tert-butyl (2S,4S)-4-(methoxymethyl)-2-[5-[6-[(2S)-1-(2-phenoxyacetyl)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]pyrrolidine-1-carboxylate;tert-butyl (2S,4S)-4-(methoxymethyl)-2-[5-[6-[(2S)-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]pyrrolidine-1-carboxylate;ethane;ethanol;methane;(3R)-3-methoxy-2-(methoxycarbonylamino)butanoic acid;methyl N-[(1R)-2-[(2S)-2-[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]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate;methyl N-[(1R)-2-[(2S)-2-[17-[2-[(2S,4S)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]-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]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate;methyl N-[(1R)-2-[(2S)-2-[17-[2-[(2S,4S)-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]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate

C234H265N31O38 — CID 161282116

About tert-butyl (2S,4S)-4-(methoxymethyl)-2-[5-[6-[(2S)-1-(2-phenoxyacetyl)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]pyrrolidine-1-carboxylate;tert-butyl (2S,4S)-4-(methoxymethyl)-2-[5-[6-[(2S)-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]pyrrolidine-1-carboxylate;ethane;ethanol;methane;(3R)-3-methoxy-2-(methoxycarbonylamino)butanoic acid;methyl N-[(1R)-2-[(2S)-2-[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]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate;methyl N-[(1R)-2-[(2S)-2-[17-[2-[(2S,4S)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]-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]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate;methyl N-[(1R)-2-[(2S)-2-[17-[2-[(2S,4S)-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]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate

tert-butyl (2S,4S)-4-(methoxymethyl)-2-[5-[6-[(2S)-1-(2-phenoxyacetyl)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]pyrrolidine-1-carboxylate;tert-butyl (2S,4S)-4-(methoxymethyl)-2-[5-[6-[(2S)-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]pyrrolidine-1-carboxylate;ethane;ethanol;methane;(3R)-3-methoxy-2-(methoxycarbonylamino)butanoic acid;methyl N-[(1R)-2-[(2S)-2-[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]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate;methyl N-[(1R)-2-[(2S)-2-[17-[2-[(2S,4S)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]-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]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate;methyl N-[(1R)-2-[(2S)-2-[17-[2-[(2S,4S)-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]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate (PubChem CID 161282116) has the molecular formula C234H265N31O38 and a molecular weight of 4119.87 g/mol. Its IUPAC name is tert-butyl (2S,4S)-4-(methoxymethyl)-2-[5-[6-[(2S)-1-(2-phenoxyacetyl)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]pyrrolidine-1-carboxylate;tert-butyl (2S,4S)-4-(methoxymethyl)-2-[5-[6-[(2S)-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]pyrrolidine-1-carboxylate;ethane;ethanol;methane;(3R)-3-methoxy-2-(methoxycarbonylamino)butanoic acid;methyl N-[(1R)-2-[(2S)-2-[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]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate;methyl N-[(1R)-2-[(2S)-2-[17-[2-[(2S,4S)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]-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]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate;methyl N-[(1R)-2-[(2S)-2-[17-[2-[(2S,4S)-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]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl (2S,4S)-4-(methoxymethyl)-2-[5-[6-[(2S)-1-(2-phenoxyacetyl)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]pyrrolidine-1-carboxylate;tert-butyl (2S,4S)-4-(methoxymethyl)-2-[5-[6-[(2S)-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]pyrrolidine-1-carboxylate;ethane;ethanol;methane;(3R)-3-methoxy-2-(methoxycarbonylamino)butanoic acid;methyl N-[(1R)-2-[(2S)-2-[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]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate;methyl N-[(1R)-2-[(2S)-2-[17-[2-[(2S,4S)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]-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]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate;methyl N-[(1R)-2-[(2S)-2-[17-[2-[(2S,4S)-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]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
• PubChem CID: 161282116
• Molecular Formula: C234H265N31O38
• Molecular Weight: 4119.87 g/mol
• Exact Mass: 4116.98
• IUPAC Name: tert-butyl (2S,4S)-4-(methoxymethyl)-2-[5-[6-[(2S)-1-(2-phenoxyacetyl)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]pyrrolidine-1-carboxylate;tert-butyl (2S,4S)-4-(methoxymethyl)-2-[5-[6-[(2S)-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]pyrrolidine-1-carboxylate;ethane;ethanol;methane;(3R)-3-methoxy-2-(methoxycarbonylamino)butanoic acid;methyl N-[(1R)-2-[(2S)-2-[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]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate;methyl N-[(1R)-2-[(2S)-2-[17-[2-[(2S,4S)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]-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]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate;methyl N-[(1R)-2-[(2S)-2-[17-[2-[(2S,4S)-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]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
• SMILES: C.CC.CCO.COC(=O)NC(C(=O)O)[C@@H](C)OC.COC[C@@H]1CN[C@H](c2ncc(-c3ccc4c(c3)COc3cc5c6c(ccc5cc3-4)N=C([C@@H]3CCCN3C(=O)[C@H](NC(=O)OC)c3ccccc3)C6)[nH]2)C1.COC[C@H]1C[C@@H](c2ncc(-c3ccc4c(c3)COc3cc5c6c(ccc5cc3-4)N=C([C@@H]3CCCN3)C6)[nH]2)N(C(=O)OC(C)(C)C)C1.COC[C@H]1C[C@@H](c2ncc(-c3ccc4c(c3)COc3cc5c6c(ccc5cc3-4)N=C([C@@H]3CCCN3C(=O)COc3ccccc3)C6)[nH]2)N(C(=O)OC(C)(C)C)C1.COC[C@H]1C[C@@H](c2ncc(-c3ccc4c(c3)COc3cc5c6c(ccc5cc3-4)N=C([C@@H]3CCCN3C(=O)[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(-c3ccc4c(c3)COc3cc5c6c(ccc5cc3-4)N=C([C@@H]3CCCN3C(=O)[C@H](NC(=O)OC)c3ccccc3)C6)[nH]2)N(C(=O)[C@@H](NC(=O)OC)[C@@H](C)OC)C1
• InChI: InChI=1S/C49H53N7O9.C49H53N7O8.C45H47N5O6.C42H42N6O5.C37H41N5O4.C7H13NO5.C2H6O.C2H6.CH4/c1-27(62-3)43(53-48(59)63-4)46(57)56-24-28(25-61-2)18-41(56)45-50-23-39(52-45)31-13-15-33-32(19-31)26-65-42-22-34-30(20-36(33)42)14-16-37-35(34)21-38(51-37)40-12-9-17-55(40)47(58)44(54-49(60)64-5)29-10-7-6-8-11-29;1-27(2)43(53-48(59)62-4)46(57)56-24-28(25-61-3)18-41(56)45-50-23-39(52-45)31-13-15-33-32(19-31)26-64-42-22-34-30(20-36(33)42)14-16-37-35(34)21-38(51-37)40-12-9-17-55(40)47(58)44(54-49(60)63-5)29-10-7-6-8-11-29;1-45(2,3)56-44(52)50-23-27(24-53-4)17-40(50)43-46-22-38(48-43)29-12-14-32-30(18-29)25-55-41-21-33-28(19-35(32)41)13-15-36-34(33)20-37(47-36)39-11-8-16-49(39)42(51)26-54-31-9-6-5-7-10-31;1-51-22-24-15-35(43-20-24)40-44-21-36(46-40)27-10-12-29-28(16-27)23-53-38-19-30-26(17-32(29)38)11-13-33-31(30)18-34(45-33)37-9-6-14-48(37)41(49)39(47-42(50)52-2)25-7-4-3-5-8-25;1-37(2,3)46-36(43)42-18-21(19-44-4)12-33(42)35-39-17-32(41-35)23-7-9-25-24(13-23)20-45-34-16-26-22(14-28(25)34)8-10-29-27(26)15-31(40-29)30-6-5-11-38-30;1-4(12-2)5(6(9)10)8-7(11)13-3;1-2-3;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);6-8,10-11,13-16,19-20,22-23,27-28,40-41,43-44H,9,12,17-18,21,24-26H2,1-5H3,(H,50,52)(H,53,59)(H,54,60);5-7,9-10,12-15,18-19,21-22,27,39-40H,8,11,16-17,20,23-26H2,1-4H3,(H,46,48);3-5,7-8,10-13,16-17,19,21,24,35,37,39,43H,6,9,14-15,18,20,22-23H2,1-2H3,(H,44,46)(H,47,50);7-10,13-14,16-17,21,30,33,38H,5-6,11-12,15,18-20H2,1-4H3,(H,39,41);4-5H,1-3H3,(H,8,11)(H,9,10);3H,2H2,1H3;1-2H3;1H4/t27-,28+,40+,41+,43+,44-;28-,40-,41-,43-,44+;27-,39-,40-;24-,35-,37-,39+;21-,30-,33-;4-,5?;;;/m100001.../s1
• InChIKey: VFFPTHODSLAFTH-BYVXBWOQSA-N
• XLogP: 38.07
• TPSA: 817.70 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 49
• Rotatable Bonds: 48
• Heavy Atoms: 303
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	4119.87
LogP ≤ 5	38.07
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	49

