tert-butyl (1R,3S,5R)-3-[17-[2-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-(methoxymethyl)pyrrolidin-2-yl]-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]-2-azabicyclo[3.1.0]hexane-2-carboxylate;tert-butyl (1R,3S,5R)-3-[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]-2-azabicyclo[3.1.0]hexane-2-carboxylate;(2R)-2-(methoxycarbonylamino)-2-phenylacetic acid;methyl N-[(2S)-1-[(2S,4S)-2-(5-bromo-1H-imidazol-2-yl)-4-(methoxymethyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(1R)-2-[(1R,3S,5R)-3-[17-[2-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-(methoxymethyl)pyrrolidin-2-yl]-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]-2-azabicyclo[3.1.0]hexan-2-yl]-1-phenylethyl]carbamate

C156H182BBrN20O27 — CID 159343966

About tert-butyl (1R,3S,5R)-3-[17-[2-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-(methoxymethyl)pyrrolidin-2-yl]-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]-2-azabicyclo[3.1.0]hexane-2-carboxylate;tert-butyl (1R,3S,5R)-3-[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]-2-azabicyclo[3.1.0]hexane-2-carboxylate;(2R)-2-(methoxycarbonylamino)-2-phenylacetic acid;methyl N-[(2S)-1-[(2S,4S)-2-(5-bromo-1H-imidazol-2-yl)-4-(methoxymethyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(1R)-2-[(1R,3S,5R)-3-[17-[2-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-(methoxymethyl)pyrrolidin-2-yl]-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]-2-azabicyclo[3.1.0]hexan-2-yl]-1-phenylethyl]carbamate

