tert-butyl (2S,4S)-2-(5-bromo-1H-imidazol-2-yl)-4-methylpyrrolidine-1-carboxylate;tert-butyl (2S,4S)-2-[17-[2-[(4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylpentanoyl]-4-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaen-6-yl]-4-(methoxymethyl)pyrrolidine-1-carboxylate;tert-butyl (2S,4S)-4-(methoxymethyl)-2-[17-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaen-6-yl]pyrrolidine-1-carboxylate;methane;(2S)-2-(methoxycarbonylamino)-3-methylpentanoic acid;2-(methoxycarbonylamino)-2-phenylacetic acid;methyl N-[(2S,3S)-1-[(2S,4S)-2-(5-bromo-1H-imidazol-2-yl)-4-methylpyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamate;methyl N-[(1R)-2-[(2S,4S)-2-[17-[2-[(4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylpentanoyl]-4-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaen-6-yl]-4-(methoxymethyl)pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate

C180H236BBr2N27O34 — CID 161046746

About tert-butyl (2S,4S)-2-(5-bromo-1H-imidazol-2-yl)-4-methylpyrrolidine-1-carboxylate;tert-butyl (2S,4S)-2-[17-[2-[(4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylpentanoyl]-4-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaen-6-yl]-4-(methoxymethyl)pyrrolidine-1-carboxylate;tert-butyl (2S,4S)-4-(methoxymethyl)-2-[17-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaen-6-yl]pyrrolidine-1-carboxylate;methane;(2S)-2-(methoxycarbonylamino)-3-methylpentanoic acid;2-(methoxycarbonylamino)-2-phenylacetic acid;methyl N-[(2S,3S)-1-[(2S,4S)-2-(5-bromo-1H-imidazol-2-yl)-4-methylpyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamate;methyl N-[(1R)-2-[(2S,4S)-2-[17-[2-[(4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylpentanoyl]-4-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaen-6-yl]-4-(methoxymethyl)pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate

