC name is tert-butyl (2S,4S)-4-(methoxymethyl)-2-[17-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-21-oxa-7-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,9,11,14(19),15,17-nonaen-6-yl]pyrrolidine-1-carboxylate;2-cyclopentyl-5-iodo-1H-imidazole;ethane;methyl N-[(2S,3R)-1-[(2S,4S)-2-[17-(2-cyclopentyl-1H-imidazol-5-yl)-21-oxa-7-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,9,11,14(19),15,17-nonaen-6-yl]-4-(methoxymethyl)pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate;methyl N-[(1R)-2-[(2S)-2-[5-[6-[(2S,4S)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]-4-(methoxymethyl)pyrrolidin-2-yl]-21-oxa-7-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,9,11,14(19),15,17-nonaen-17-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate;methyl N-[(2S,3R)-3-methoxy-1-[(2S,4S)-4-(methoxymethyl)-2-[17-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-21-oxa-7-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,9,11,14(19),15,17-nonaen-6-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl (2S,4S)-4-(methoxymethyl)-2-[17-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-21-oxa-7-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,9,11,14(19),15,17-nonaen-6-yl]pyrrolidine-1-carboxylate;2-cyclopentyl-5-iodo-1H-imidazole;ethane;methyl N-[(2S,3R)-1-[(2S,4S)-2-[17-(2-cyclopentyl-1H-imidazol-5-yl)-21-oxa-7-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,9,11,14(19),15,17-nonaen-6-yl]-4-(methoxymethyl)pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate;methyl N-[(1R)-2-[(2S)-2-[5-[6-[(2S,4S)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]-4-(methoxymethyl)pyrrolidin-2-yl]-21-oxa-7-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,9,11,14(19),15,17-nonaen-17-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate;methyl N-[(2S,3R)-3-methoxy-1-[(2S,4S)-4-(methoxymethyl)-2-[17-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-21-oxa-7-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,9,11,14(19),15,17-nonaen-6-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate
• PubChem CID: 160513848
• Molecular Formula: C175H210B2IN19O29
• Molecular Weight: 3192.24 g/mol
• Exact Mass: 3190.48
• IUPAC Name: tert-butyl (2S,4S)-4-(methoxymethyl)-2-[17-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-21-oxa-7-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,9,11,14(19),15,17-nonaen-6-yl]pyrrolidine-1-carboxylate;2-cyclopentyl-5-iodo-1H-imidazole;ethane;methyl N-[(2S,3R)-1-[(2S,4S)-2-[17-(2-cyclopentyl-1H-imidazol-5-yl)-21-oxa-7-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,9,11,14(19),15,17-nonaen-6-yl]-4-(methoxymethyl)pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate;methyl N-[(1R)-2-[(2S)-2-[5-[6-[(2S,4S)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]-4-(methoxymethyl)pyrrolidin-2-yl]-21-oxa-7-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,9,11,14(19),15,17-nonaen-17-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate;methyl N-[(2S,3R)-3-methoxy-1-[(2S,4S)-4-(methoxymethyl)-2-[17-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-21-oxa-7-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,9,11,14(19),15,17-nonaen-6-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate
• SMILES: CC.CC.COC[C@H]1C[C@@H](C2=Nc3ccc4cc5c(cc4c3C2)OCc2cc(-c3cnc(C4CCCC4)[nH]3)ccc2-5)N(C(=O)[C@@H](NC(=O)OC)[C@@H](C)OC)C1.COC[C@H]1C[C@@H](C2=Nc3ccc4cc5c(cc4c3C2)OCc2cc(-c3cnc([C@@H]4CCCN4C(=O)[C@H](NC(=O)OC)c4ccccc4)[nH]3)ccc2-5)N(C(=O)[C@@H](NC(=O)OC)[C@@H](C)OC)C1.COC[C@H]1C[C@@H](C2=Nc3ccc4cc5c(cc4c3C2)OCc2cc(B3OC(C)(C)C(C)(C)O3)ccc2-5)N(C(=O)OC(C)(C)C)C1.COC[C@H]1C[C@@H](C2=Nc3ccc4cc5c(cc4c3C2)OCc2cc(B3OC(C)(C)C(C)(C)O3)ccc2-5)N(C(=O)[C@@H](NC(=O)OC)[C@@H](C)OC)C1.Ic1cnc(C2CCCC2)[nH]1
• InChI: InChI=1S/C49H53N7O9.C40H45N5O6.C38H46BN3O8.C36H43BN2O6.C8H11IN2.2C2H6/c1-27(62-3)43(53-48(59)63-4)46(57)56-24-28(25-61-2)18-41(56)38-21-35-34-22-42-36(20-30(34)14-16-37(35)51-38)33-15-13-31(19-32(33)26-65-42)39-23-50-45(52-39)40-12-9-17-55(40)47(58)44(54-49(60)64-5)29-10-7-6-8-11-29;1-22(49-3)37(44-40(47)50-4)39(46)45-19-23(20-48-2)13-35(45)33-16-30-29-17-36-31(15-25(29)10-12-32(30)42-33)28-11-9-26(14-27(28)21-51-36)34-18-41-38(43-34)24-7-5-6-8-24;1-21(46-7)34(41-36(44)47-8)35(43)42-18-22(19-45-6)13-32(42)31-16-28-27-17-33-29(15-23(27)9-12-30(28)40-31)26-11-10-25(14-24(26)20-48-33)39-49-37(2,3)38(4,5)50-39;1-34(2,3)43-33(40)39-18-21(19-41-8)13-31(39)30-16-27-26-17-32-28(15-22(26)9-12-29(27)38-30)25-11-10-24(14-23(25)20-42-32)37-44-35(4,5)36(6,7)45-37;9-7-5-10-8(11-7)6-3-1-2-4-6;2*1-2/h6-8,10-11,13-16,19-20,22-23,27-28,40-41,43-44H,9,12,17-18,21,24-26H2,1-5H3,(H,50,52)(H,53,59)(H,54,60);9-12,14-15,17-18,22-24,35,37H,5-8,13,16,19-21H2,1-4H3,(H,41,43)(H,44,47);9-12,14-15,17,21-22,32,34H,13,16,18-20H2,1-8H3,(H,41,44);9-12,14-15,17,21,31H,13,16,18-20H2,1-8H3;5-6H,1-4H2,(H,10,11);2*1-2H3/t27-,28+,40+,41+,43+,44-;22-,23+,35+,37+;21-,22+,32+,34+;21-,31-;;;/m1110.../s1
• InChIKey: QTJRZVHWVWRCQL-PKLGMPPHSA-N
• XLogP: 29.77
• TPSA: 538.03 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 36
• Rotatable Bonds: 34
• Heavy Atoms: 226
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3192.24
LogP ≤ 5	29.77
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	36

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4S)-4-(methoxymethyl)-2-[17-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-21-oxa-7-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,9,11,14(19),15,17-nonaen-6-yl]pyrrolidine-1-carboxylate;2-cyclopentyl-5-iodo-1H-imidazole;ethane;methyl N-[(2S,3R)-1-[(2S,4S)-2-[17-(2-cyclopentyl-1H-imidazol-5-yl)-21-oxa-7-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,9,11,14(19),15,17-nonaen-6-yl]-4-(methoxymethyl)pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate;methyl N-[(1R)-2-[(2S)-2-[5-[6-[(2S,4S)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]-4-(methoxymethyl)pyrrolidin-2-yl]-21-oxa-7-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,9,11,14(19),15,17-nonaen-17-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate;methyl N-[(2S,3R)-3-methoxy-1-[(2S,4S)-4-(methoxymethyl)-2-[17-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-21-oxa-7-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,9,11,14(19),15,17-nonaen-6-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate?

