benzyl 4-[5-[1-ethyl-3-(3-hydroxy-2,2-dimethylpropyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-2-yl]-6-[(1S)-1-methoxyethyl]-3-pyridinyl]piperazine-1-carboxylate;benzyl 4-[5-[(6S,7S,13S)-21-ethyl-6,17,17-trimethyl-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,5(28),19,22(26),23-hexaen-20-yl]-6-[(1S)-1-methoxyethyl]-3-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate;(2S,3S)-3-(4-bromo-1,3-thiazol-2-yl)-3-ethoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;(3S)-1-[(2S,3S)-3-(4-bromo-1,3-thiazol-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]diazinane-3-carboxylic acid;[3-[1-ethyl-2-[2-[(1S)-1-methoxyethyl]-5-(1-phenylmethoxycarbonyl-3,6-dihydro-2H-pyridin-4-yl)-3-pyridinyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-3-yl]-2,2-dimethylpropyl] (3S)-1-[(2S,3S)-3-(4-bromo-1,3-thiazol-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]diazinane-3-carboxylate;methyl (3S)-1-[(2S,3S)-3-(4-bromo-1,3-thiazol-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]diazinane-3-carboxylate;methyl (3S)-diazinane-3-carboxylate

C207H280B2Br4N30O41S5 — CID 165075761

IUPACbenzyl 4-[5-[1-ethyl-3-(3-hydroxy-2,2-dimethylpropyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-2-yl]-6-[(1S)-1-methoxyethyl]-3-pyridinyl]piperazine-1-carboxylate;benzyl 4-[5-[(6S,7S,13S)-21-ethyl-6,17,17-trimethyl-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,5(28),19,22(26),23-hexaen-20-yl]-6-[(1S)-1-methoxyethyl]-3-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate;(2S,3S)-3-(4-bromo-1,3-thiazol-2-yl)-3-ethoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;(3S)-1-[(2S,3S)-3-(4-bromo-1,3-thiazol-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]diazinane-3-carboxylic acid;[3-[1-ethyl-2-[2-[(1S)-1-methoxyethyl]-5-(1-phenylmethoxycarbonyl-3,6-dihydro-2H-pyridin-4-yl)-3-pyridinyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-3-yl]-2,2-dimethylpropyl] (3S)-1-[(2S,3S)-3-(4-bromo-1,3-thiazol-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]diazinane-3-carboxylate;methyl (3S)-1-[(2S,3S)-3-(4-bromo-1,3-thiazol-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]diazinane-3-carboxylate;methyl (3S)-diazinane-3-carboxylate
SMILESCCO[C@H](c1nc(Br)cs1)[C@H](NC(=O)OC(C)(C)C)C(=O)O.CCn1c(-c2cc(C3=CCN(C(=O)OCc4ccccc4)CC3)cnc2[C@H](C)OC)c(CC(C)(C)COC(=O)[C@@H]2CCCN(C(=O)[C@@H](NC(=O)OC(C)(C)C)[C@H](C)c3nc(Br)cs3)N2)c2cc(B3OC(C)(C)C(C)(C)O3)ccc21.CCn1c(-c2cc(C3=CCN(C(=O)OCc4ccccc4)CC3)cnc2[C@H](C)OC)c2c3cc(ccc31)-c1csc(n1)[C@@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC[C@H](N1)C(=O)OCC(C)(C)C2.CCn1c(-c2cc(N3CCN(C(=O)OCc4ccccc4)CC3)cnc2[C@H](C)OC)c(CC(C)(C)CO)c2cc(B3OC(C)(C)C(C)(C)O3)ccc21.COC(=O)[C@@H]1CCCN(C(=O)[C@@H](NC(=O)OC(C)(C)C)[C@H](C)c2nc(Br)cs2)N1.COC(=O)[C@@H]1CCCNN1.C[C@H](c1nc(Br)cs1)[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC[C@@H](C(=O)O)N1
InChIInChI=1S/C59H77BBrN7O10S.C53H65N7O8S.C41H55BN4O6.C18H27BrN4O5S.C17H25BrN4O5S.C13H19BrN2O5S.C6H12N2O2/c1-14-67-46-23-22-41(60-77-58(9,10)59(11,12)78-60)30-42(46)44(50(67)43-29-40(32-62-49(43)37(3)73-13)39-24-27-66(28-25-39)55(72)74-33-38-19-16-15-17-20-38)31-57(7,8)35-75-53(70)45-21-18-26-68(65-45)52(69)48(64-54(71)76-56(4,5)6)36(2)51-63-47(61)34-79-51;1-10-59-43-19-18-36-25-38(43)40(46(59)39-26-37(28-54-45(39)33(3)65-9)35-20-23-58(24-21-35)51(64)66-29-34-15-12-11-13-16-34)27-53(7,8)31-67-49(62)41-17-14-22-60(57-41)48(61)44(56-50(63)68-52(4,5)6)32(2)47-55-42(36)30-69-47;1-10-46-35-17-16-30(42-51-40(5,6)41(7,8)52-42)22-32(35)34(24-39(3,4)27-47)37(46)33-23-31(25-43-36(33)28(2)49-9)44-18-20-45(21-19-44)38(48)50-26-29-14-12-11-13-15-29;1-10(14-20-12(19)9-29-14)13(21-17(26)28-18(2,3)4)15(24)23-8-6-7-11(22-23)16(25)27-5;1-9(13-19-11(18)8-28-13)12(20-16(26)27-17(2,3)4)14(23)22-7-5-6-10(21-22)15(24)25;1-5-20-9(10-15-7(14)6-22-10)8(11(17)18)16-12(19)21-13(2,3)4;1-10-6(9)5-3-2-4-7-8-5/h15-17,19-20,22-24,29-30,32,34,36-37,45,48,65H,14,18,21,25-28,31,33,35H2,1-13H3,(H,64,71);11-13,15-16,18-20,25-26,28,30,32-33,41,44,57H,10,14,17,21-24,27,29,31H2,1-9H3,(H,56,63);11-17,22-23,25,28,47H,10,18-21,24,26-27H2,1-9H3;9-11,13,22H,6-8H2,1-5H3,(H,21,26);8-10,12,21H,5-7H2,1-4H3,(H,20,26)(H,24,25);6,8-9H,5H2,1-4H3,(H,16,19)(H,17,18);5,7-8H,2-4H2,1H3/t36-,37-,45-,48-;32-,33-,41-,44-;28-;10-,11-,13-;9-,10-,12-;8-,9-;5-/m0000000/s1