tert-butyl (2S,4S)-2-(5-bromo-1H-imidazol-2-yl)-4-methylpyrrolidine-1-carboxylate;tert-butyl (2S,4S)-2-[17-[2-[(4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylpentanoyl]-4-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaen-6-yl]-4-(methoxymethyl)pyrrolidine-1-carboxylate;tert-butyl (2S,4S)-4-(methoxymethyl)-2-[17-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaen-6-yl]pyrrolidine-1-carboxylate;methane;(2S)-2-(methoxycarbonylamino)-3-methylpentanoic acid;2-(methoxycarbonylamino)-2-phenylacetic acid;methyl N-[(2S,3S)-1-[(2S,4S)-2-(5-bromo-1H-imidazol-2-yl)-4-methylpyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamate;methyl N-[(1R)-2-[(2S,4S)-2-[17-[2-[(4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylpentanoyl]-4-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaen-6-yl]-4-(methoxymethyl)pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate (PubChem CID 161046746) has the molecular formula C180H236BBr2N27O34 and a molecular weight of 3492.64 g/mol. Its IUPAC name is tert-butyl (2S,4S)-2-(5-bromo-1H-imidazol-2-yl)-4-methylpyrrolidine-1-carboxylate;tert-butyl (2S,4S)-2-[17-[2-[(4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylpentanoyl]-4-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaen-6-yl]-4-(methoxymethyl)pyrrolidine-1-carboxylate;tert-butyl (2S,4S)-4-(methoxymethyl)-2-[17-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaen-6-yl]pyrrolidine-1-carboxylate;methane;(2S)-2-(methoxycarbonylamino)-3-methylpentanoic acid;2-(methoxycarbonylamino)-2-phenylacetic acid;methyl N-[(2S,3S)-1-[(2S,4S)-2-(5-bromo-1H-imidazol-2-yl)-4-methylpyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamate;methyl N-[(1R)-2-[(2S,4S)-2-[17-[2-[(4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylpentanoyl]-4-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaen-6-yl]-4-(methoxymethyl)pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl (2S,4S)-2-(5-bromo-1H-imidazol-2-yl)-4-methylpyrrolidine-1-carboxylate;tert-butyl (2S,4S)-2-[17-[2-[(4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylpentanoyl]-4-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaen-6-yl]-4-(methoxymethyl)pyrrolidine-1-carboxylate;tert-butyl (2S,4S)-4-(methoxymethyl)-2-[17-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaen-6-yl]pyrrolidine-1-carboxylate;methane;(2S)-2-(methoxycarbonylamino)-3-methylpentanoic acid;2-(methoxycarbonylamino)-2-phenylacetic acid;methyl N-[(2S,3S)-1-[(2S,4S)-2-(5-bromo-1H-imidazol-2-yl)-4-methylpyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamate;methyl N-[(1R)-2-[(2S,4S)-2-[17-[2-[(4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylpentanoyl]-4-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaen-6-yl]-4-(methoxymethyl)pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
• PubChem CID: 161046746
• Molecular Formula: C180H236BBr2N27O34
• Molecular Weight: 3492.64 g/mol
• Exact Mass: 3488.60
• IUPAC Name: tert-butyl (2S,4S)-2-(5-bromo-1H-imidazol-2-yl)-4-methylpyrrolidine-1-carboxylate;tert-butyl (2S,4S)-2-[17-[2-[(4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylpentanoyl]-4-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaen-6-yl]-4-(methoxymethyl)pyrrolidine-1-carboxylate;tert-butyl (2S,4S)-4-(methoxymethyl)-2-[17-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaen-6-yl]pyrrolidine-1-carboxylate;methane;(2S)-2-(methoxycarbonylamino)-3-methylpentanoic acid;2-(methoxycarbonylamino)-2-phenylacetic acid;methyl N-[(2S,3S)-1-[(2S,4S)-2-(5-bromo-1H-imidazol-2-yl)-4-methylpyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamate;methyl N-[(1R)-2-[(2S,4S)-2-[17-[2-[(4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylpentanoyl]-4-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaen-6-yl]-4-(methoxymethyl)pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
• SMILES: C.C.C.CCC(C)[C@H](NC(=O)OC)C(=O)N1C[C@@H](C)CC1c1ncc(-c2ccc3c(c2)COc2cc4c(ccc5[nH]c([C@@H]6C[C@H](COC)CN6C(=O)OC(C)(C)C)nc54)cc2-3)[nH]1.CCC(C)[C@H](NC(=O)OC)C(=O)N1C[C@@H](C)CC1c1ncc(-c2ccc3c(c2)COc2cc4c(ccc5[nH]c([C@@H]6C[C@H](COC)CN6C(=O)[C@H](NC(=O)OC)c6ccccc6)nc54)cc2-3)[nH]1.CCC(C)[C@H](NC(=O)OC)C(=O)O.CC[C@H](C)[C@H](NC(=O)OC)C(=O)N1C[C@@H](C)C[C@H]1c1ncc(Br)[nH]1.COC(=O)NC(C(=O)O)c1ccccc1.COC[C@H]1C[C@@H](c2nc3c(ccc4cc5c(cc43)OCc3cc(B4OC(C)(C)C(C)(C)O4)ccc3-5)[nH]2)N(C(=O)OC(C)(C)C)C1.C[C@H]1C[C@@H](c2ncc(Br)[nH]2)N(C(=O)OC(C)(C)C)C1
• InChI: InChI=1S/C50H56N8O8.C45H55N7O7.C35H42BN3O6.C16H25BrN4O3.C13H20BrN3O2.C10H11NO4.C8H15NO4.3CH4/c1-7-28(3)42(55-49(61)64-5)47(59)57-23-27(2)17-39(57)45-51-22-38(53-45)32-13-15-34-33(19-32)26-66-41-21-35-31(20-36(34)41)14-16-37-44(35)54-46(52-37)40-18-29(25-63-4)24-58(40)48(60)43(56-50(62)65-6)30-11-9-8-10-12-30;1-9-25(3)38(50-43(54)57-8)42(53)51-20-24(2)14-35(51)40-46-19-34(48-40)28-10-12-30-29(16-28)23-58-37-18-31-27(17-32(30)37)11-13-33-39(31)49-41(47-33)36-15-26(22-56-7)21-52(36)44(55)59-45(4,5)6;1-33(2,3)43-32(40)39-17-20(18-41-8)13-28(39)31-37-27-12-9-21-15-26-24-11-10-23(36-44-34(4,5)35(6,7)45-36)14-22(24)19-42-29(26)16-25(21)30(27)38-31;1-5-10(3)13(20-16(23)24-4)15(22)21-8-9(2)6-11(21)14-18-7-12(17)19-14;1-8-5-9(11-15-6-10(14)16-11)17(7-8)12(18)19-13(2,3)4;1-15-10(14)11-8(9(12)13)7-5-3-2-4-6-7;1-4-5(2)6(7(10)11)9-8(12)13-3;;;/h8-16,19-22,27-29,39-40,42-43H,7,17-18,23-26H2,1-6H3,(H,51,53)(H,52,54)(H,55,61)(H,56,62);10-13,16-19,24-26,35-36,38H,9,14-15,20-23H2,1-8H3,(H,46,48)(H,47,49)(H,50,54);9-12,14-16,20,28H,13,17-19H2,1-8H3,(H,37,38);7,9-11,13H,5-6,8H2,1-4H3,(H,18,19)(H,20,23);6,8-9H,5,7H2,1-4H3,(H,15,16);2-6,8H,1H3,(H,11,14)(H,12,13);5-6H,4H2,1-3H3,(H,9,12)(H,10,11);3*1H4/t27-,28?,29-,39?,40-,42-,43+;24-,25?,26-,35?,36-,38-;20-,28-;9-,10-,11-,13-;8-,9-;;5?,6-;;;/m00000.0.../s1
• InChIKey: UBPDIBBIAWXKPP-HKMFBPOXSA-N
• XLogP: 33.05
• TPSA: 749.04 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 39
• Rotatable Bonds: 38
• Heavy Atoms: 244
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3492.64
LogP ≤ 5	33.05
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	39