The IUPAC name of tert-butyl (2S,4S)-4-(methoxymethyl)-2-[17-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-21-oxa-7-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,9,11,14(19),15,17-nonaen-6-yl]pyrrolidine-1-carboxylate;2-cyclopentyl-5-iodo-1H-imidazole;ethane;methyl N-[(2S,3R)-1-[(2S,4S)-2-[17-(2-cyclopentyl-1H-imidazol-5-yl)-21-oxa-7-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,9,11,14(19),15,17-nonaen-6-yl]-4-(methoxymethyl)pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate;methyl N-[(1R)-2-[(2S)-2-[5-[6-[(2S,4S)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]-4-(methoxymethyl)pyrrolidin-2-yl]-21-oxa-7-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,9,11,14(19),15,17-nonaen-17-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate;methyl N-[(2S,3R)-3-methoxy-1-[(2S,4S)-4-(methoxymethyl)-2-[17-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-21-oxa-7-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,9,11,14(19),15,17-nonaen-6-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate (CID 160513848) is tert-butyl (2S,4S)-4-(methoxymethyl)-2-[17-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-21-oxa-7-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,9,11,14(19),15,17-nonaen-6-yl]pyrrolidine-1-carboxylate;2-cyclopentyl-5-iodo-1H-imidazole;ethane;methyl N-[(2S,3R)-1-[(2S,4S)-2-[17-(2-cyclopentyl-1H-imidazol-5-yl)-21-oxa-7-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,9,11,14(19),15,17-nonaen-6-yl]-4-(methoxymethyl)pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate;methyl N-[(1R)-2-[(2S)-2-[5-[6-[(2S,4S)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]-4-(methoxymethyl)pyrrolidin-2-yl]-21-oxa-7-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,9,11,14(19),15,17-nonaen-17-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate;methyl N-[(2S,3R)-3-methoxy-1-[(2S,4S)-4-(methoxymethyl)-2-[17-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-21-oxa-7-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,9,11,14(19),15,17-nonaen-6-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for tert-butyl (2S,4S)-4-(methoxymethyl)-2-[17-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-21-oxa-7-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,9,11,14(19),15,17-nonaen-6-yl]pyrrolidine-1-carboxylate;2-cyclopentyl-5-iodo-1H-imidazole;ethane;methyl N-[(2S,3R)-1-[(2S,4S)-2-[17-(2-cyclopentyl-1H-imidazol-5-yl)-21-oxa-7-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,9,11,14(19),15,17-nonaen-6-yl]-4-(methoxymethyl)pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate;methyl N-[(1R)-2-[(2S)-2-[5-[6-[(2S,4S)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]-4-(methoxymethyl)pyrrolidin-2-yl]-21-oxa-7-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,9,11,14(19),15,17-nonaen-17-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate;methyl N-[(2S,3R)-3-methoxy-1-[(2S,4S)-4-(methoxymethyl)-2-[17-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-21-oxa-7-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,9,11,14(19),15,17-nonaen-6-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate?