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4S)-4-(methoxymethyl)-2-[5-[6-[(2S)-1-(2-phenoxyacetyl)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]pyrrolidine-1-carboxylate;tert-butyl (2S,4S)-4-(methoxymethyl)-2-[5-[6-[(2S)-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]pyrrolidine-1-carboxylate;ethane;ethanol;methane;(3R)-3-methoxy-2-(methoxycarbonylamino)butanoic acid;methyl N-[(1R)-2-[(2S)-2-[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]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate;methyl N-[(1R)-2-[(2S)-2-[17-[2-[(2S,4S)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]-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]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate;methyl N-[(1R)-2-[(2S)-2-[17-[2-[(2S,4S)-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]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?

The IUPAC name of tert-butyl (2S,4S)-4-(methoxymethyl)-2-[5-[6-[(2S)-1-(2-phenoxyacetyl)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]pyrrolidine-1-carboxylate;tert-butyl (2S,4S)-4-(methoxymethyl)-2-[5-[6-[(2S)-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]pyrrolidine-1-carboxylate;ethane;ethanol;methane;(3R)-3-methoxy-2-(methoxycarbonylamino)butanoic acid;methyl N-[(1R)-2-[(2S)-2-[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]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate;methyl N-[(1R)-2-[(2S)-2-[17-[2-[(2S,4S)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]-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]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate;methyl N-[(1R)-2-[(2S)-2-[17-[2-[(2S,4S)-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]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate (CID 161282116) is tert-butyl (2S,4S)-4-(methoxymethyl)-2-[5-[6-[(2S)-1-(2-phenoxyacetyl)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]pyrrolidine-1-carboxylate;tert-butyl (2S,4S)-4-(methoxymethyl)-2-[5-[6-[(2S)-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]pyrrolidine-1-carboxylate;ethane;ethanol;methane;(3R)-3-methoxy-2-(methoxycarbonylamino)butanoic acid;methyl N-[(1R)-2-[(2S)-2-[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]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate;methyl N-[(1R)-2-[(2S)-2-[17-[2-[(2S,4S)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]-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]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate;methyl N-[(1R)-2-[(2S)-2-[17-[2-[(2S,4S)-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]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate.

What is the SMILES notation for tert-butyl (2S,4S)-4-(methoxymethyl)-2-[5-[6-[(2S)-1-(2-phenoxyacetyl)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]pyrrolidine-1-carboxylate;tert-butyl (2S,4S)-4-(methoxymethyl)-2-[5-[6-[(2S)-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]pyrrolidine-1-carboxylate;ethane;ethanol;methane;(3R)-3-methoxy-2-(methoxycarbonylamino)butanoic acid;methyl N-[(1R)-2-[(2S)-2-[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]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate;methyl N-[(1R)-2-[(2S)-2-[17-[2-[(2S,4S)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]-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]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate;methyl N-[(1R)-2-[(2S)-2-[17-[2-[(2S,4S)-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]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?