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4S)-2-(5-bromo-1H-imidazol-2-yl)-4-methylpyrrolidine-1-carboxylate;tert-butyl (2S,4S)-2-[17-[2-[(4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylpentanoyl]-4-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaen-6-yl]-4-(methoxymethyl)pyrrolidine-1-carboxylate;tert-butyl (2S,4S)-4-(methoxymethyl)-2-[17-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaen-6-yl]pyrrolidine-1-carboxylate;methane;(2S)-2-(methoxycarbonylamino)-3-methylpentanoic acid;2-(methoxycarbonylamino)-2-phenylacetic acid;methyl N-[(2S,3S)-1-[(2S,4S)-2-(5-bromo-1H-imidazol-2-yl)-4-methylpyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamate;methyl N-[(1R)-2-[(2S,4S)-2-[17-[2-[(4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylpentanoyl]-4-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaen-6-yl]-4-(methoxymethyl)pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?

The IUPAC name of tert-butyl (2S,4S)-2-(5-bromo-1H-imidazol-2-yl)-4-methylpyrrolidine-1-carboxylate;tert-butyl (2S,4S)-2-[17-[2-[(4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylpentanoyl]-4-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaen-6-yl]-4-(methoxymethyl)pyrrolidine-1-carboxylate;tert-butyl (2S,4S)-4-(methoxymethyl)-2-[17-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaen-6-yl]pyrrolidine-1-carboxylate;methane;(2S)-2-(methoxycarbonylamino)-3-methylpentanoic acid;2-(methoxycarbonylamino)-2-phenylacetic acid;methyl N-[(2S,3S)-1-[(2S,4S)-2-(5-bromo-1H-imidazol-2-yl)-4-methylpyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamate;methyl N-[(1R)-2-[(2S,4S)-2-[17-[2-[(4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylpentanoyl]-4-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaen-6-yl]-4-(methoxymethyl)pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate (CID 161046746) is tert-butyl (2S,4S)-2-(5-bromo-1H-imidazol-2-yl)-4-methylpyrrolidine-1-carboxylate;tert-butyl (2S,4S)-2-[17-[2-[(4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylpentanoyl]-4-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaen-6-yl]-4-(methoxymethyl)pyrrolidine-1-carboxylate;tert-butyl (2S,4S)-4-(methoxymethyl)-2-[17-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaen-6-yl]pyrrolidine-1-carboxylate;methane;(2S)-2-(methoxycarbonylamino)-3-methylpentanoic acid;2-(methoxycarbonylamino)-2-phenylacetic acid;methyl N-[(2S,3S)-1-[(2S,4S)-2-(5-bromo-1H-imidazol-2-yl)-4-methylpyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamate;methyl N-[(1R)-2-[(2S,4S)-2-[17-[2-[(4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylpentanoyl]-4-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaen-6-yl]-4-(methoxymethyl)pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate.

What is the SMILES notation for tert-butyl (2S,4S)-2-(5-bromo-1H-imidazol-2-yl)-4-methylpyrrolidine-1-carboxylate;tert-butyl (2S,4S)-2-[17-[2-[(4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylpentanoyl]-4-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaen-6-yl]-4-(methoxymethyl)pyrrolidine-1-carboxylate;tert-butyl (2S,4S)-4-(methoxymethyl)-2-[17-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaen-6-yl]pyrrolidine-1-carboxylate;methane;(2S)-2-(methoxycarbonylamino)-3-methylpentanoic acid;2-(methoxycarbonylamino)-2-phenylacetic acid;methyl N-[(2S,3S)-1-[(2S,4S)-2-(5-bromo-1H-imidazol-2-yl)-4-methylpyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamate;methyl N-[(1R)-2-[(2S,4S)-2-[17-[2-[(4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylpentanoyl]-4-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaen-6-yl]-4-(methoxymethyl)pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?

