[(6S,6aS)-3-[[3-[[(6S,6aS)-5-[hydroxy(methyl)boranyl]-2-methoxy-6-methyl-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-5-[3-[3-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]propanoylamino]prop-1-ynyl]phenyl]methoxy]-2-methyl-8-methylidene-6-(oxan-2-yloxy)-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]-methylborinic acid;[(6S,6aS)-3-[[3-[[(6S,6aS)-5-[hydroxy(methyl)boranyl]-2-methoxy-6-methyl-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-5-iodophenyl]methoxy]-2-methyl-8-methylidene-6-(oxan-2-yloxy)-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]-methylborinic acid;N-[2-[2-[2-[2-[3-[3-[3-[[(6S,6aS)-5-[hydroxy(methyl)boranyl]-2-methoxy-6-methyl-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-5-[[(6S,6aS)-5-[hydroxy(methyl)boranyl]-2-methyl-8-methylidene-6-(oxan-2-yloxy)-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]phenyl]prop-2-ynylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]-methylboronamidic acid;3-[2-[2-[2-[3-[hydroxy(methyl)boranyl]propoxy]ethoxy]ethoxy]ethoxy]propanoic acid;methyl-N-[2-[2-[2-[2-[3-oxo-3-(prop-2-ynylamino)propoxy]ethoxy]ethoxy]ethoxy]ethyl]boronamidic acid

C189H268B9IN18O51 — CID 162257031

About [(6S,6aS)-3-[[3-[[(6S,6aS)-5-[hydroxy(methyl)boranyl]-2-methoxy-6-methyl-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-5-[3-[3-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]propanoylamino]prop-1-ynyl]phenyl]methoxy]-2-methyl-8-methylidene-6-(oxan-2-yloxy)-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]-methylborinic acid;[(6S,6aS)-3-[[3-[[(6S,6aS)-5-[hydroxy(methyl)boranyl]-2-methoxy-6-methyl-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-5-iodophenyl]methoxy]-2-methyl-8-methylidene-6-(oxan-2-yloxy)-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]-methylborinic acid;N-[2-[2-[2-[2-[3-[3-[3-[[(6S,6aS)-5-[hydroxy(methyl)boranyl]-2-methoxy-6-methyl-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-5-[[(6S,6aS)-5-[hydroxy(methyl)boranyl]-2-methyl-8-methylidene-6-(oxan-2-yloxy)-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]phenyl]prop-2-ynylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]-methylboronamidic acid;3-[2-[2-[2-[3-[hydroxy(methyl)boranyl]propoxy]ethoxy]ethoxy]ethoxy]propanoic acid;methyl-N-[2-[2-[2-[2-[3-oxo-3-(prop-2-ynylamino)propoxy]ethoxy]ethoxy]ethoxy]ethyl]boronamidic acid

[(6S,6aS)-3-[[3-[[(6S,6aS)-5-[hydroxy(methyl)boranyl]-2-methoxy-6-methyl-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-5-[3-[3-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]propanoylamino]prop-1-ynyl]phenyl]methoxy]-2-methyl-8-methylidene-6-(oxan-2-yloxy)-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]-methylborinic acid;[(6S,6aS)-3-[[3-[[(6S,6aS)-5-[hydroxy(methyl)boranyl]-2-methoxy-6-methyl-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-5-iodophenyl]methoxy]-2-methyl-8-methylidene-6-(oxan-2-yloxy)-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]-methylborinic acid;N-[2-[2-[2-[2-[3-[3-[3-[[(6S,6aS)-5-[hydroxy(methyl)boranyl]-2-methoxy-6-methyl-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-5-[[(6S,6aS)-5-[hydroxy(methyl)boranyl]-2-methyl-8-methylidene-6-(oxan-2-yloxy)-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]phenyl]prop-2-ynylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]-methylboronamidic acid;3-[2-[2-[2-[3-[hydroxy(methyl)boranyl]propoxy]ethoxy]ethoxy]ethoxy]propanoic acid;methyl-N-[2-[2-[2-[2-[3-oxo-3-(prop-2-ynylamino)propoxy]ethoxy]ethoxy]ethoxy]ethyl]boronamidic acid (PubChem CID 162257031) has the molecular formula C189H268B9IN18O51 and a molecular weight of 3832.51 g/mol. Its IUPAC name is [(6S,6aS)-3-[[3-[[(6S,6aS)-5-[hydroxy(methyl)boranyl]-2-methoxy-6-methyl-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-5-[3-[3-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]propanoylamino]prop-1-ynyl]phenyl]methoxy]-2-methyl-8-methylidene-6-(oxan-2-yloxy)-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]-methylborinic acid;[(6S,6aS)-3-[[3-[[(6S,6aS)-5-[hydroxy(methyl)boranyl]-2-methoxy-6-methyl-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-5-iodophenyl]methoxy]-2-methyl-8-methylidene-6-(oxan-2-yloxy)-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]-methylborinic acid;N-[2-[2-[2-[2-[3-[3-[3-[[(6S,6aS)-5-[hydroxy(methyl)boranyl]-2-methoxy-6-methyl-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-5-[[(6S,6aS)-5-[hydroxy(methyl)boranyl]-2-methyl-8-methylidene-6-(oxan-2-yloxy)-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]phenyl]prop-2-ynylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]-methylboronamidic acid;3-[2-[2-[2-[3-[hydroxy(methyl)boranyl]propoxy]ethoxy]ethoxy]ethoxy]propanoic acid;methyl-N-[2-[2-[2-[2-[3-oxo-3-(prop-2-ynylamino)propoxy]ethoxy]ethoxy]ethoxy]ethyl]boronamidic acid.