InChIKeyUGVNNLWCJLFCAL-PRMFIETQSA-N
MW4346.26 g/mol
LogP34.46
Rot. Bonds53

About benzyl 4-[5-[1-ethyl-3-(3-hydroxy-2,2-dimethylpropyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-2-yl]-6-[(1S)-1-methoxyethyl]-3-pyridinyl]piperazine-1-carboxylate;benzyl 4-[5-[(6S,7S,13S)-21-ethyl-6,17,17-trimethyl-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,5(28),19,22(26),23-hexaen-20-yl]-6-[(1S)-1-methoxyethyl]-3-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate;(2S,3S)-3-(4-bromo-1,3-thiazol-2-yl)-3-ethoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;(3S)-1-[(2S,3S)-3-(4-bromo-1,3-thiazol-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]diazinane-3-carboxylic acid;[3-[1-ethyl-2-[2-[(1S)-1-methoxyethyl]-5-(1-phenylmethoxycarbonyl-3,6-dihydro-2H-pyridin-4-yl)-3-pyridinyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-3-yl]-2,2-dimethylpropyl] (3S)-1-[(2S,3S)-3-(4-bromo-1,3-thiazol-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]diazinane-3-carboxylate;methyl (3S)-1-[(2S,3S)-3-(4-bromo-1,3-thiazol-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]diazinane-3-carboxylate;methyl (3S)-diazinane-3-carboxylate

benzyl 4-[5-[1-ethyl-3-(3-hydroxy-2,2-dimethylpropyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-2-yl]-6-[(1S)-1-methoxyethyl]-3-pyridinyl]piperazine-1-carboxylate;benzyl 4-[5-[(6S,7S,13S)-21-ethyl-6,17,17-trimethyl-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,5(28),19,22(26),23-hexaen-20-yl]-6-[(1S)-1-methoxyethyl]-3-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate;(2S,3S)-3-(4-bromo-1,3-thiazol-2-yl)-3-ethoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;(3S)-1-[(2S,3S)-3-(4-bromo-1,3-thiazol-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]diazinane-3-carboxylic acid;[3-[1-ethyl-2-[2-[(1S)-1-methoxyethyl]-5-(1-phenylmethoxycarbonyl-3,6-dihydro-2H-pyridin-4-yl)-3-pyridinyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-3-yl]-2,2-dimethylpropyl] (3S)-1-[(2S,3S)-3-(4-bromo-1,3-thiazol-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]diazinane-3-carboxylate;methyl (3S)-1-[(2S,3S)-3-(4-bromo-1,3-thiazol-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]diazinane-3-carboxylate;methyl (3S)-diazinane-3-carboxylate (PubChem CID 165075761) has the molecular formula C207H280B2Br4N30O41S5 and a molecular weight of 4346.26 g/mol. Its IUPAC name is benzyl 4-[5-[1-ethyl-3-(3-hydroxy-2,2-dimethylpropyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-2-yl]-6-[(1S)-1-methoxyethyl]-3-pyridinyl]piperazine-1-carboxylate;benzyl 4-[5-[(6S,7S,13S)-21-ethyl-6,17,17-trimethyl-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,5(28),19,22(26),23-hexaen-20-yl]-6-[(1S)-1-methoxyethyl]-3-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate;(2S,3S)-3-(4-bromo-1,3-thiazol-2-yl)-3-ethoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;(3S)-1-[(2S,3S)-3-(4-bromo-1,3-thiazol-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]diazinane-3-carboxylic acid;[3-[1-ethyl-2-[2-[(1S)-1-methoxyethyl]-5-(1-phenylmethoxycarbonyl-3,6-dihydro-2H-pyridin-4-yl)-3-pyridinyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-3-yl]-2,2-dimethylpropyl] (3S)-1-[(2S,3S)-3-(4-bromo-1,3-thiazol-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]diazinane-3-carboxylate;methyl (3S)-1-[(2S,3S)-3-(4-bromo-1,3-thiazol-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]diazinane-3-carboxylate;methyl (3S)-diazinane-3-carboxylate.