The canonical SMILES for tert-butyl (2S,4S)-2-(5-bromo-1H-imidazol-2-yl)-4-methylpyrrolidine-1-carboxylate;tert-butyl (2S,4S)-2-[17-[2-[(4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylpentanoyl]-4-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaen-6-yl]-4-(methoxymethyl)pyrrolidine-1-carboxylate;tert-butyl (2S,4S)-4-(methoxymethyl)-2-[17-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaen-6-yl]pyrrolidine-1-carboxylate;methane;(2S)-2-(methoxycarbonylamino)-3-methylpentanoic acid;2-(methoxycarbonylamino)-2-phenylacetic acid;methyl N-[(2S,3S)-1-[(2S,4S)-2-(5-bromo-1H-imidazol-2-yl)-4-methylpyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamate;methyl N-[(1R)-2-[(2S,4S)-2-[17-[2-[(4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylpentanoyl]-4-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaen-6-yl]-4-(methoxymethyl)pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate is C.C.C.CCC(C)[C@H](NC(=O)OC)C(=O)N1C[C@@H](C)CC1c1ncc(-c2ccc3c(c2)COc2cc4c(ccc5[nH]c([C@@H]6C[C@H](COC)CN6C(=O)OC(C)(C)C)nc54)cc2-3)[nH]1.CCC(C)[C@H](NC(=O)OC)C(=O)N1C[C@@H](C)CC1c1ncc(-c2ccc3c(c2)COc2cc4c(ccc5[nH]c([C@@H]6C[C@H](COC)CN6C(=O)[C@H](NC(=O)OC)c6ccccc6)nc54)cc2-3)[nH]1.CCC(C)[C@H](NC(=O)OC)C(=O)O.CC[C@H](C)[C@H](NC(=O)OC)C(=O)N1C[C@@H](C)C[C@H]1c1ncc(Br)[nH]1.COC(=O)NC(C(=O)O)c1ccccc1.COC[C@H]1C[C@@H](c2nc3c(ccc4cc5c(cc43)OCc3cc(B4OC(C)(C)C(C)(C)O4)ccc3-5)[nH]2)N(C(=O)OC(C)(C)C)C1.C[C@H]1C[C@@H](c2ncc(Br)[nH]2)N(C(=O)OC(C)(C)C)C1.

What is the InChIKey of tert-butyl (2S,4S)-2-(5-bromo-1H-imidazol-2-yl)-4-methylpyrrolidine-1-carboxylate;tert-butyl (2S,4S)-2-[17-[2-[(4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylpentanoyl]-4-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaen-6-yl]-4-(methoxymethyl)pyrrolidine-1-carboxylate;tert-butyl (2S,4S)-4-(methoxymethyl)-2-[17-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaen-6-yl]pyrrolidine-1-carboxylate;methane;(2S)-2-(methoxycarbonylamino)-3-methylpentanoic acid;2-(methoxycarbonylamino)-2-phenylacetic acid;methyl N-[(2S,3S)-1-[(2S,4S)-2-(5-bromo-1H-imidazol-2-yl)-4-methylpyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamate;methyl N-[(1R)-2-[(2S,4S)-2-[17-[2-[(4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylpentanoyl]-4-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaen-6-yl]-4-(methoxymethyl)pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?