Molecular Properties

• Compound Name: [(6S,6aS)-3-[[3-[[(6S,6aS)-5-[hydroxy(methyl)boranyl]-2-methoxy-6-methyl-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-5-[3-[3-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]propanoylamino]prop-1-ynyl]phenyl]methoxy]-2-methyl-8-methylidene-6-(oxan-2-yloxy)-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]-methylborinic acid;[(6S,6aS)-3-[[3-[[(6S,6aS)-5-[hydroxy(methyl)boranyl]-2-methoxy-6-methyl-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-5-iodophenyl]methoxy]-2-methyl-8-methylidene-6-(oxan-2-yloxy)-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]-methylborinic acid;N-[2-[2-[2-[2-[3-[3-[3-[[(6S,6aS)-5-[hydroxy(methyl)boranyl]-2-methoxy-6-methyl-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-5-[[(6S,6aS)-5-[hydroxy(methyl)boranyl]-2-methyl-8-methylidene-6-(oxan-2-yloxy)-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]phenyl]prop-2-ynylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]-methylboronamidic acid;3-[2-[2-[2-[3-[hydroxy(methyl)boranyl]propoxy]ethoxy]ethoxy]ethoxy]propanoic acid;methyl-N-[2-[2-[2-[2-[3-oxo-3-(prop-2-ynylamino)propoxy]ethoxy]ethoxy]ethoxy]ethyl]boronamidic acid
• PubChem CID: 162257031
• Molecular Formula: C189H268B9IN18O51
• Molecular Weight: 3832.51 g/mol
• Exact Mass: 3831.88
• IUPAC Name: [(6S,6aS)-3-[[3-[[(6S,6aS)-5-[hydroxy(methyl)boranyl]-2-methoxy-6-methyl-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-5-[3-[3-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]propanoylamino]prop-1-ynyl]phenyl]methoxy]-2-methyl-8-methylidene-6-(oxan-2-yloxy)-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]-methylborinic acid;[(6S,6aS)-3-[[3-[[(6S,6aS)-5-[hydroxy(methyl)boranyl]-2-methoxy-6-methyl-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-5-iodophenyl]methoxy]-2-methyl-8-methylidene-6-(oxan-2-yloxy)-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]-methylborinic acid;N-[2-[2-[2-[2-[3-[3-[3-[[(6S,6aS)-5-[hydroxy(methyl)boranyl]-2-methoxy-6-methyl-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-5-[[(6S,6aS)-5-[hydroxy(methyl)boranyl]-2-methyl-8-methylidene-6-(oxan-2-yloxy)-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]phenyl]prop-2-ynylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]-methylboronamidic acid;3-[2-[2-[2-[3-[hydroxy(methyl)boranyl]propoxy]ethoxy]ethoxy]ethoxy]propanoic acid;methyl-N-[2-[2-[2-[2-[3-oxo-3-(prop-2-ynylamino)propoxy]ethoxy]ethoxy]ethoxy]ethyl]boronamidic acid