The canonical SMILES for tert-butyl (2S,4S)-4-(methoxymethyl)-2-[5-[6-[(2S)-1-(2-phenoxyacetyl)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]pyrrolidine-1-carboxylate;tert-butyl (2S,4S)-4-(methoxymethyl)-2-[5-[6-[(2S)-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]pyrrolidine-1-carboxylate;ethane;ethanol;methane;(3R)-3-methoxy-2-(methoxycarbonylamino)butanoic acid;methyl N-[(1R)-2-[(2S)-2-[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]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate;methyl N-[(1R)-2-[(2S)-2-[17-[2-[(2S,4S)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]-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]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate;methyl N-[(1R)-2-[(2S)-2-[17-[2-[(2S,4S)-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]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate is C.CC.CCO.COC(=O)NC(C(=O)O)[C@@H](C)OC.COC[C@@H]1CN[C@H](c2ncc(-c3ccc4c(c3)COc3cc5c6c(ccc5cc3-4)N=C([C@@H]3CCCN3C(=O)[C@H](NC(=O)OC)c3ccccc3)C6)[nH]2)C1.COC[C@H]1C[C@@H](c2ncc(-c3ccc4c(c3)COc3cc5c6c(ccc5cc3-4)N=C([C@@H]3CCCN3)C6)[nH]2)N(C(=O)OC(C)(C)C)C1.COC[C@H]1C[C@@H](c2ncc(-c3ccc4c(c3)COc3cc5c6c(ccc5cc3-4)N=C([C@@H]3CCCN3C(=O)COc3ccccc3)C6)[nH]2)N(C(=O)OC(C)(C)C)C1.COC[C@H]1C[C@@H](c2ncc(-c3ccc4c(c3)COc3cc5c6c(ccc5cc3-4)N=C([C@@H]3CCCN3C(=O)[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(-c3ccc4c(c3)COc3cc5c6c(ccc5cc3-4)N=C([C@@H]3CCCN3C(=O)[C@H](NC(=O)OC)c3ccccc3)C6)[nH]2)N(C(=O)[C@@H](NC(=O)OC)[C@@H](C)OC)C1.

What is the InChIKey of tert-butyl (2S,4S)-4-(methoxymethyl)-2-[5-[6-[(2S)-1-(2-phenoxyacetyl)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]pyrrolidine-1-carboxylate;tert-butyl (2S,4S)-4-(methoxymethyl)-2-[5-[6-[(2S)-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]pyrrolidine-1-carboxylate;ethane;ethanol;methane;(3R)-3-methoxy-2-(methoxycarbonylamino)butanoic acid;methyl N-[(1R)-2-[(2S)-2-[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]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate;methyl N-[(1R)-2-[(2S)-2-[17-[2-[(2S,4S)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]-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]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate;methyl N-[(1R)-2-[(2S)-2-[17-[2-[(2S,4S)-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]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?