The InChIKey is UBPDIBBIAWXKPP-HKMFBPOXSA-N. The full InChI is InChI=1S/C50H56N8O8.C45H55N7O7.C35H42BN3O6.C16H25BrN4O3.C13H20BrN3O2.C10H11NO4.C8H15NO4.3CH4/c1-7-28(3)42(55-49(61)64-5)47(59)57-23-27(2)17-39(57)45-51-22-38(53-45)32-13-15-34-33(19-32)26-66-41-21-35-31(20-36(34)41)14-16-37-44(35)54-46(52-37)40-18-29(25-63-4)24-58(40)48(60)43(56-50(62)65-6)30-11-9-8-10-12-30;1-9-25(3)38(50-43(54)57-8)42(53)51-20-24(2)14-35(51)40-46-19-34(48-40)28-10-12-30-29(16-28)23-58-37-18-31-27(17-32(30)37)11-13-33-39(31)49-41(47-33)36-15-26(22-56-7)21-52(36)44(55)59-45(4,5)6;1-33(2,3)43-32(40)39-17-20(18-41-8)13-28(39)31-37-27-12-9-21-15-26-24-11-10-23(36-44-34(4,5)35(6,7)45-36)14-22(24)19-42-29(26)16-25(21)30(27)38-31;1-5-10(3)13(20-16(23)24-4)15(22)21-8-9(2)6-11(21)14-18-7-12(17)19-14;1-8-5-9(11-15-6-10(14)16-11)17(7-8)12(18)19-13(2,3)4;1-15-10(14)11-8(9(12)13)7-5-3-2-4-6-7;1-4-5(2)6(7(10)11)9-8(12)13-3;;;/h8-16,19-22,27-29,39-40,42-43H,7,17-18,23-26H2,1-6H3,(H,51,53)(H,52,54)(H,55,61)(H,56,62);10-13,16-19,24-26,35-36,38H,9,14-15,20-23H2,1-8H3,(H,46,48)(H,47,49)(H,50,54);9-12,14-16,20,28H,13,17-19H2,1-8H3,(H,37,38);7,9-11,13H,5-6,8H2,1-4H3,(H,18,19)(H,20,23);6,8-9H,5,7H2,1-4H3,(H,15,16);2-6,8H,1H3,(H,11,14)(H,12,13);5-6H,4H2,1-3H3,(H,9,12)(H,10,11);3*1H4/t27-,28?,29-,39?,40-,42-,43+;24-,25?,26-,35?,36-,38-;20-,28-;9-,10-,11-,13-;8-,9-;;5?,6-;;;/m00000.0.../s1.

What are the key properties of tert-butyl (2S,4S)-2-(5-bromo-1H-imidazol-2-yl)-4-methylpyrrolidine-1-carboxylate;tert-butyl (2S,4S)-2-[17-[2-[(4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylpentanoyl]-4-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaen-6-yl]-4-(methoxymethyl)pyrrolidine-1-carboxylate;tert-butyl (2S,4S)-4-(methoxymethyl)-2-[17-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaen-6-yl]pyrrolidine-1-carboxylate;methane;(2S)-2-(methoxycarbonylamino)-3-methylpentanoic acid;2-(methoxycarbonylamino)-2-phenylacetic acid;methyl N-[(2S,3S)-1-[(2S,4S)-2-(5-bromo-1H-imidazol-2-yl)-4-methylpyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamate;methyl N-[(1R)-2-[(2S,4S)-2-[17-[2-[(4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylpentanoyl]-4-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaen-6-yl]-4-(methoxymethyl)pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?

tert-butyl (2S,4S)-2-(5-bromo-1H-imidazol-2-yl)-4-methylpyrrolidine-1-carboxylate;tert-butyl (2S,4S)-2-[17-[2-[(4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylpentanoyl]-4-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaen-6-yl]-4-(methoxymethyl)pyrrolidine-1-carboxylate;tert-butyl (2S,4S)-4-(methoxymethyl)-2-[17-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaen-6-yl]pyrrolidine-1-carboxylate;methane;(2S)-2-(methoxycarbonylamino)-3-methylpentanoic acid;2-(methoxycarbonylamino)-2-phenylacetic acid;methyl N-[(2S,3S)-1-[(2S,4S)-2-(5-bromo-1H-imidazol-2-yl)-4-methylpyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamate;methyl N-[(1R)-2-[(2S,4S)-2-[17-[2-[(4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylpentanoyl]-4-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaen-6-yl]-4-(methoxymethyl)pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate has a molecular weight of 3492.64 g/mol, XLogP of 33.05, 38 rotatable bonds, 15 hydrogen bond donors, and 39 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S,4S)-2-(5-bromo-1H-imidazol-2-yl)-4-methylpyrrolidine-1-carboxylate;tert-butyl (2S,4S)-2-[17-[2-[(4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylpentanoyl]-4-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaen-6-yl]-4-(methoxymethyl)pyrrolidine-1-carboxylate;tert-butyl (2S,4S)-4-(methoxymethyl)-2-[17-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaen-6-yl]pyrrolidine-1-carboxylate;methane;(2S)-2-(methoxycarbonylamino)-3-methylpentanoic acid;2-(methoxycarbonylamino)-2-phenylacetic acid;methyl N-[(2S,3S)-1-[(2S,4S)-2-(5-bromo-1H-imidazol-2-yl)-4-methylpyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamate;methyl N-[(1R)-2-[(2S,4S)-2-[17-[2-[(4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylpentanoyl]-4-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaen-6-yl]-4-(methoxymethyl)pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate is sourced from PubChem (CID 161046746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).