tert-butyl (1R,3S,5R)-3-[17-[2-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-(methoxymethyl)pyrrolidin-2-yl]-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]-2-azabicyclo[3.1.0]hexane-2-carboxylate;tert-butyl (1R,3S,5R)-3-[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]-2-azabicyclo[3.1.0]hexane-2-carboxylate;(2R)-2-(methoxycarbonylamino)-2-phenylacetic acid;methyl N-[(2S)-1-[(2S,4S)-2-(5-bromo-1H-imidazol-2-yl)-4-(methoxymethyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(1R)-2-[(1R,3S,5R)-3-[17-[2-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-(methoxymethyl)pyrrolidin-2-yl]-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]-2-azabicyclo[3.1.0]hexan-2-yl]-1-phenylethyl]carbamate (PubChem CID 159343966) has the molecular formula C156H182BBrN20O27 and a molecular weight of 2860.00 g/mol. Its IUPAC name is tert-butyl (1R,3S,5R)-3-[17-[2-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-(methoxymethyl)pyrrolidin-2-yl]-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]-2-azabicyclo[3.1.0]hexane-2-carboxylate;tert-butyl (1R,3S,5R)-3-[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]-2-azabicyclo[3.1.0]hexane-2-carboxylate;(2R)-2-(methoxycarbonylamino)-2-phenylacetic acid;methyl N-[(2S)-1-[(2S,4S)-2-(5-bromo-1H-imidazol-2-yl)-4-(methoxymethyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(1R)-2-[(1R,3S,5R)-3-[17-[2-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-(methoxymethyl)pyrrolidin-2-yl]-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]-2-azabicyclo[3.1.0]hexan-2-yl]-1-phenylethyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl (1R,3S,5R)-3-[17-[2-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-(methoxymethyl)pyrrolidin-2-yl]-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]-2-azabicyclo[3.1.0]hexane-2-carboxylate;tert-butyl (1R,3S,5R)-3-[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]-2-azabicyclo[3.1.0]hexane-2-carboxylate;(2R)-2-(methoxycarbonylamino)-2-phenylacetic acid;methyl N-[(2S)-1-[(2S,4S)-2-(5-bromo-1H-imidazol-2-yl)-4-(methoxymethyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(1R)-2-[(1R,3S,5R)-3-[17-[2-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-(methoxymethyl)pyrrolidin-2-yl]-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]-2-azabicyclo[3.1.0]hexan-2-yl]-1-phenylethyl]carbamate
• PubChem CID: 159343966
• Molecular Formula: C156H182BBrN20O27
• Molecular Weight: 2860.00 g/mol
• Exact Mass: 2857.28
• IUPAC Name: tert-butyl (1R,3S,5R)-3-[17-[2-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-(methoxymethyl)pyrrolidin-2-yl]-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]-2-azabicyclo[3.1.0]hexane-2-carboxylate;tert-butyl (1R,3S,5R)-3-[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]-2-azabicyclo[3.1.0]hexane-2-carboxylate;(2R)-2-(methoxycarbonylamino)-2-phenylacetic acid;methyl N-[(2S)-1-[(2S,4S)-2-(5-bromo-1H-imidazol-2-yl)-4-(methoxymethyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(1R)-2-[(1R,3S,5R)-3-[17-[2-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-(methoxymethyl)pyrrolidin-2-yl]-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]-2-azabicyclo[3.1.0]hexan-2-yl]-1-phenylethyl]carbamate
• SMILES: CC(C)(C)OC(=O)N1[C@@H]2C[C@@H]2C[C@H]1C1=Nc2ccc3cc4c(cc3c2C1)OCc1cc(B2OC(C)(C)C(C)(C)O2)ccc1-4.COC(=O)N[C@@H](C(=O)O)c1ccccc1.COC[C@H]1C[C@@H](c2ncc(-c3ccc4c(c3)COc3cc5c6c(ccc5cc3-4)N=C([C@@H]3C[C@H]4C[C@H]4N3C(=O)OC(C)(C)C)C6)[nH]2)N(C(=O)[C@@H](NC(=O)OC)C(C)C)C1.COC[C@H]1C[C@@H](c2ncc(-c3ccc4c(c3)COc3cc5c6c(ccc5cc3-4)N=C([C@@H]3C[C@H]4C[C@H]4N3C[C@H](NC(=O)OC)c3ccccc3)C6)[nH]2)N(C(=O)[C@@H](NC(=O)OC)C(C)C)C1.COC[C@H]1C[C@@H](c2ncc(Br)[nH]2)N(C(=O)[C@@H](NC(=O)OC)C(C)C)C1
• InChI: InChI=1S/C50H55N7O7.C45H52N6O7.C35H39BN2O5.C16H25BrN4O4.C10H11NO4/c1-27(2)46(55-50(60)63-5)48(58)57-23-28(25-61-3)15-44(57)47-51-22-40(53-47)31-11-13-34-33(16-31)26-64-45-21-35-30(17-37(34)45)12-14-38-36(35)20-39(52-38)43-19-32-18-42(32)56(43)24-41(54-49(59)62-4)29-9-7-6-8-10-29;1-23(2)40(49-43(53)56-7)42(52)50-20-24(21-55-6)12-38(50)41-46-19-35(48-41)26-8-10-29-28(13-26)22-57-39-18-30-25(14-32(29)39)9-11-33-31(30)17-34(47-33)37-16-27-15-36(27)51(37)44(54)58-45(3,4)5;1-33(2,3)41-32(39)38-29-14-20(29)15-30(38)28-16-25-24-17-31-26(13-19(24)8-11-27(25)37-28)23-10-9-22(12-21(23)18-40-31)36-42-34(4,5)35(6,7)43-36;1-9(2)13(20-16(23)25-4)15(22)21-7-10(8-24-3)5-11(21)14-18-6-12(17)19-14;1-15-10(14)11-8(9(12)13)7-5-3-2-4-6-7/h6-14,16-17,21-22,27-28,32,41-44,46H,15,18-20,23-26H2,1-5H3,(H,51,53)(H,54,59)(H,55,60);8-11,13-14,18-19,23-24,27,36-38,40H,12,15-17,20-22H2,1-7H3,(H,46,48)(H,49,53);8-13,17,20,29-30H,14-16,18H2,1-7H3;6,9-11,13H,5,7-8H2,1-4H3,(H,18,19)(H,20,23);2-6,8H,1H3,(H,11,14)(H,12,13)/t28-,32+,41-,42+,43-,44-,46-;24-,27+,36+,37-,38-,40-;20-,29-,30+;10-,11-,13-;8-/m00101/s1
• InChIKey: LGMGXNXMTHIGBT-ZICMQPMFSA-N
• XLogP: 25.61
• TPSA: 549.16 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 33
• Rotatable Bonds: 31
• Heavy Atoms: 205
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2860.00
LogP ≤ 5	25.61
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	33

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R,3S,5R)-3-[17-[2-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-(methoxymethyl)pyrrolidin-2-yl]-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]-2-azabicyclo[3.1.0]hexane-2-carboxylate;tert-butyl (1R,3S,5R)-3-[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]-2-azabicyclo[3.1.0]hexane-2-carboxylate;(2R)-2-(methoxycarbonylamino)-2-phenylacetic acid;methyl N-[(2S)-1-[(2S,4S)-2-(5-bromo-1H-imidazol-2-yl)-4-(methoxymethyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(1R)-2-[(1R,3S,5R)-3-[17-[2-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-(methoxymethyl)pyrrolidin-2-yl]-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]-2-azabicyclo[3.1.0]hexan-2-yl]-1-phenylethyl]carbamate?

