acetic acid;azane;3-(2-bromoacetyl)-5,9,10,11-tetrahydronaphtho[7,6-c]isochromen-8-one;[2-(9-bromo-8-oxo-5,9,10,11-tetrahydronaphtho[2,3-c]isochromen-3-yl)-2-oxoethyl] (2S,5S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-methylpyrrolidine-2-carboxylate;1-O-tert-butyl 2-O-[3-[2-[(2S,5S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-methylpyrrolidine-2-carbonyl]oxyacetyl]-8-oxo-5,9,10,11-tetrahydronaphtho[3,2-c]isochromen-9-yl] (2S,4S)-4-methylpyrrolidine-1,2-dicarboxylate;hydroperoxymethanone;methane;(2S,5S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-methylpyrrolidine-2-carboxylic acid;(2S,4S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;osmium;osmium(1+);[2-oxo-2-(8-oxo-5,9,10,11-tetrahydronaphtho[2,3-c]isochromen-3-yl)ethyl] (2S,5S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-methylpyrrolidine-2-carboxylate

C161H220Br2N11O45Os2 — CID 159848856

IUPACacetic acid;azane;3-(2-bromoacetyl)-5,9,10,11-tetrahydronaphtho[7,6-c]isochromen-8-one;[2-(9-bromo-8-oxo-5,9,10,11-tetrahydronaphtho[2,3-c]isochromen-3-yl)-2-oxoethyl] (2S,5S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-methylpyrrolidine-2-carboxylate;1-O-tert-butyl 2-O-[3-[2-[(2S,5S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-methylpyrrolidine-2-carbonyl]oxyacetyl]-8-oxo-5,9,10,11-tetrahydronaphtho[3,2-c]isochromen-9-yl] (2S,4S)-4-methylpyrrolidine-1,2-dicarboxylate;hydroperoxymethanone;methane;(2S,5S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-methylpyrrolidine-2-carboxylic acid;(2S,4S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;osmium;osmium(1+);[2-oxo-2-(8-oxo-5,9,10,11-tetrahydronaphtho[2,3-c]isochromen-3-yl)ethyl] (2S,5S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-methylpyrrolidine-2-carboxylate
SMILESC.C.C.C.C.C.C.C.CC(=O)O.COC(=O)N[C@H](C(=O)N1[C@@H](C)CC[C@H]1C(=O)O)C(C)C.COC(=O)N[C@H](C(=O)N1[C@@H](C)CC[C@H]1C(=O)OCC(=O)c1ccc2c(c1)COc1cc3c(cc1-2)CCC(Br)C3=O)C(C)C.COC(=O)N[C@H](C(=O)N1[C@@H](C)CC[C@H]1C(=O)OCC(=O)c1ccc2c(c1)COc1cc3c(cc1-2)CCC(OC(=O)[C@@H]1C[C@H](C)CN1C(=O)OC(C)(C)C)C3=O)C(C)C.COC(=O)N[C@H](C(=O)N1[C@@H](C)CC[C@H]1C(=O)OCC(=O)c1ccc2c(c1)COc1cc3c(cc1-2)CCCC3=O)C(C)C.C[C@H]1C[C@@H](C(=O)O)N(C(=O)OC(C)(C)C)C1.N.O=C(CBr)c1ccc2c(c1)COc1cc3c(cc1-2)CCCC3=O.O=[C-]OO.[Os+].[Os]
InChIInChI=1S/C43H53N3O12.C32H35BrN2O8.C32H36N2O8.C19H15BrO3.C13H22N2O5.C11H19NO4.C2H4O2.CHO3.8CH4.H3N.2Os/c1-22(2)36(44-41(52)54-8)38(49)46-24(4)9-13-31(46)39(50)56-21-33(47)26-10-12-28-27(16-26)20-55-35-18-29-25(17-30(28)35)11-14-34(37(29)48)57-40(51)32-15-23(3)19-45(32)42(53)58-43(5,6)7;1-16(2)28(34-32(40)41-4)30(38)35-17(3)5-10-25(35)31(39)43-15-26(36)19-6-8-21-20(11-19)14-42-27-13-22-18(12-23(21)27)7-9-24(33)29(22)37;1-17(2)29(33-32(39)40-4)30(37)34-18(3)8-11-25(34)31(38)42-16-27(36)20-9-10-22-21(12-20)15-41-28-14-23-19(13-24(22)28)6-5-7-26(23)35;20-9-18(22)12-4-5-14-13(6-12)10-23-19-8-15-11(7-16(14)19)2-1-3-17(15)21;1-7(2)10(14-13(19)20-4)11(16)15-8(3)5-6-9(15)12(17)18;1-7-5-8(9(13)14)12