Molecular Properties

Compound Namebenzyl 4-[5-[1-ethyl-3-(3-hydroxy-2,2-dimethylpropyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-2-yl]-6-[(1S)-1-methoxyethyl]-3-pyridinyl]piperazine-1-carboxylate;benzyl 4-[5-[(6S,7S,13S)-21-ethyl-6,17,17-trimethyl-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,5(28),19,22(26),23-hexaen-20-yl]-6-[(1S)-1-methoxyethyl]-3-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate;(2S,3S)-3-(4-bromo-1,3-thiazol-2-yl)-3-ethoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;(3S)-1-[(2S,3S)-3-(4-bromo-1,3-thiazol-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]diazinane-3-carboxylic acid;[3-[1-ethyl-2-[2-[(1S)-1-methoxyethyl]-5-(1-phenylmethoxycarbonyl-3,6-dihydro-2H-pyridin-4-yl)-3-pyridinyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-3-yl]-2,2-dimethylpropyl] (3S)-1-[(2S,3S)-3-(4-bromo-1,3-thiazol-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]diazinane-3-carboxylate;methyl (3S)-1-[(2S,3S)-3-(4-bromo-1,3-thiazol-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]diazinane-3-carboxylate;methyl (3S)-diazinane-3-carboxylate
PubChem CID165075761
Molecular FormulaC207H280B2Br4N30O41S5
Molecular Weight4346.26 g/mol
Exact Mass4339.63
IUPAC Namebenzyl 4-[5-[1-ethyl-3-(3-hydroxy-2,2-dimethylpropyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-2-yl]-6-[(1S)-1-methoxyethyl]-3-pyridinyl]piperazine-1-carboxylate;benzyl 4-[5-[(6S,7S,13S)-21-ethyl-6,17,17-trimethyl-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,5(28),19,22(26),23-hexaen-20-yl]-6-[(1S)-1-methoxyethyl]-3-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate;(2S,3S)-3-(4-bromo-1,3-thiazol-2-yl)-3-ethoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;(3S)-1-[(2S,3S)-3-(4-bromo-1,3-thiazol-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]diazinane-3-carboxylic acid;[3-[1-ethyl-2-[2-[(1S)-1-methoxyethyl]-5-(1-phenylmethoxycarbonyl-3,6-dihydro-2H-pyridin-4-yl)-3-pyridinyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-3-yl]-2,2-dimethylpropyl] (3S)-1-[(2S,3S)-3-(4-bromo-1,3-thiazol-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]diazinane-3-carboxylate;methyl (3S)-1-[(2S,3S)-3-(4-bromo-1,3-thiazol-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]diazinane-3-carboxylate;methyl (3S)-diazinane-3-carboxylate
SMILESCCO[C@H](c1nc(Br)cs1)[C@H](NC(=O)OC(C)(C)C)C(=O)O.CCn1c(-c2cc(C3=CCN(C(=O)OCc4ccccc4)CC3)cnc2[C@H](C)OC)c(CC(C)(C)COC(=O)[C@@H]2CCCN(C(=O)[C@@H](NC(=O)OC(C)(C)C)[C@H](C)c3nc(Br)cs3)N2)c2cc(B3OC(C)(C)C(C)(C)O3)ccc21.CCn1c(-c2cc(C3=CCN(C(=O)OCc4ccccc4)CC3)cnc2[C@H](C)OC)c2c3cc(ccc31)-c1csc(n1)[C@@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC[C@H](N1)C(=O)OCC(C)(C)C2.CCn1c(-c2cc(N3CCN(C(=O)OCc4ccccc4)CC3)cnc2[C@H](C)OC)c(CC(C)(C)CO)c2cc(B3OC(C)(C)C(C)(C)O3)ccc21.COC(=O)[C@@H]1CCCN(C(=O)[C@@H](NC(=O)OC(C)(C)C)[C@H](C)c2nc(Br)cs2)N1.COC(=O)[C@@H]1CCCNN1.C[C@H](c1nc(Br)cs1)[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC[C@@H](C(=O)O)N1