The canonical SMILES for tert-butyl (2S,4S)-4-(methoxymethyl)-2-[17-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-21-oxa-7-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,9,11,14(19),15,17-nonaen-6-yl]pyrrolidine-1-carboxylate;2-cyclopentyl-5-iodo-1H-imidazole;ethane;methyl N-[(2S,3R)-1-[(2S,4S)-2-[17-(2-cyclopentyl-1H-imidazol-5-yl)-21-oxa-7-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,9,11,14(19),15,17-nonaen-6-yl]-4-(methoxymethyl)pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate;methyl N-[(1R)-2-[(2S)-2-[5-[6-[(2S,4S)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]-4-(methoxymethyl)pyrrolidin-2-yl]-21-oxa-7-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,9,11,14(19),15,17-nonaen-17-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate;methyl N-[(2S,3R)-3-methoxy-1-[(2S,4S)-4-(methoxymethyl)-2-[17-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-21-oxa-7-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,9,11,14(19),15,17-nonaen-6-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate is CC.CC.COC[C@H]1C[C@@H](C2=Nc3ccc4cc5c(cc4c3C2)OCc2cc(-c3cnc(C4CCCC4)[nH]3)ccc2-5)N(C(=O)[C@@H](NC(=O)OC)[C@@H](C)OC)C1.COC[C@H]1C[C@@H](C2=Nc3ccc4cc5c(cc4c3C2)OCc2cc(-c3cnc([C@@H]4CCCN4C(=O)[C@H](NC(=O)OC)c4ccccc4)[nH]3)ccc2-5)N(C(=O)[C@@H](NC(=O)OC)[C@@H](C)OC)C1.COC[C@H]1C[C@@H](C2=Nc3ccc4cc5c(cc4c3C2)OCc2cc(B3OC(C)(C)C(C)(C)O3)ccc2-5)N(C(=O)OC(C)(C)C)C1.COC[C@H]1C[C@@H](C2=Nc3ccc4cc5c(cc4c3C2)OCc2cc(B3OC(C)(C)C(C)(C)O3)ccc2-5)N(C(=O)[C@@H](NC(=O)OC)[C@@H](C)OC)C1.Ic1cnc(C2CCCC2)[nH]1.

What is the InChIKey of tert-butyl (2S,4S)-4-(methoxymethyl)-2-[17-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-21-oxa-7-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,9,11,14(19),15,17-nonaen-6-yl]pyrrolidine-1-carboxylate;2-cyclopentyl-5-iodo-1H-imidazole;ethane;methyl N-[(2S,3R)-1-[(2S,4S)-2-[17-(2-cyclopentyl-1H-imidazol-5-yl)-21-oxa-7-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,9,11,14(19),15,17-nonaen-6-yl]-4-(methoxymethyl)pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate;methyl N-[(1R)-2-[(2S)-2-[5-[6-[(2S,4S)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]-4-(methoxymethyl)pyrrolidin-2-yl]-21-oxa-7-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,9,11,14(19),15,17-nonaen-17-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate;methyl N-[(2S,3R)-3-methoxy-1-[(2S,4S)-4-(methoxymethyl)-2-[17-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-21-oxa-7-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,9,11,14(19),15,17-nonaen-6-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate?

The InChIKey is QTJRZVHWVWRCQL-PKLGMPPHSA-N. The full InChI is InChI=1S/C49H53N7O9.C40H45N5O6.C38H46BN3O8.C36H43BN2O6.C8H11IN2.2C2H6/c1-27(62-3)43(53-48(59)63-4)46(57)56-24-28(25-61-2)18-41(56)38-21-35-34-22-42-36(20-30(34)14-16-37(35)51-38)33-15-13-31(19-32(33)26-65-42)39-23-50-45(52-39)40-12-9-17-55(40)47(58)44(54-49(60)64-5)29-10-7-6-8-11-29;1-22(49-3)37(44-40(47)50-4)39(46)45-19-23(20-48-2)13-35(45)33-16-30-29-17-36-31(15-25(29)10-12-32(30)42-33)28-11-9-26(14-27(28)21-51-36)34-18-41-38(43-34)24-7-5-6-8-24;1-21(46-7)34(41-36(44)47-8)35(43)42-18-22(19-45-6)13-32(42)31-16-28-27-17-33-29(15-23(27)9-12-30(28)40-31)26-11-10-25(14-24(26)20-48-33)39-49-37(2,3)38(4,5)50-39;1-34(2,3)43-33(40)39-18-21(19-41-8)13-31(39)30-16-27-26-17-32-28(15-22(26)9-12-29(27)38-30)25-11-10-24(14-23(25)20-42-32)37-44-35(4,5)36(6,7)45-37;9-7-5-10-8(11-7)6-3-1-2-4-6;2*1-2/h6-8,10-11,13-16,19-20,22-23,27-28,40-41,43-44H,9,12,17-18,21,24-26H2,1-5H3,(H,50,52)(H,53,59)(H,54,60);9-12,14-15,17-18,22-24,35,37H,5-8,13,16,19-21H2,1-4H3,(H,41,43)(H,44,47);9-12,14-15,17,21-22,32,34H,13,16,18-20H2,1-8H3,(H,41,44);9-12,14-15,17,21,31H,13,16,18-20H2,1-8H3;5-6H,1-4H2,(H,10,11);2*1-2H3/t27-,28+,40+,41+,43+,44-;22-,23+,35+,37+;21-,22+,32+,34+;21-,31-;;;/m1110.../s1.