The IUPAC name of tert-butyl (1R,3S,5R)-3-[17-[2-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-(methoxymethyl)pyrrolidin-2-yl]-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]-2-azabicyclo[3.1.0]hexane-2-carboxylate;tert-butyl (1R,3S,5R)-3-[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]-2-azabicyclo[3.1.0]hexane-2-carboxylate;(2R)-2-(methoxycarbonylamino)-2-phenylacetic acid;methyl N-[(2S)-1-[(2S,4S)-2-(5-bromo-1H-imidazol-2-yl)-4-(methoxymethyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(1R)-2-[(1R,3S,5R)-3-[17-[2-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-(methoxymethyl)pyrrolidin-2-yl]-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]-2-azabicyclo[3.1.0]hexan-2-yl]-1-phenylethyl]carbamate (CID 159343966) is tert-butyl (1R,3S,5R)-3-[17-[2-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-(methoxymethyl)pyrrolidin-2-yl]-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]-2-azabicyclo[3.1.0]hexane-2-carboxylate;tert-butyl (1R,3S,5R)-3-[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]-2-azabicyclo[3.1.0]hexane-2-carboxylate;(2R)-2-(methoxycarbonylamino)-2-phenylacetic acid;methyl N-[(2S)-1-[(2S,4S)-2-(5-bromo-1H-imidazol-2-yl)-4-(methoxymethyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(1R)-2-[(1R,3S,5R)-3-[17-[2-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-(methoxymethyl)pyrrolidin-2-yl]-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]-2-azabicyclo[3.1.0]hexan-2-yl]-1-phenylethyl]carbamate.

What is the SMILES notation for tert-butyl (1R,3S,5R)-3-[17-[2-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-(methoxymethyl)pyrrolidin-2-yl]-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]-2-azabicyclo[3.1.0]hexane-2-carboxylate;tert-butyl (1R,3S,5R)-3-[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]-2-azabicyclo[3.1.0]hexane-2-carboxylate;(2R)-2-(methoxycarbonylamino)-2-phenylacetic acid;methyl N-[(2S)-1-[(2S,4S)-2-(5-bromo-1H-imidazol-2-yl)-4-(methoxymethyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(1R)-2-[(1R,3S,5R)-3-[17-[2-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-(methoxymethyl)pyrrolidin-2-yl]-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]-2-azabicyclo[3.1.0]hexan-2-yl]-1-phenylethyl]carbamate?

The canonical SMILES for tert-butyl (1R,3S,5R)-3-[17-[2-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-(methoxymethyl)pyrrolidin-2-yl]-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]-2-azabicyclo[3.1.0]hexane-2-carboxylate;tert-butyl (1R,3S,5R)-3-[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]-2-azabicyclo[3.1.0]hexane-2-carboxylate;(2R)-2-(methoxycarbonylamino)-2-phenylacetic acid;methyl N-[(2S)-1-[(2S,4S)-2-(5-bromo-1H-imidazol-2-yl)-4-(methoxymethyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(1R)-2-[(1R,3S,5R)-3-[17-[2-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-(methoxymethyl)pyrrolidin-2-yl]-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]-2-azabicyclo[3.1.0]hexan-2-yl]-1-phenylethyl]carbamate is CC(C)(C)OC(=O)N1[C@@H]2C[C@@H]2C[C@H]1C1=Nc2ccc3cc4c(cc3c2C1)OCc1cc(B2OC(C)(C)C(C)(C)O2)ccc1-4.COC(=O)N[C@@H](C(=O)O)c1ccccc1.COC[C@H]1C[C@@H](c2ncc(-c3ccc4c(c3)COc3cc5c6c(ccc5cc3-4)N=C([C@@H]3C[C@H]4C[C@H]4N3C(=O)OC(C)(C)C)C6)[nH]2)N(C(=O)[C@@H](NC(=O)OC)C(C)C)C1.COC[C@H]1C[C@@H](c2ncc(-c3ccc4c(c3)COc3cc5c6c(ccc5cc3-4)N=C([C@@H]3C[C@H]4C[C@H]4N3C[C@H](NC(=O)OC)c3ccccc3)C6)[nH]2)N(C(=O)[C@@H](NC(=O)OC)C(C)C)C1.COC[C@H]1C[C@@H](c2ncc(Br)[nH]2)N(C(=O)[C@@H](NC(=O)OC)C(C)C)C1.

What is the InChIKey of tert-butyl (1R,3S,5R)-3-[17-[2-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-(methoxymethyl)pyrrolidin-2-yl]-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]-2-azabicyclo[3.1.0]hexane-2-carboxylate;tert-butyl (1R,3S,5R)-3-[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]-2-azabicyclo[3.1.0]hexane-2-carboxylate;(2R)-2-(methoxycarbonylamino)-2-phenylacetic acid;methyl N-[(2S)-1-[(2S,4S)-2-(5-bromo-1H-imidazol-2-yl)-4-(methoxymethyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(1R)-2-[(1R,3S,5R)-3-[17-[2-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-(methoxymethyl)pyrrolidin-2-yl]-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]-2-azabicyclo[3.1.0]hexan-2-yl]-1-phenylethyl]carbamate?