(6-7)10(15)16-11(2,3)4;1-2(3)4;2-1-4-3;;;;;;;;;;;/h10,12,16-18,22-24,31-32,34,36H,9,11,13-15,19-21H2,1-8H3,(H,44,52);6,8,11-13,16-17,24-25,28H,5,7,9-10,14-15H2,1-4H3,(H,34,40);9-10,12-14,17-18,25,29H,5-8,11,15-16H2,1-4H3,(H,33,39);4-8H,1-3,9-10H2;7-10H,5-6H2,1-4H3,(H,14,19)(H,17,18);7-8H,5-6H2,1-4H3,(H,13,14);1H3,(H,3,4);3H;8*1H4;1H3;;/q;;;;;;;-1;;;;;;;;;;;+1/t23-,24-,31-,32-,34?,36-;17-,24?,25-,28-;18-,25-,29-;;8-,9-,10-;7-,8-;;;;;;;;;;;;;/m000.00............./s1
InChIKeyUEGHTZWTQHLKTO-FOGSVJKXSA-N
MW3569.83 g/mol
LogP26.06
Rot. Bonds31

About acetic acid;azane;3-(2-bromoacetyl)-5,9,10,11-tetrahydronaphtho[7,6-c]isochromen-8-one;[2-(9-bromo-8-oxo-5,9,10,11-tetrahydronaphtho[2,3-c]isochromen-3-yl)-2-oxoethyl] (2S,5S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-methylpyrrolidine-2-carboxylate;1-O-tert-butyl 2-O-[3-[2-[(2S,5S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-methylpyrrolidine-2-carbonyl]oxyacetyl]-8-oxo-5,9,10,11-tetrahydronaphtho[3,2-c]isochromen-9-yl] (2S,4S)-4-methylpyrrolidine-1,2-dicarboxylate;hydroperoxymethanone;methane;(2S,5S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-methylpyrrolidine-2-carboxylic acid;(2S,4S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;osmium;osmium(1+);[2-oxo-2-(8-oxo-5,9,10,11-tetrahydronaphtho[2,3-c]isochromen-3-yl)ethyl] (2S,5S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-methylpyrrolidine-2-carboxylate

acetic acid;azane;3-(2-bromoacetyl)-5,9,10,11-tetrahydronaphtho[7,6-c]isochromen-8-one;[2-(9-bromo-8-oxo-5,9,10,11-tetrahydronaphtho[2,3-c]isochromen-3-yl)-2-oxoethyl] (2S,5S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-methylpyrrolidine-2-carboxylate;1-O-tert-butyl 2-O-[3-[2-[(2S,5S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-methylpyrrolidine-2-carbonyl]oxyacetyl]-8-oxo-5,9,10,11-tetrahydronaphtho[3,2-c]isochromen-9-yl] (2S,4S)-4-methylpyrrolidine-1,2-dicarboxylate;hydroperoxymethanone;methane;(2S,5S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-methylpyrrolidine-2-carboxylic acid;(2S,4S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;osmium;osmium(1+);[2-oxo-2-(8-oxo-5,9,10,11-tetrahydronaphtho[2,3-c]isochromen-3-yl)ethyl] (2S,5S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-methylpyrrolidine-2-carboxylate (PubChem CID 159848856) has the molecular formula C161H220Br2N11O45Os2 and a molecular weight of 3569.83 g/mol. Its IUPAC name is acetic acid;azane;3-(2-bromoacetyl)-5,9,10,11-tetrahydronaphtho[7,6-c]isochromen-8-one;[2-(9-bromo-8-oxo-5,9,10,11-tetrahydronaphtho[2,3-c]isochromen-3-yl)-2-oxoethyl] (2S,5S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-methylpyrrolidine-2-carboxylate;1-O-tert-butyl 2-O-[3-[2-[(2S,5S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-methylpyrrolidine-2-carbonyl]oxyacetyl]-8-oxo-5,9,10,11-tetrahydronaphtho[3,2-c]isochromen-9-yl] (2S,4S)-4-methylpyrrolidine-1,2-dicarboxylate;hydroperoxymethanone;methane;(2S,5S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-methylpyrrolidine-2-carboxylic