What are the key properties of tert-butyl (2S,4S)-4-(methoxymethyl)-2-[17-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-21-oxa-7-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,9,11,14(19),15,17-nonaen-6-yl]pyrrolidine-1-carboxylate;2-cyclopentyl-5-iodo-1H-imidazole;ethane;methyl N-[(2S,3R)-1-[(2S,4S)-2-[17-(2-cyclopentyl-1H-imidazol-5-yl)-21-oxa-7-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,9,11,14(19),15,17-nonaen-6-yl]-4-(methoxymethyl)pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate;methyl N-[(1R)-2-[(2S)-2-[5-[6-[(2S,4S)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]-4-(methoxymethyl)pyrrolidin-2-yl]-21-oxa-7-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,9,11,14(19),15,17-nonaen-17-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate;methyl N-[(2S,3R)-3-methoxy-1-[(2S,4S)-4-(methoxymethyl)-2-[17-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-21-oxa-7-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,9,11,14(19),15,17-nonaen-6-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate?

tert-butyl (2S,4S)-4-(methoxymethyl)-2-[17-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-21-oxa-7-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,9,11,14(19),15,17-nonaen-6-yl]pyrrolidine-1-carboxylate;2-cyclopentyl-5-iodo-1H-imidazole;ethane;methyl N-[(2S,3R)-1-[(2S,4S)-2-[17-(2-cyclopentyl-1H-imidazol-5-yl)-21-oxa-7-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,9,11,14(19),15,17-nonaen-6-yl]-4-(methoxymethyl)pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate;methyl N-[(1R)-2-[(2S)-2-[5-[6-[(2S,4S)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]-4-(methoxymethyl)pyrrolidin-2-yl]-21-oxa-7-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,9,11,14(19),15,17-nonaen-17-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate;methyl N-[(2S,3R)-3-methoxy-1-[(2S,4S)-4-(methoxymethyl)-2-[17-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-21-oxa-7-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,9,11,14(19),15,17-nonaen-6-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate has a molecular weight of 3192.24 g/mol, XLogP of 29.77, 34 rotatable bonds, 7 hydrogen bond donors, and 36 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S,4S)-4-(methoxymethyl)-2-[17-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-21-oxa-7-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,9,11,14(19),15,17-nonaen-6-yl]pyrrolidine-1-carboxylate;2-cyclopentyl-5-iodo-1H-imidazole;ethane;methyl N-[(2S,3R)-1-[(2S,4S)-2-[17-(2-cyclopentyl-1H-imidazol-5-yl)-21-oxa-7-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,9,11,14(19),15,17-nonaen-6-yl]-4-(methoxymethyl)pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate;methyl N-[(1R)-2-[(2S)-2-[5-[6-[(2S,4S)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]-4-(methoxymethyl)pyrrolidin-2-yl]-21-oxa-7-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,9,11,14(19),15,17-nonaen-17-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate;methyl N-[(2S,3R)-3-methoxy-1-[(2S,4S)-4-(methoxymethyl)-2-[17-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-21-oxa-7-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,9,11,14(19),15,17-nonaen-6-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 160513848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).