InChIInChI=1S/C59H77BBrN7O10S.C53H65N7O8S.C41H55BN4O6.C18H27BrN4O5S.C17H25BrN4O5S.C13H19BrN2O5S.C6H12N2O2/c1-14-67-46-23-22-41(60-77-58(9,10)59(11,12)78-60)30-42(46)44(50(67)43-29-40(32-62-49(43)37(3)73-13)39-24-27-66(28-25-39)55(72)74-33-38-19-16-15-17-20-38)31-57(7,8)35-75-53(70)45-21-18-26-68(65-45)52(69)48(64-54(71)76-56(4,5)6)36(2)51-63-47(61)34-79-51;1-10-59-43-19-18-36-25-38(43)40(46(59)39-26-37(28-54-45(39)33(3)65-9)35-20-23-58(24-21-35)51(64)66-29-34-15-12-11-13-16-34)27-53(7,8)31-67-49(62)41-17-14-22-60(57-41)48(61)44(56-50(63)68-52(4,5)6)32(2)47-55-42(36)30-69-47;1-10-46-35-17-16-30(42-51-40(5,6)41(7,8)52-42)22-32(35)34(24-39(3,4)27-47)37(46)33-23-31(25-43-36(33)28(2)49-9)44-18-20-45(21-19-44)38(48)50-26-29-14-12-11-13-15-29;1-10(14-20-12(19)9-29-14)13(21-17(26)28-18(2,3)4)15(24)23-8-6-7-11(22-23)16(25)27-5;1-9(13-19-11(18)8-28-13)12(20-16(26)27-17(2,3)4)14(23)22-7-5-6-10(21-22)15(24)25;1-5-20-9(10-15-7(14)6-22-10)8(11(17)18)16-12(19)21-13(2,3)4;1-10-6(9)5-3-2-4-7-8-5/h15-17,19-20,22-24,29-30,32,34,36-37,45,48,65H,14,18,21,25-28,31,33,35H2,1-13H3,(H,64,71);11-13,15-16,18-20,25-26,28,30,32-33,41,44,57H,10,14,17,21-24,27,29,31H2,1-9H3,(H,56,63);11-17,22-23,25,28,47H,10,18-21,24,26-27H2,1-9H3;9-11,13,22H,6-8H2,1-5H3,(H,21,26);8-10,12,21H,5-7H2,1-4H3,(H,20,26)(H,24,25);6,8-9H,5H2,1-4H3,(H,16,19)(H,17,18);5,7-8H,2-4H2,1H3/t36-,37-,45-,48-;32-,33-,41-,44-;28-;10-,11-,13-;9-,10-,12-;8-,9-;5-/m0000000/s1
InChIKeyUGVNNLWCJLFCAL-PRMFIETQSA-N
XLogP34.46
TPSA828.71 Ų
H-Bond Donors14
H-Bond Acceptors62
Rotatable Bonds53
Heavy Atoms289
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004346.26
LogP ≤ 534.46
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1062

Analyze benzyl 4-[5-[1-ethyl-3-(3-hydroxy-2,2-dimethylpropyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-2-yl]-6-[(1S)-1-methoxyethyl]-3-pyridinyl]piperazine-1-carboxylate;benzyl 4-[5-[(6S,7S,13S)-21-ethyl-6,17,17-trimethyl-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,5(28),19,22(26),23-hexaen-20-yl]-6-[(1S)-1-methoxyethyl]-3-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate;(2S,3S)-3-(4-bromo-1,3-thiazol-2-yl)-3-ethoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;(3S)-1-[(2S,3S)-3-(4-bromo-1,3-thiazol-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]diazinane-3-carboxylic acid;[3-[1-ethyl-2-[2-[(1S)-1-methoxyethyl]-5-(1-phenylmethoxycarbonyl-3,6-dihydro-2H-pyridin-4-yl)-3-pyridinyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-3-yl]-2,2-dimethylpropyl] (3S)-1-[(2S,3S)-3-(4-bromo-1,3-thiazol-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]diazinane-3-carboxylate;methyl (3S)-1-[(2S,3S)-3-(4-bromo-1,3-thiazol-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]diazinane-3-carboxylate;methyl (3S)-diazinane-3-carboxylate with MolForge

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Related Compounds

methyl (3S)-1-[3-[4-[1-ethyl-3-(3-hydroxy-2,2-dimethylpropyl)-2-[2-(1-methoxyethyl)-5-(4-phenylmethoxycarbonylpiperazin-1-yl)-3-pyridinyl]indol-5-yl]-1,3-thiazol-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]diazinane-3-carboxylate
CID 175590842
(3S)-1-[3-(4-bromo-1,3-thiazol-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(1-phenylmethoxycarbonyl-3,6-dihydro-2H-pyridin-4-yl)methoxy]propanoyl]-2-[3-[1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-3-yl]-2,2-dimethylpropyl]diazinane-3-carboxylic acid
CID 174052977
benzyl 4-[5-[(7S,14S)-22-ethyl-18,18-dimethyl-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8,15-dioxo-16-oxa-4-thia-9,22,28,29-tetrazahexacyclo[18.5.2.12,5.19,14.011,13.023,27]nonacosa-1(26),2,5(29),20,23(27),24-hexaen-21-yl]-6-[(1S)-1-methoxyethyl]-3-pyridinyl]piperazine-1-carboxylate