acid;(2S,4S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;osmium;osmium(1+);[2-oxo-2-(8-oxo-5,9,10,11-tetrahydronaphtho[2,3-c]isochromen-3-yl)ethyl] (2S,5S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-methylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Nameacetic acid;azane;3-(2-bromoacetyl)-5,9,10,11-tetrahydronaphtho[7,6-c]isochromen-8-one;[2-(9-bromo-8-oxo-5,9,10,11-tetrahydronaphtho[2,3-c]isochromen-3-yl)-2-oxoethyl] (2S,5S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-methylpyrrolidine-2-carboxylate;1-O-tert-butyl 2-O-[3-[2-[(2S,5S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-methylpyrrolidine-2-carbonyl]oxyacetyl]-8-oxo-5,9,10,11-tetrahydronaphtho[3,2-c]isochromen-9-yl] (2S,4S)-4-methylpyrrolidine-1,2-dicarboxylate;hydroperoxymethanone;methane;(2S,5S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-methylpyrrolidine-2-carboxylic acid;(2S,4S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;osmium;osmium(1+);[2-oxo-2-(8-oxo-5,9,10,11-tetrahydronaphtho[2,3-c]isochromen-3-yl)ethyl] (2S,5S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-methylpyrrolidine-2-carboxylate
PubChem CID159848856
Molecular FormulaC161H220Br2N11O45Os2
Molecular Weight3569.83 g/mol
Exact Mass3569.29
IUPAC Nameacetic acid;azane;3-(2-bromoacetyl)-5,9,10,11-tetrahydronaphtho[7,6-c]isochromen-8-one;[2-(9-bromo-8-oxo-5,9,10,11-tetrahydronaphtho[2,3-c]isochromen-3-yl)-2-oxoethyl] (2S,5S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-methylpyrrolidine-2-carboxylate;1-O-tert-butyl 2-O-[3-[2-[(2S,5S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-methylpyrrolidine-2-carbonyl]oxyacetyl]-8-oxo-5,9,10,11-tetrahydronaphtho[3,2-c]isochromen-9-yl] (2S,4S)-4-methylpyrrolidine-1,2-dicarboxylate;hydroperoxymethanone;methane;(2S,5S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-methylpyrrolidine-2-carboxylic acid;(2S,4S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;osmium;osmium(1+);[2-oxo-2-(8-oxo-5,9,10,11-tetrahydronaphtho[2,3-c]isochromen-3-yl)ethyl] (2S,5S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-methylpyrrolidine-2-carboxylate
SMILESC.C.C.C.C.C.C.C.CC(=O)O.COC(=O)N[C@H](C(=O)N1[C@@H](C)CC[C@H]1C(=O)O)C(C)C.COC(=O)N[C@H](C(=O)N1[C@@H](C)CC[C@H]1C(=O)OCC(=O)c1ccc2c(c1)COc1cc3c(cc1-2)CCC(Br)C3=O)C(C)C.COC(=O)N[C@H](C(=O)N1[C@@H](C)CC[C@H]1C(=O)OCC(=O)c1ccc2c(c1)COc1cc3c(cc1-2)CCC(OC(=O)[C@@H]1C[C@H](C)CN1C(=O)OC(C)(C)C)C3=O)C(C)C.COC(=O)N[C@H](C(=O)N1[C@@H](C)CC[C@H]1C(=O)OCC(=O)c1ccc2c(c1)COc1cc3c(cc1-2)CCCC3=O)C(C)C.C[C@H]1C[C@@H](C(=O)O)N(C(=O)OC(C)(C)C)C1.N.O=C(CBr)c1ccc2c(c1)COc1cc3c(cc1-2)CCCC3=O.O=[C-]OO.[Os+].[Os]