The InChIKey is LGMGXNXMTHIGBT-ZICMQPMFSA-N. The full InChI is InChI=1S/C50H55N7O7.C45H52N6O7.C35H39BN2O5.C16H25BrN4O4.C10H11NO4/c1-27(2)46(55-50(60)63-5)48(58)57-23-28(25-61-3)15-44(57)47-51-22-40(53-47)31-11-13-34-33(16-31)26-64-45-21-35-30(17-37(34)45)12-14-38-36(35)20-39(52-38)43-19-32-18-42(32)56(43)24-41(54-49(59)62-4)29-9-7-6-8-10-29;1-23(2)40(49-43(53)56-7)42(52)50-20-24(21-55-6)12-38(50)41-46-19-35(48-41)26-8-10-29-28(13-26)22-57-39-18-30-25(14-32(29)39)9-11-33-31(30)17-34(47-33)37-16-27-15-36(27)51(37)44(54)58-45(3,4)5;1-33(2,3)41-32(39)38-29-14-20(29)15-30(38)28-16-25-24-17-31-26(13-19(24)8-11-27(25)37-28)23-10-9-22(12-21(23)18-40-31)36-42-34(4,5)35(6,7)43-36;1-9(2)13(20-16(23)25-4)15(22)21-7-10(8-24-3)5-11(21)14-18-6-12(17)19-14;1-15-10(14)11-8(9(12)13)7-5-3-2-4-6-7/h6-14,16-17,21-22,27-28,32,41-44,46H,15,18-20,23-26H2,1-5H3,(H,51,53)(H,54,59)(H,55,60);8-11,13-14,18-19,23-24,27,36-38,40H,12,15-17,20-22H2,1-7H3,(H,46,48)(H,49,53);8-13,17,20,29-30H,14-16,18H2,1-7H3;6,9-11,13H,5,7-8H2,1-4H3,(H,18,19)(H,20,23);2-6,8H,1H3,(H,11,14)(H,12,13)/t28-,32+,41-,42+,43-,44-,46-;24-,27+,36+,37-,38-,40-;20-,29-,30+;10-,11-,13-;8-/m00101/s1.

What are the key properties of tert-butyl (1R,3S,5R)-3-[17-[2-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-(methoxymethyl)pyrrolidin-2-yl]-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]-2-azabicyclo[3.1.0]hexane-2-carboxylate;tert-butyl (1R,3S,5R)-3-[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]-2-azabicyclo[3.1.0]hexane-2-carboxylate;(2R)-2-(methoxycarbonylamino)-2-phenylacetic acid;methyl N-[(2S)-1-[(2S,4S)-2-(5-bromo-1H-imidazol-2-yl)-4-(methoxymethyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(1R)-2-[(1R,3S,5R)-3-[17-[2-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-(methoxymethyl)pyrrolidin-2-yl]-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]-2-azabicyclo[3.1.0]hexan-2-yl]-1-phenylethyl]carbamate?

tert-butyl (1R,3S,5R)-3-[17-[2-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-(methoxymethyl)pyrrolidin-2-yl]-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]-2-azabicyclo[3.1.0]hexane-2-carboxylate;tert-butyl (1R,3S,5R)-3-[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]-2-azabicyclo[3.1.0]hexane-2-carboxylate;(2R)-2-(methoxycarbonylamino)-2-phenylacetic acid;methyl N-[(2S)-1-[(2S,4S)-2-(5-bromo-1H-imidazol-2-yl)-4-(methoxymethyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(1R)-2-[(1R,3S,5R)-3-[17-[2-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-(methoxymethyl)pyrrolidin-2-yl]-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]-2-azabicyclo[3.1.0]hexan-2-yl]-1-phenylethyl]carbamate has a molecular weight of 2860.00 g/mol, XLogP of 25.61, 31 rotatable bonds, 9 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (1R,3S,5R)-3-[17-[2-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-(methoxymethyl)pyrrolidin-2-yl]-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]-2-azabicyclo[3.1.0]hexane-2-carboxylate;tert-butyl (1R,3S,5R)-3-[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]-2-azabicyclo[3.1.0]hexane-2-carboxylate;(2R)-2-(methoxycarbonylamino)-2-phenylacetic acid;methyl N-[(2S)-1-[(2S,4S)-2-(5-bromo-1H-imidazol-2-yl)-4-(methoxymethyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(1R)-2-[(1R,3S,5R)-3-[17-[2-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-(methoxymethyl)pyrrolidin-2-yl]-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]-2-azabicyclo[3.1.0]hexan-2-yl]-1-phenylethyl]carbamate is sourced from PubChem (CID 159343966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).