CID 176804360
cis-(2R,3S)-N-[(6S,7S,13S)-21-ethyl-6-hydroxy-20-[2-[(1S)-1-methoxyethyl]-5-(4-methylpiperazin-1-yl)-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,5(28),19,22(26),23-hexaen-7-yl]-2,3-dimethylcyclopropane-1-carboxamide
CID 164726707
trans-(1S,2S)-N-[(7S,13S)-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-5-(6-methyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,5(28),19,22(26),23-hexaen-7-yl]-2-methylcyclopropane-1-carboxamide
CID 164726597
(2S)-N-[(7S,13S)-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-5-(4-methylpiperazin-1-yl)-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,5(28),19,22(26),23-hexaen-7-yl]-6-oxaspiro[2.5]octane-2-carboxamide
CID 164726252
tert-butyl N-[(6S,7S,13S)-6-ethoxy-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-5-[(1S,5S)-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]-3-pyridinyl]-8,14-dioxospiro[15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,5(28),19,22(26),23-hexaene-17,1'-cyclopropane]-7-yl]carbamate
CID 174093514
cis-(1S,2S)-N-[(7S,13S)-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-5-(4-methylpiperazin-1-yl)-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,5(28),19,22(26),23-hexaen-7-yl]-2-(methoxymethyl)cyclopropane-1-carboxamide
CID 164726615
trans-(1S,2S)-N-[(7S,13S)-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-5-[3-(methylamino)cycloheptyl]-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,5(28),19,22(26),23-hexaen-7-yl]-2-methylcyclopropane-1-carboxamide
CID 162763012
tert-butyl N-[(6S,8S,14S)-21-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-22-ethyl-18,18-dimethyl-9,15-dioxo-5,16-dioxa-2,10,22,28-tetrazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),20,23(27),24-tetraen-8-yl]carbamate
CID 178086637
benzyl 4-[5-[1-ethyl-3-(3-hydroxy-2,2-dimethylpropyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-2-yl]-6-[(1S)-1-methoxyethyl]-3-pyridinyl]piperidine-1-carboxylate
CID 176875053
cis-(1S,2S)-N-[(7S,13S)-20-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-21-ethyl-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,5(28),19,22(26),23-hexaen-7-yl]-2-(fluoromethyl)cyclopropane-1-carboxamide
CID 164726628

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[5-[1-ethyl-3-(3-hydroxy-2,2-dimethylpropyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-2-yl]-6-[(1S)-1-methoxyethyl]-3-pyridinyl]piperazine-1-carboxylate;benzyl 4-[5-[(6S,7S,13S)-21-ethyl-6,17,17-trimethyl-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,5(28),19,22(26),23-hexaen-20-yl]-6-[(1S)-1-methoxyethyl]-3-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate;(2S,3S)-3-(4-bromo-1,3-thiazol-2-yl)-3-ethoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;(3S)-1-[(2S,3S)-3-(4-bromo-1,3-thiazol-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]diazinane-3-carboxylic acid;[3-[1-ethyl-2-[2-[(1S)-1-methoxyethyl]-5-(1-phenylmethoxycarbonyl-3,6-dihydro-2H-pyridin-4-yl)-3-pyridinyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-3-yl]-2,2-dimethylpropyl] (3S)-1-[(2S,3S)-3-(4-bromo-1,3-thiazol-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]diazinane-3-carboxylate;methyl (3S)-1-[(2S,3S)-3-(4-bromo-1,3-thiazol-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]diazinane-3-carboxylate;methyl (3S)-diazinane-3-carboxylate?