InChIInChI=1S/C43H53N3O12.C32H35BrN2O8.C32H36N2O8.C19H15BrO3.C13H22N2O5.C11H19NO4.C2H4O2.CHO3.8CH4.H3N.2Os/c1-22(2)36(44-41(52)54-8)38(49)46-24(4)9-13-31(46)39(50)56-21-33(47)26-10-12-28-27(16-26)20-55-35-18-29-25(17-30(28)35)11-14-34(37(29)48)57-40(51)32-15-23(3)19-45(32)42(53)58-43(5,6)7;1-16(2)28(34-32(40)41-4)30(38)35-17(3)5-10-25(35)31(39)43-15-26(36)19-6-8-21-20(11-19)14-42-27-13-22-18(12-23(21)27)7-9-24(33)29(22)37;1-17(2)29(33-32(39)40-4)30(37)34-18(3)8-11-25(34)31(38)42-16-27(36)20-9-10-22-21(12-20)15-41-28-14-23-19(13-24(22)28)6-5-7-26(23)35;20-9-18(22)12-4-5-14-13(6-12)10-23-19-8-15-11(7-16(14)19)2-1-3-17(15)21;1-7(2)10(14-13(19)20-4)11(16)15-8(3)5-6-9(15)12(17)18;1-7-5-8(9(13)14)12(6-7)10(15)16-11(2,3)4;1-2(3)4;2-1-4-3;;;;;;;;;;;/h10,12,16-18,22-24,31-32,34,36H,9,11,13-15,19-21H2,1-8H3,(H,44,52);6,8,11-13,16-17,24-25,28H,5,7,9-10,14-15H2,1-4H3,(H,34,40);9-10,12-14,17-18,25,29H,5-8,11,15-16H2,1-4H3,(H,33,39);4-8H,1-3,9-10H2;7-10H,5-6H2,1-4H3,(H,14,19)(H,17,18);7-8H,5-6H2,1-4H3,(H,13,14);1H3,(H,3,4);3H;8*1H4;1H3;;/q;;;;;;;-1;;;;;;;;;;;+1/t23-,24-,31-,32-,34?,36-;17-,24?,25-,28-;18-,25-,29-;;8-,9-,10-;7-,8-;;;;;;;;;;;;;/m000.00............./s1
InChIKeyUEGHTZWTQHLKTO-FOGSVJKXSA-N
XLogP26.06
TPSA765.75 Ų
H-Bond Donors9
H-Bond Acceptors43
Rotatable Bonds31
Heavy Atoms221
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003569.83
LogP ≤ 526.06
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1043

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Analyze acetic acid;azane;3-(2-bromoacetyl)-5,9,10,11-tetrahydronaphtho[7,6-c]isochromen-8-one;[2-(9-bromo-8-oxo-5,9,10,11-tetrahydronaphtho[2,3-c]isochromen-3-yl)-2-oxoethyl] (2S,5S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-methylpyrrolidine-2-carboxylate;1-O-tert-butyl 2-O-[3-[2-[(2S,5S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-methylpyrrolidine-2-carbonyl]oxyacetyl]-8-oxo-5,9,10,11-tetrahydronaphtho[3,2-c]isochromen-9-yl] (2S,4S)-4-methylpyrrolidine-1,2-dicarboxylate;hydroperoxymethanone;methane;(2S,5S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-methylpyrrolidine-2-carboxylic acid;(2S,4S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;osmium;osmium(1+);[2-oxo-2-(8-oxo-5,9,10,11-tetrahydronaphtho[2,3-c]isochromen-3-yl)ethyl] (2S,5S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-methylpyrrolidine-2-carboxylate with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of acetic acid;azane;3-(2-bromoacetyl)-5,9,10,11-tetrahydronaphtho[7,6-c]isochromen-8-one;[2-(9-bromo-8-oxo-5,9,10,11-tetrahydronaphtho[2,3-c]isochromen-3-yl)-2-oxoethyl] (2S,5S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-methylpyrrolidine-2-carboxylate;1-O-tert-butyl 2-O-[3-[2-[(2S,5S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-methylpyrrolidine-2-carbonyl]oxyacetyl]-8-oxo-5,9,10,11-tetrahydronaphtho[3,2-c]isochromen-9-yl] (2S,4S)-4-methylpyrrolidine-1,2-dicarboxylate;hydroperoxymethanone;methane;(2S,5S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-methylpyrrolidine-2-carboxylic acid;(2S,4S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;osmium;osmium(1+);[2-oxo-2-(8-oxo-5,9,10,11-tetrahydronaphtho[2,3-c]isochromen-3-yl)ethyl] (2S,5S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-methylpyrrolidine-2-carboxylate?