• SMILES: C#CCNC(=O)CCOCCOCCOCCOCCNB(C)O.C=C1C[C@H]2[C@H](C)N(B(C)O)c3cc(OCc4cc(C#CCNC(=O)CCOCCOCCOCCOCCN)cc(COc5cc6c(cc5C)C(=O)N5CC(=C)C[C@H]5[C@H](OC5CCCCO5)N6B(C)O)c4)c(OC)cc3C(=O)N2C1.C=C1C[C@H]2[C@H](C)N(B(C)O)c3cc(OCc4cc(C#CCNC(=O)CCOCCOCCOCCOCCNB(C)O)cc(COc5cc6c(cc5C)C(=O)N5CC(=C)C[C@H]5[C@H](OC5CCCCO5)N6B(C)O)c4)c(OC)cc3C(=O)N2C1.C=C1C[C@H]2[C@H](C)N(B(C)O)c3cc(OCc4cc(I)cc(COc5cc6c(cc5C)C(=O)N5CC(=C)C[C@H]5[C@H](OC5CCCCO5)N6B(C)O)c4)c(OC)cc3C(=O)N2C1.CB(O)CCCOCCOCCOCCOCCC(=O)O
• InChI: InChI=1S/C59H81B3N6O15.C58H78B2N6O14.C44H53B2IN4O9.C15H29BN2O6.C13H27BO7/c1-39-26-48-42(4)67(61(6)73)49-34-54(53(75-8)32-47(49)58(71)65(48)35-39)82-38-45-30-43(12-11-15-63-55(69)14-18-76-20-22-78-24-25-79-23-21-77-19-16-64-60(5)72)29-44(31-45)37-81-52-33-50-46(28-41(52)3)57(70)66-36-40(2)27-51(66)59(68(50)62(7)74)83-56-13-9-10-17-80-56;1-38-25-47-41(4)65(59(5)70)48-33-53(52(72-7)31-46(48)57(69)63(47)34-38)79-37-44-29-42(11-10-15-62-54(67)13-17-73-19-21-75-23-24-76-22-20-74-18-14-61)28-43(30-44)36-78-51-32-49-45(27-40(51)3)56(68)64-35-39(2)26-50(64)58(66(49)60(6)71)80-55-12-8-9-16-77-55;1-25-12-34-28(4)50(45(5)54)35-20-40(39(56-7)18-33(35)43(53)48(34)21-25)59-24-30-15-29(16-31(47)17-30)23-58-38-19-36-32(14-27(38)3)42(52)49-22-26(2)13-37(49)44(51(36)46(6)55)60-41-10-8-9-11-57-41;1-3-5-17-15(19)4-7-21-9-11-23-13-14-24-12-10-22-8-6-18-16(2)20;1-14(17)4-2-5-18-7-9-20-11-12-21-10-8-19-6-3-13(15)16/h28-34,42,48,51,56,59,64,72-74H,1-2,9-10,13-27,35-38H2,3-8H3,(H,63,69);27-33,41,47,50,55,58,70-71H,1-2,8-9,12-26,34-37,61H2,3-7H3,(H,62,67);14-20,28,34,37,41,44,54-55H,1-2,8-13,21-24H2,3-7H3;1,18,20H,4-14H2,2H3,(H,17,19);17H,2-12H2,1H3,(H,15,16)/t42-,48-,51-,56?,59-;41-,47-,50-,55?,58-;28-,34-,37-,41?,44-;;/m000../s1
• InChIKey: ZYSQALTUODDIPA-BYUADXJWSA-N
• XLogP: 15.00
• TPSA: 784.18 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 59
• Rotatable Bonds: 98
• Heavy Atoms: 268
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3832.51
LogP ≤ 5	15.00
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	59