The IUPAC name of benzyl 4-[5-[1-ethyl-3-(3-hydroxy-2,2-dimethylpropyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-2-yl]-6-[(1S)-1-methoxyethyl]-3-pyridinyl]piperazine-1-carboxylate;benzyl 4-[5-[(6S,7S,13S)-21-ethyl-6,17,17-trimethyl-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,5(28),19,22(26),23-hexaen-20-yl]-6-[(1S)-1-methoxyethyl]-3-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate;(2S,3S)-3-(4-bromo-1,3-thiazol-2-yl)-3-ethoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;(3S)-1-[(2S,3S)-3-(4-bromo-1,3-thiazol-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]diazinane-3-carboxylic acid;[3-[1-ethyl-2-[2-[(1S)-1-methoxyethyl]-5-(1-phenylmethoxycarbonyl-3,6-dihydro-2H-pyridin-4-yl)-3-pyridinyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-3-yl]-2,2-dimethylpropyl] (3S)-1-[(2S,3S)-3-(4-bromo-1,3-thiazol-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]diazinane-3-carboxylate;methyl (3S)-1-[(2S,3S)-3-(4-bromo-1,3-thiazol-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]diazinane-3-carboxylate;methyl (3S)-diazinane-3-carboxylate (CID 165075761) is benzyl 4-[5-[1-ethyl-3-(3-hydroxy-2,2-dimethylpropyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-2-yl]-6-[(1S)-1-methoxyethyl]-3-pyridinyl]piperazine-1-carboxylate;benzyl 4-[5-[(6S,7S,13S)-21-ethyl-6,17,17-trimethyl-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,5(28),19,22(26),23-hexaen-20-yl]-6-[(1S)-1-methoxyethyl]-3-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate;(2S,3S)-3-(4-bromo-1,3-thiazol-2-yl)-3-ethoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;(3S)-1-[(2S,3S)-3-(4-bromo-1,3-thiazol-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]diazinane-3-carboxylic acid;[3-[1-ethyl-2-[2-[(1S)-1-methoxyethyl]-5-(1-phenylmethoxycarbonyl-3,6-dihydro-2H-pyridin-4-yl)-3-pyridinyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-3-yl]-2,2-dimethylpropyl] (3S)-1-[(2S,3S)-3-(4-bromo-1,3-thiazol-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]diazinane-3-carboxylate;methyl (3S)-1-[(2S,3S)-3-(4-bromo-1,3-thiazol-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]diazinane-3-carboxylate;methyl (3S)-diazinane-3-carboxylate.
What is the SMILES notation for benzyl 4-[5-[1-ethyl-3-(3-hydroxy-2,2-dimethylpropyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-2-yl]-6-[(1S)-1-methoxyethyl]-3-pyridinyl]piperazine-1-carboxylate;benzyl 4-[5-[(6S,7S,13S)-21-ethyl-6,17,17-trimethyl-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,5(28),19,22(26),23-hexaen-20-yl]-6-[(1S)-1-methoxyethyl]-3-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate;(2S,3S)-3-(4-bromo-1,3-thiazol-2-yl)-3-ethoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;(3S)-1-[(2S,3S)-3-(4-bromo-1,3-thiazol-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]diazinane-3-carboxylic acid;[3-[1-ethyl-2-[2-[(1S)-1-methoxyethyl]-5-(1-phenylmethoxycarbonyl-3,6-dihydro-2H-pyridin-4-yl)-3-pyridinyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-3-yl]-2,2-dimethylpropyl] (3S)-1-[(2S,3S)-3-(4-bromo-1,3-thiazol-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]diazinane-3-carboxylate;methyl (3S)-1-[(2S,3S)-3-(4-bromo-1,3-thiazol-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]diazinane-3-carboxylate;methyl (3S)-diazinane-3-carboxylate?