The IUPAC name of acetic acid;azane;3-(2-bromoacetyl)-5,9,10,11-tetrahydronaphtho[7,6-c]isochromen-8-one;[2-(9-bromo-8-oxo-5,9,10,11-tetrahydronaphtho[2,3-c]isochromen-3-yl)-2-oxoethyl] (2S,5S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-methylpyrrolidine-2-carboxylate;1-O-tert-butyl 2-O-[3-[2-[(2S,5S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-methylpyrrolidine-2-carbonyl]oxyacetyl]-8-oxo-5,9,10,11-tetrahydronaphtho[3,2-c]isochromen-9-yl] (2S,4S)-4-methylpyrrolidine-1,2-dicarboxylate;hydroperoxymethanone;methane;(2S,5S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-methylpyrrolidine-2-carboxylic acid;(2S,4S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;osmium;osmium(1+);[2-oxo-2-(8-oxo-5,9,10,11-tetrahydronaphtho[2,3-c]isochromen-3-yl)ethyl] (2S,5S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-methylpyrrolidine-2-carboxylate (CID 159848856) is acetic acid;azane;3-(2-bromoacetyl)-5,9,10,11-tetrahydronaphtho[7,6-c]isochromen-8-one;[2-(9-bromo-8-oxo-5,9,10,11-tetrahydronaphtho[2,3-c]isochromen-3-yl)-2-oxoethyl] (2S,5S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-methylpyrrolidine-2-carboxylate;1-O-tert-butyl 2-O-[3-[2-[(2S,5S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-methylpyrrolidine-2-carbonyl]oxyacetyl]-8-oxo-5,9,10,11-tetrahydronaphtho[3,2-c]isochromen-9-yl] (2S,4S)-4-methylpyrrolidine-1,2-dicarboxylate;hydroperoxymethanone;methane;(2S,5S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-methylpyrrolidine-2-carboxylic acid;(2S,4S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;osmium;osmium(1+);[2-oxo-2-(8-oxo-5,9,10,11-tetrahydronaphtho[2,3-c]isochromen-3-yl)ethyl] (2S,5S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-methylpyrrolidine-2-carboxylate.
What is the SMILES notation for acetic acid;azane;3-(2-bromoacetyl)-5,9,10,11-tetrahydronaphtho[7,6-c]isochromen-8-one;[2-(9-bromo-8-oxo-5,9,10,11-tetrahydronaphtho[2,3-c]isochromen-3-yl)-2-oxoethyl] (2S,5S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-methylpyrrolidine-2-carboxylate;1-O-tert-butyl 2-O-[3-[2-[(2S,5S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-methylpyrrolidine-2-carbonyl]oxyacetyl]-8-oxo-5,9,10,11-tetrahydronaphtho[3,2-c]isochromen-9-yl] (2S,4S)-4-methylpyrrolidine-1,2-dicarboxylate;hydroperoxymethanone;methane;(2S,5S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-methylpyrrolidine-2-carboxylic acid;(2S,4S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;osmium;osmium(1+);[2-oxo-2-(8-oxo-5,9,10,11-tetrahydronaphtho[2,3-c]isochromen-3-yl)ethyl] (2S,5S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-methylpyrrolidine-2-carboxylate?