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(6S,6aS)-3-[[3-[[(6S,6aS)-5-[hydroxy(methyl)boranyl]-2-methoxy-6-methyl-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-5-[3-[3-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]propanoylamino]prop-1-ynyl]phenyl]methoxy]-2-methyl-8-methylidene-6-(oxan-2-yloxy)-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]-methylborinic acid;[(6S,6aS)-3-[[3-[[(6S,6aS)-5-[hydroxy(methyl)boranyl]-2-methoxy-6-methyl-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-5-iodophenyl]methoxy]-2-methyl-8-methylidene-6-(oxan-2-yloxy)-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]-methylborinic acid;N-[2-[2-[2-[2-[3-[3-[3-[[(6S,6aS)-5-[hydroxy(methyl)boranyl]-2-methoxy-6-methyl-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-5-[[(6S,6aS)-5-[hydroxy(methyl)boranyl]-2-methyl-8-methylidene-6-(oxan-2-yloxy)-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]phenyl]prop-2-ynylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]-methylboronamidic acid;3-[2-[2-[2-[3-[hydroxy(methyl)boranyl]propoxy]ethoxy]ethoxy]ethoxy]propanoic acid;methyl-N-[2-[2-[2-[2-[3-oxo-3-(prop-2-ynylamino)propoxy]ethoxy]ethoxy]ethoxy]ethyl]boronamidic acid?

The IUPAC name of [(6S,6aS)-3-[[3-[[(6S,6aS)-5-[hydroxy(methyl)boranyl]-2-methoxy-6-methyl-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-5-[3-[3-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]propanoylamino]prop-1-ynyl]phenyl]methoxy]-2-methyl-8-methylidene-6-(oxan-2-yloxy)-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]-methylborinic acid;[(6S,6aS)-3-[[3-[[(6S,6aS)-5-[hydroxy(methyl)boranyl]-2-methoxy-6-methyl-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-5-iodophenyl]methoxy]-2-methyl-8-methylidene-6-(oxan-2-yloxy)-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]-methylborinic acid;N-[2-[2-[2-[2-[3-[3-[3-[[(6S,6aS)-5-[hydroxy(methyl)boranyl]-2-methoxy-6-methyl-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-5-[[(6S,6aS)-5-[hydroxy(methyl)boranyl]-2-methyl-8-methylidene-6-(oxan-2-yloxy)-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]phenyl]prop-2-ynylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]-methylboronamidic acid;3-[2-[2-[2-[3-[hydroxy(methyl)boranyl]propoxy]ethoxy]ethoxy]ethoxy]propanoic acid;methyl-N-[2-[2-[2-[2-[3-oxo-3-(prop-2-ynylamino)propoxy]ethoxy]ethoxy]ethoxy]ethyl]boronamidic acid (CID 162257031) is [(6S,6aS)-3-[[3-[[(6S,6aS)-5-[hydroxy(methyl)boranyl]-2-methoxy-6-methyl-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-5-[3-[3-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]propanoylamino]prop-1-ynyl]phenyl]methoxy]-2-methyl-8-methylidene-6-(oxan-2-yloxy)-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]-methylborinic acid;[(6S,6aS)-3-[[3-[[(6S,6aS)-5-[hydroxy(methyl)boranyl]-2-methoxy-6-methyl-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-5-iodophenyl]methoxy]-2-methyl-8-methylidene-6-(oxan-2-yloxy)-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]-methylborinic acid;N-[2-[2-[2-[2-[3-[3-[3-[[(6S,6aS)-5-[hydroxy(methyl)boranyl]-2-methoxy-6-methyl-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-5-[[(6S,6aS)-5-[hydroxy(methyl)boranyl]-2-methyl-8-methylidene-6-(oxan-2-yloxy)-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]phenyl]prop-2-ynylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]-methylboronamidic acid;3-[2-[2-[2-[3-[hydroxy(methyl)boranyl]propoxy]ethoxy]ethoxy]ethoxy]propanoic acid;methyl-N-[2-[2-[2-[2-[3-oxo-3-(prop-2-ynylamino)propoxy]ethoxy]ethoxy]ethoxy]ethyl]boronamidic acid.

What is the SMILES notation for [(6S,6aS)-3-[[3-[[(6S,6aS)-5-[hydroxy(methyl)boranyl]-2-methoxy-6-methyl-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-5-[3-[3-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]propanoylamino]prop-1-ynyl]phenyl]methoxy]-2-methyl-8-methylidene-6-(oxan-2-yloxy)-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]-methylborinic acid;[(6S,6aS)-3-[[3-[[(6S,6aS)-5-[hydroxy(methyl)boranyl]-2-methoxy-6-methyl-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-5-iodophenyl]methoxy]-2-methyl-8-methylidene-6-(oxan-2-yloxy)-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]-methylborinic acid;N-[2-[2-[2-[2-[3-[3-[3-[[(6S,6aS)-5-[hydroxy(methyl)boranyl]-2-methoxy-6-methyl-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-5-[[(6S,6aS)-5-[hydroxy(methyl)boranyl]-2-methyl-8-methylidene-6-(oxan-2-yloxy)-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]phenyl]prop-2-ynylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]-methylboronamidic acid;3-[2-[2-[2-[3-[hydroxy(methyl)boranyl]propoxy]ethoxy]ethoxy]ethoxy]propanoic acid;methyl-N-[2-[2-[2-[2-[3-oxo-3-(prop-2-ynylamino)propoxy]ethoxy]ethoxy]ethoxy]ethyl]boronamidic acid?