The InChIKey is VFFPTHODSLAFTH-BYVXBWOQSA-N. The full InChI is InChI=1S/C49H53N7O9.C49H53N7O8.C45H47N5O6.C42H42N6O5.C37H41N5O4.C7H13NO5.C2H6O.C2H6.CH4/c1-27(62-3)43(53-48(59)63-4)46(57)56-24-28(25-61-2)18-41(56)45-50-23-39(52-45)31-13-15-33-32(19-31)26-65-42-22-34-30(20-36(33)42)14-16-37-35(34)21-38(51-37)40-12-9-17-55(40)47(58)44(54-49(60)64-5)29-10-7-6-8-11-29;1-27(2)43(53-48(59)62-4)46(57)56-24-28(25-61-3)18-41(56)45-50-23-39(52-45)31-13-15-33-32(19-31)26-64-42-22-34-30(20-36(33)42)14-16-37-35(34)21-38(51-37)40-12-9-17-55(40)47(58)44(54-49(60)63-5)29-10-7-6-8-11-29;1-45(2,3)56-44(52)50-23-27(24-53-4)17-40(50)43-46-22-38(48-43)29-12-14-32-30(18-29)25-55-41-21-33-28(19-35(32)41)13-15-36-34(33)20-37(47-36)39-11-8-16-49(39)42(51)26-54-31-9-6-5-7-10-31;1-51-22-24-15-35(43-20-24)40-44-21-36(46-40)27-10-12-29-28(16-27)23-53-38-19-30-26(17-32(29)38)11-13-33-31(30)18-34(45-33)37-9-6-14-48(37)41(49)39(47-42(50)52-2)25-7-4-3-5-8-25;1-37(2,3)46-36(43)42-18-21(19-44-4)12-33(42)35-39-17-32(41-35)23-7-9-25-24(13-23)20-45-34-16-26-22(14-28(25)34)8-10-29-27(26)15-31(40-29)30-6-5-11-38-30;1-4(12-2)5(6(9)10)8-7(11)13-3;1-2-3;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);6-8,10-11,13-16,19-20,22-23,27-28,40-41,43-44H,9,12,17-18,21,24-26H2,1-5H3,(H,50,52)(H,53,59)(H,54,60);5-7,9-10,12-15,18-19,21-22,27,39-40H,8,11,16-17,20,23-26H2,1-4H3,(H,46,48);3-5,7-8,10-13,16-17,19,21,24,35,37,39,43H,6,9,14-15,18,20,22-23H2,1-2H3,(H,44,46)(H,47,50);7-10,13-14,16-17,21,30,33,38H,5-6,11-12,15,18-20H2,1-4H3,(H,39,41);4-5H,1-3H3,(H,8,11)(H,9,10);3H,2H2,1H3;1-2H3;1H4/t27-,28+,40+,41+,43+,44-;28-,40-,41-,43-,44+;27-,39-,40-;24-,35-,37-,39+;21-,30-,33-;4-,5?;;;/m100001.../s1.

What are the key properties of tert-butyl (2S,4S)-4-(methoxymethyl)-2-[5-[6-[(2S)-1-(2-phenoxyacetyl)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]pyrrolidine-1-carboxylate;tert-butyl (2S,4S)-4-(methoxymethyl)-2-[5-[6-[(2S)-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]pyrrolidine-1-carboxylate;ethane;ethanol;methane;(3R)-3-methoxy-2-(methoxycarbonylamino)butanoic acid;methyl N-[(1R)-2-[(2S)-2-[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]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate;methyl N-[(1R)-2-[(2S)-2-[17-[2-[(2S,4S)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]-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]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate;methyl N-[(1R)-2-[(2S)-2-[17-[2-[(2S,4S)-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]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?

tert-butyl (2S,4S)-4-(methoxymethyl)-2-[5-[6-[(2S)-1-(2-phenoxyacetyl)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]pyrrolidine-1-carboxylate;tert-butyl (2S,4S)-4-(methoxymethyl)-2-[5-[6-[(2S)-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]pyrrolidine-1-carboxylate;ethane;ethanol;methane;(3R)-3-methoxy-2-(methoxycarbonylamino)butanoic acid;methyl N-[(1R)-2-[(2S)-2-[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]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate;methyl N-[(1R)-2-[(2S)-2-[17-[2-[(2S,4S)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]-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]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate;methyl N-[(1R)-2-[(2S)-2-[17-[2-[(2S,4S)-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]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate has a molecular weight of 4119.87 g/mol, XLogP of 38.07, 48 rotatable bonds, 15 hydrogen bond donors, and 49 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S,4S)-4-(methoxymethyl)-2-[5-[6-[(2S)-1-(2-phenoxyacetyl)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]pyrrolidine-1-carboxylate;tert-butyl (2S,4S)-4-(methoxymethyl)-2-[5-[6-[(2S)-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]pyrrolidine-1-carboxylate;ethane;ethanol;methane;(3R)-3-methoxy-2-(methoxycarbonylamino)butanoic acid;methyl N-[(1R)-2-[(2S)-2-[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]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate;methyl N-[(1R)-2-[(2S)-2-[17-[2-[(2S,4S)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]-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]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate;methyl N-[(1R)-2-[(2S)-2-[17-[2-[(2S,4S)-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]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate is sourced from PubChem (CID 161282116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).