The canonical SMILES for acetic acid;azane;3-(2-bromoacetyl)-5,9,10,11-tetrahydronaphtho[7,6-c]isochromen-8-one;[2-(9-bromo-8-oxo-5,9,10,11-tetrahydronaphtho[2,3-c]isochromen-3-yl)-2-oxoethyl] (2S,5S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-methylpyrrolidine-2-carboxylate;1-O-tert-butyl 2-O-[3-[2-[(2S,5S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-methylpyrrolidine-2-carbonyl]oxyacetyl]-8-oxo-5,9,10,11-tetrahydronaphtho[3,2-c]isochromen-9-yl] (2S,4S)-4-methylpyrrolidine-1,2-dicarboxylate;hydroperoxymethanone;methane;(2S,5S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-methylpyrrolidine-2-carboxylic acid;(2S,4S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;osmium;osmium(1+);[2-oxo-2-(8-oxo-5,9,10,11-tetrahydronaphtho[2,3-c]isochromen-3-yl)ethyl] (2S,5S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-methylpyrrolidine-2-carboxylate is C.C.C.C.C.C.C.C.CC(=O)O.COC(=O)N[C@H](C(=O)N1[C@@H](C)CC[C@H]1C(=O)O)C(C)C.COC(=O)N[C@H](C(=O)N1[C@@H](C)CC[C@H]1C(=O)OCC(=O)c1ccc2c(c1)COc1cc3c(cc1-2)CCC(Br)C3=O)C(C)C.COC(=O)N[C@H](C(=O)N1[C@@H](C)CC[C@H]1C(=O)OCC(=O)c1ccc2c(c1)COc1cc3c(cc1-2)CCC(OC(=O)[C@@H]1C[C@H](C)CN1C(=O)OC(C)(C)C)C3=O)C(C)C.COC(=O)N[C@H](C(=O)N1[C@@H](C)CC[C@H]1C(=O)OCC(=O)c1ccc2c(c1)COc1cc3c(cc1-2)CCCC3=O)C(C)C.C[C@H]1C[C@@H](C(=O)O)N(C(=O)OC(C)(C)C)C1.N.O=C(CBr)c1ccc2c(c1)COc1cc3c(cc1-2)CCCC3=O.O=[C-]OO.[Os+].[Os].
What is the InChIKey of acetic acid;azane;3-(2-bromoacetyl)-5,9,10,11-tetrahydronaphtho[7,6-c]isochromen-8-one;[2-(9-bromo-8-oxo-5,9,10,11-tetrahydronaphtho[2,3-c]isochromen-3-yl)-2-oxoethyl] (2S,5S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-methylpyrrolidine-2-carboxylate;1-O-tert-butyl 2-O-[3-[2-[(2S,5S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-methylpyrrolidine-2-carbonyl]oxyacetyl]-8-oxo-5,9,10,11-tetrahydronaphtho[3,2-c]isochromen-9-yl] (2S,4S)-4-methylpyrrolidine-1,2-dicarboxylate;hydroperoxymethanone;methane;(2S,5S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-methylpyrrolidine-2-carboxylic acid;(2S,4S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;osmium;osmium(1+);[2-oxo-2-(8-oxo-5,9,10,11-tetrahydronaphtho[2,3-c]isochromen-3-yl)ethyl] (2S,5S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-methylpyrrolidine-2-carboxylate?
The InChIKey is UEGHTZWTQHLKTO-FOGSVJKXSA-N. The full InChI is InChI=1S/C43H53N3O12.C32H35BrN2O8.C32H36N2O8.C19H15BrO3.C13H22N2O5.C11H19NO4.C2H4O2.CHO3.8CH4.H3N.2Os/c1-22(2)36(44-41(52)54-8)38(49)46-24(4)9-13-31(46)39(50)56-21-33(47)26-10-12-28-27(16-26)20-55-35-18-29-25(17-30(28)35)11-14-34(37(29)48)57-40(51)32-15-23(3)19-45(32)42(53)58-43(5,6)7;1-16(2)28(34-32(40)41-4)30(38)35-17(3)5-10-25(35)31(39)43-15-26(36)19-6-8-21-20(11-19)14-42-27-13-22-18(12-23(21)27)7-9-24(33)29(22)37;1-17(2)29(33-32(39)40-4)30(37)34-18(3)8-11-25(34)31(38)42-16-27(36)20-9-10-22-21(12-20)15-41-28-14-23-19(13-24(22)28)6-5-7-26(23)35;20-9-18(22)12-4-5-14-13(6-12)10-23-19-8-15-11(7-16(14)19)2-1-3-17(15)21;1-7(2)10(14-13(19)20-4)11(16)15-8(3)5-6-9(15)12(17)18;1-7-5-8(9(13)14)12(6-7)10(15)16-11(2,3)4;1-2(3)4;2-1-4-3;;;;;;;;;;;/h10,12,16-18,22-24,31-32,34,36H,9,11,13-15,19-21H2,1-8H3,(H,44,52);6,8,11-13,16-17,24-25,28H,5,7,9-10,14-15H2,1-4H3,(H,34,40);9-10,12-14,17-18,25,29H,5-8,11,15-16H2,1-4H3,(H,33,39);4-8H,1-3,9-10H2;7-10H,5-6H2,1-4H3,(H,14,19)(H,17,18);7-8H,5-6H2,1-4H3,(H,13,14);1H3,(H,3,4);3H;8*1H4;1H3;;/q;;;;;;;-1;;;;;;;;;;;+1/t23-,24-,31-,32-,34?,36-;17-,24?,25-,28-;18-,25-,29-;;8-,9-,10-;7-,8-;;;;;;;;;;;;;/m000.00............./s1.