The canonical SMILES for benzyl 4-[5-[1-ethyl-3-(3-hydroxy-2,2-dimethylpropyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-2-yl]-6-[(1S)-1-methoxyethyl]-3-pyridinyl]piperazine-1-carboxylate;benzyl 4-[5-[(6S,7S,13S)-21-ethyl-6,17,17-trimethyl-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,5(28),19,22(26),23-hexaen-20-yl]-6-[(1S)-1-methoxyethyl]-3-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate;(2S,3S)-3-(4-bromo-1,3-thiazol-2-yl)-3-ethoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;(3S)-1-[(2S,3S)-3-(4-bromo-1,3-thiazol-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]diazinane-3-carboxylic acid;[3-[1-ethyl-2-[2-[(1S)-1-methoxyethyl]-5-(1-phenylmethoxycarbonyl-3,6-dihydro-2H-pyridin-4-yl)-3-pyridinyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-3-yl]-2,2-dimethylpropyl] (3S)-1-[(2S,3S)-3-(4-bromo-1,3-thiazol-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]diazinane-3-carboxylate;methyl (3S)-1-[(2S,3S)-3-(4-bromo-1,3-thiazol-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]diazinane-3-carboxylate;methyl (3S)-diazinane-3-carboxylate is CCO[C@H](c1nc(Br)cs1)[C@H](NC(=O)OC(C)(C)C)C(=O)O.CCn1c(-c2cc(C3=CCN(C(=O)OCc4ccccc4)CC3)cnc2[C@H](C)OC)c(CC(C)(C)COC(=O)[C@@H]2CCCN(C(=O)[C@@H](NC(=O)OC(C)(C)C)[C@H](C)c3nc(Br)cs3)N2)c2cc(B3OC(C)(C)C(C)(C)O3)ccc21.CCn1c(-c2cc(C3=CCN(C(=O)OCc4ccccc4)CC3)cnc2[C@H](C)OC)c2c3cc(ccc31)-c1csc(n1)[C@@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC[C@H](N1)C(=O)OCC(C)(C)C2.CCn1c(-c2cc(N3CCN(C(=O)OCc4ccccc4)CC3)cnc2[C@H](C)OC)c(CC(C)(C)CO)c2cc(B3OC(C)(C)C(C)(C)O3)ccc21.COC(=O)[C@@H]1CCCN(C(=O)[C@@H](NC(=O)OC(C)(C)C)[C@H](C)c2nc(Br)cs2)N1.COC(=O)[C@@H]1CCCNN1.C[C@H](c1nc(Br)cs1)[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC[C@@H](C(=O)O)N1.
What is the InChIKey of benzyl 4-[5-[1-ethyl-3-(3-hydroxy-2,2-dimethylpropyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-2-yl]-6-[(1S)-1-methoxyethyl]-3-pyridinyl]piperazine-1-carboxylate;benzyl 4-[5-[(6S,7S,13S)-21-ethyl-6,17,17-trimethyl-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,5(28),19,22(26),23-hexaen-20-yl]-6-[(1S)-1-methoxyethyl]-3-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate;(2S,3S)-3-(4-bromo-1,3-thiazol-2-yl)-3-ethoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;(3S)-1-[(2S,3S)-3-(4-bromo-1,3-thiazol-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]diazinane-3-carboxylic acid;[3-[1-ethyl-2-[2-[(1S)-1-methoxyethyl]-5-(1-phenylmethoxycarbonyl-3,6-dihydro-2H-pyridin-4-yl)-3-pyridinyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-3-yl]-2,2-dimethylpropyl] (3S)-1-[(2S,3S)-3-(4-bromo-1,3-thiazol-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]diazinane-3-carboxylate;methyl (3S)-1-[(2S,3S)-3-(4-bromo-1,3-thiazol-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]diazinane-3-carboxylate;methyl (3S)-diazinane-3-carboxylate?
The InChIKey is UGVNNLWCJLFCAL-PRMFIETQSA-N. The full InChI is InChI=1S/C59H77BBrN7O10S.C53H65N7O8S.C41H55BN4O6.C18H27BrN4O5S.C17H25BrN4O5S.C13H19BrN2O5S.C6H12N2O2/c1-14-67-46-23-22-41(60-77-58(9,10)59(11,12)78-60)30-42(46)44(50(67)43-29-40(32-62-49(43)37(3)73-13)39-24-27-66(28-25-39)55(72)74-33-38-19-16-15-17-20-38)31-57(7,8)35-75-53(70)45-21-18-26-68(65-45)52(69)48(64-54(71)76-56(4,5)6)36(2)51-63-47(61)34-79-51;1-10-59-43-19-18-36-25-38(43)40(46(59)39-26-37(28-54-45(39)33(3)65-9)35-20-23-58(24-21-35)51(64)66-29-34-15-12-11-13-16-34)27-53(7,8)31-67-49(62)41-17-14-22-60(57-41)48(61)44(56-50(63)68-52(4,5)6)32(2)47-55-42(36)30-69-47;1-10-46-35-17-16-30(42-51-40(5,6)41(7,8)52-42)22-32(35)34(24-39(3,4)27-47)37(46)33-23-31(25-43-36(33)28(2)49-9)44-18-20-45(21-19-44)38(48)50-26-29-14-12-11-13-15-29;1-10(14-20-12(19)9-29-14)13(21-17(26)28-18(2,3)4)15(24)23-8-6-7-11(22-23)16(25)27-5;1-9(13-19-11(18)8-28-13)12(20-16(26)27-17(2,3)4)14(23)22-7-5-6-10(21-22)15(24)25;1-5-20-9(10-15-7(14)6-22-10)8(11(17)18)16-12(19)21-13(2,3)4;1-10-6(9)5-3-2-4-7-8-5/h15-17,19-20,22-24,29-30,32,34,36-37,45,48,65H,14,18,21,25-28,31,33,35H2,1-13H3,(H,64,71);11-13,15-16,18-20,25-26,28,30,32-33,41,44,57H,10,14,17,21-24,27,29,31H2,1-9H3,(H,56,63);11-17,22-23,25,28,47H,10,18-21,24,26-27H2,1-9H3;9-11,13,22H,6-8H2,1-5H3,(H,21,26);8-10,12,21H,5-7H2,1-4H3,(H,20,26)(H,24,25);6,8-9H,5H2,1-4H3,(H,16,19)(H,17,18);5,7-8H,2-4H2,1H3/t36-,37-,45-,48-;32-,33-,41-,44-;28-;10-,11-,13-;9-,10-,12-;8-,9-;5-/m0000000/s1.