The canonical SMILES for [(6S,6aS)-3-[[3-[[(6S,6aS)-5-[hydroxy(methyl)boranyl]-2-methoxy-6-methyl-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-5-[3-[3-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]propanoylamino]prop-1-ynyl]phenyl]methoxy]-2-methyl-8-methylidene-6-(oxan-2-yloxy)-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]-methylborinic acid;[(6S,6aS)-3-[[3-[[(6S,6aS)-5-[hydroxy(methyl)boranyl]-2-methoxy-6-methyl-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-5-iodophenyl]methoxy]-2-methyl-8-methylidene-6-(oxan-2-yloxy)-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]-methylborinic acid;N-[2-[2-[2-[2-[3-[3-[3-[[(6S,6aS)-5-[hydroxy(methyl)boranyl]-2-methoxy-6-methyl-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-5-[[(6S,6aS)-5-[hydroxy(methyl)boranyl]-2-methyl-8-methylidene-6-(oxan-2-yloxy)-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]phenyl]prop-2-ynylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]-methylboronamidic acid;3-[2-[2-[2-[3-[hydroxy(methyl)boranyl]propoxy]ethoxy]ethoxy]ethoxy]propanoic acid;methyl-N-[2-[2-[2-[2-[3-oxo-3-(prop-2-ynylamino)propoxy]ethoxy]ethoxy]ethoxy]ethyl]boronamidic acid is C#CCNC(=O)CCOCCOCCOCCOCCNB(C)O.C=C1C[C@H]2[C@H](C)N(B(C)O)c3cc(OCc4cc(C#CCNC(=O)CCOCCOCCOCCOCCN)cc(COc5cc6c(cc5C)C(=O)N5CC(=C)C[C@H]5[C@H](OC5CCCCO5)N6B(C)O)c4)c(OC)cc3C(=O)N2C1.C=C1C[C@H]2[C@H](C)N(B(C)O)c3cc(OCc4cc(C#CCNC(=O)CCOCCOCCOCCOCCNB(C)O)cc(COc5cc6c(cc5C)C(=O)N5CC(=C)C[C@H]5[C@H](OC5CCCCO5)N6B(C)O)c4)c(OC)cc3C(=O)N2C1.C=C1C[C@H]2[C@H](C)N(B(C)O)c3cc(OCc4cc(I)cc(COc5cc6c(cc5C)C(=O)N5CC(=C)C[C@H]5[C@H](OC5CCCCO5)N6B(C)O)c4)c(OC)cc3C(=O)N2C1.CB(O)CCCOCCOCCOCCOCCC(=O)O.

What is the InChIKey of [(6S,6aS)-3-[[3-[[(6S,6aS)-5-[hydroxy(methyl)boranyl]-2-methoxy-6-methyl-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-5-[3-[3-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]propanoylamino]prop-1-ynyl]phenyl]methoxy]-2-methyl-8-methylidene-6-(oxan-2-yloxy)-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]-methylborinic acid;[(6S,6aS)-3-[[3-[[(6S,6aS)-5-[hydroxy(methyl)boranyl]-2-methoxy-6-methyl-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-5-iodophenyl]methoxy]-2-methyl-8-methylidene-6-(oxan-2-yloxy)-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]-methylborinic acid;N-[2-[2-[2-[2-[3-[3-[3-[[(6S,6aS)-5-[hydroxy(methyl)boranyl]-2-methoxy-6-methyl-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-5-[[(6S,6aS)-5-[hydroxy(methyl)boranyl]-2-methyl-8-methylidene-6-(oxan-2-yloxy)-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]phenyl]prop-2-ynylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]-methylboronamidic acid;3-[2-[2-[2-[3-[hydroxy(methyl)boranyl]propoxy]ethoxy]ethoxy]ethoxy]propanoic acid;methyl-N-[2-[2-[2-[2-[3-oxo-3-(prop-2-ynylamino)propoxy]ethoxy]ethoxy]ethoxy]ethyl]boronamidic acid?