What are the key properties of acetic acid;azane;3-(2-bromoacetyl)-5,9,10,11-tetrahydronaphtho[7,6-c]isochromen-8-one;[2-(9-bromo-8-oxo-5,9,10,11-tetrahydronaphtho[2,3-c]isochromen-3-yl)-2-oxoethyl] (2S,5S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-methylpyrrolidine-2-carboxylate;1-O-tert-butyl 2-O-[3-[2-[(2S,5S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-methylpyrrolidine-2-carbonyl]oxyacetyl]-8-oxo-5,9,10,11-tetrahydronaphtho[3,2-c]isochromen-9-yl] (2S,4S)-4-methylpyrrolidine-1,2-dicarboxylate;hydroperoxymethanone;methane;(2S,5S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-methylpyrrolidine-2-carboxylic acid;(2S,4S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;osmium;osmium(1+);[2-oxo-2-(8-oxo-5,9,10,11-tetrahydronaphtho[2,3-c]isochromen-3-yl)ethyl] (2S,5S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-methylpyrrolidine-2-carboxylate?
acetic acid;azane;3-(2-bromoacetyl)-5,9,10,11-tetrahydronaphtho[7,6-c]isochromen-8-one;[2-(9-bromo-8-oxo-5,9,10,11-tetrahydronaphtho[2,3-c]isochromen-3-yl)-2-oxoethyl] (2S,5S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-methylpyrrolidine-2-carboxylate;1-O-tert-butyl 2-O-[3-[2-[(2S,5S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-methylpyrrolidine-2-carbonyl]oxyacetyl]-8-oxo-5,9,10,11-tetrahydronaphtho[3,2-c]isochromen-9-yl] (2S,4S)-4-methylpyrrolidine-1,2-dicarboxylate;hydroperoxymethanone;methane;(2S,5S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-methylpyrrolidine-2-carboxylic acid;(2S,4S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;osmium;osmium(1+);[2-oxo-2-(8-oxo-5,9,10,11-tetrahydronaphtho[2,3-c]isochromen-3-yl)ethyl] (2S,5S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-methylpyrrolidine-2-carboxylate has a molecular weight of 3569.83 g/mol, XLogP of 26.06, 31 rotatable bonds, 9 hydrogen bond donors, and 43 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;azane;3-(2-bromoacetyl)-5,9,10,11-tetrahydronaphtho[7,6-c]isochromen-8-one;[2-(9-bromo-8-oxo-5,9,10,11-tetrahydronaphtho[2,3-c]isochromen-3-yl)-2-oxoethyl] (2S,5S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-methylpyrrolidine-2-carboxylate;1-O-tert-butyl 2-O-[3-[2-[(2S,5S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-methylpyrrolidine-2-carbonyl]oxyacetyl]-8-oxo-5,9,10,11-tetrahydronaphtho[3,2-c]isochromen-9-yl] (2S,4S)-4-methylpyrrolidine-1,2-dicarboxylate;hydroperoxymethanone;methane;(2S,5S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-methylpyrrolidine-2-carboxylic acid;(2S,4S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;osmium;osmium(1+);[2-oxo-2-(8-oxo-5,9,10,11-tetrahydronaphtho[2,3-c]isochromen-3-yl)ethyl] (2S,5S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-methylpyrrolidine-2-carboxylate is sourced from PubChem (CID 159848856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).