What are the key properties of benzyl 4-[5-[1-ethyl-3-(3-hydroxy-2,2-dimethylpropyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-2-yl]-6-[(1S)-1-methoxyethyl]-3-pyridinyl]piperazine-1-carboxylate;benzyl 4-[5-[(6S,7S,13S)-21-ethyl-6,17,17-trimethyl-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,5(28),19,22(26),23-hexaen-20-yl]-6-[(1S)-1-methoxyethyl]-3-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate;(2S,3S)-3-(4-bromo-1,3-thiazol-2-yl)-3-ethoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;(3S)-1-[(2S,3S)-3-(4-bromo-1,3-thiazol-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]diazinane-3-carboxylic acid;[3-[1-ethyl-2-[2-[(1S)-1-methoxyethyl]-5-(1-phenylmethoxycarbonyl-3,6-dihydro-2H-pyridin-4-yl)-3-pyridinyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-3-yl]-2,2-dimethylpropyl] (3S)-1-[(2S,3S)-3-(4-bromo-1,3-thiazol-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]diazinane-3-carboxylate;methyl (3S)-1-[(2S,3S)-3-(4-bromo-1,3-thiazol-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]diazinane-3-carboxylate;methyl (3S)-diazinane-3-carboxylate?
benzyl 4-[5-[1-ethyl-3-(3-hydroxy-2,2-dimethylpropyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-2-yl]-6-[(1S)-1-methoxyethyl]-3-pyridinyl]piperazine-1-carboxylate;benzyl 4-[5-[(6S,7S,13S)-21-ethyl-6,17,17-trimethyl-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,5(28),19,22(26),23-hexaen-20-yl]-6-[(1S)-1-methoxyethyl]-3-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate;(2S,3S)-3-(4-bromo-1,3-thiazol-2-yl)-3-ethoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;(3S)-1-[(2S,3S)-3-(4-bromo-1,3-thiazol-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]diazinane-3-carboxylic acid;[3-[1-ethyl-2-[2-[(1S)-1-methoxyethyl]-5-(1-phenylmethoxycarbonyl-3,6-dihydro-2H-pyridin-4-yl)-3-pyridinyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-3-yl]-2,2-dimethylpropyl] (3S)-1-[(2S,3S)-3-(4-bromo-1,3-thiazol-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]diazinane-3-carboxylate;methyl (3S)-1-[(2S,3S)-3-(4-bromo-1,3-thiazol-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]diazinane-3-carboxylate;methyl (3S)-diazinane-3-carboxylate has a molecular weight of 4346.26 g/mol, XLogP of 34.46, 53 rotatable bonds, 14 hydrogen bond donors, and 62 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[5-[1-ethyl-3-(3-hydroxy-2,2-dimethylpropyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-2-yl]-6-[(1S)-1-methoxyethyl]-3-pyridinyl]piperazine-1-carboxylate;benzyl 4-[5-[(6S,7S,13S)-21-ethyl-6,17,17-trimethyl-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,5(28),19,22(26),23-hexaen-20-yl]-6-[(1S)-1-methoxyethyl]-3-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate;(2S,3S)-3-(4-bromo-1,3-thiazol-2-yl)-3-ethoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;(3S)-1-[(2S,3S)-3-(4-bromo-1,3-thiazol-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]diazinane-3-carboxylic acid;[3-[1-ethyl-2-[2-[(1S)-1-methoxyethyl]-5-(1-phenylmethoxycarbonyl-3,6-dihydro-2H-pyridin-4-yl)-3-pyridinyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-3-yl]-2,2-dimethylpropyl] (3S)-1-[(2S,3S)-3-(4-bromo-1,3-thiazol-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]diazinane-3-carboxylate;methyl (3S)-1-[(2S,3S)-3-(4-bromo-1,3-thiazol-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]diazinane-3-carboxylate;methyl (3S)-diazinane-3-carboxylate is sourced from PubChem (CID 165075761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).