The InChIKey is ZYSQALTUODDIPA-BYUADXJWSA-N. The full InChI is InChI=1S/C59H81B3N6O15.C58H78B2N6O14.C44H53B2IN4O9.C15H29BN2O6.C13H27BO7/c1-39-26-48-42(4)67(61(6)73)49-34-54(53(75-8)32-47(49)58(71)65(48)35-39)82-38-45-30-43(12-11-15-63-55(69)14-18-76-20-22-78-24-25-79-23-21-77-19-16-64-60(5)72)29-44(31-45)37-81-52-33-50-46(28-41(52)3)57(70)66-36-40(2)27-51(66)59(68(50)62(7)74)83-56-13-9-10-17-80-56;1-38-25-47-41(4)65(59(5)70)48-33-53(52(72-7)31-46(48)57(69)63(47)34-38)79-37-44-29-42(11-10-15-62-54(67)13-17-73-19-21-75-23-24-76-22-20-74-18-14-61)28-43(30-44)36-78-51-32-49-45(27-40(51)3)56(68)64-35-39(2)26-50(64)58(66(49)60(6)71)80-55-12-8-9-16-77-55;1-25-12-34-28(4)50(45(5)54)35-20-40(39(56-7)18-33(35)43(53)48(34)21-25)59-24-30-15-29(16-31(47)17-30)23-58-38-19-36-32(14-27(38)3)42(52)49-22-26(2)13-37(49)44(51(36)46(6)55)60-41-10-8-9-11-57-41;1-3-5-17-15(19)4-7-21-9-11-23-13-14-24-12-10-22-8-6-18-16(2)20;1-14(17)4-2-5-18-7-9-20-11-12-21-10-8-19-6-3-13(15)16/h28-34,42,48,51,56,59,64,72-74H,1-2,9-10,13-27,35-38H2,3-8H3,(H,63,69);27-33,41,47,50,55,58,70-71H,1-2,8-9,12-26,34-37,61H2,3-7H3,(H,62,67);14-20,28,34,37,41,44,54-55H,1-2,8-13,21-24H2,3-7H3;1,18,20H,4-14H2,2H3,(H,17,19);17H,2-12H2,1H3,(H,15,16)/t42-,48-,51-,56?,59-;41-,47-,50-,55?,58-;28-,34-,37-,41?,44-;;/m000../s1.

What are the key properties of [(6S,6aS)-3-[[3-[[(6S,6aS)-5-[hydroxy(methyl)boranyl]-2-methoxy-6-methyl-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-5-[3-[3-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]propanoylamino]prop-1-ynyl]phenyl]methoxy]-2-methyl-8-methylidene-6-(oxan-2-yloxy)-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]-methylborinic acid;[(6S,6aS)-3-[[3-[[(6S,6aS)-5-[hydroxy(methyl)boranyl]-2-methoxy-6-methyl-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-5-iodophenyl]methoxy]-2-methyl-8-methylidene-6-(oxan-2-yloxy)-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]-methylborinic acid;N-[2-[2-[2-[2-[3-[3-[3-[[(6S,6aS)-5-[hydroxy(methyl)boranyl]-2-methoxy-6-methyl-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-5-[[(6S,6aS)-5-[hydroxy(methyl)boranyl]-2-methyl-8-methylidene-6-(oxan-2-yloxy)-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]phenyl]prop-2-ynylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]-methylboronamidic acid;3-[2-[2-[2-[3-[hydroxy(methyl)boranyl]propoxy]ethoxy]ethoxy]ethoxy]propanoic acid;methyl-N-[2-[2-[2-[2-[3-oxo-3-(prop-2-ynylamino)propoxy]ethoxy]ethoxy]ethoxy]ethyl]boronamidic acid?

[(6S,6aS)-3-[[3-[[(6S,6aS)-5-[hydroxy(methyl)boranyl]-2-methoxy-6-methyl-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-5-[3-[3-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]propanoylamino]prop-1-ynyl]phenyl]methoxy]-2-methyl-8-methylidene-6-(oxan-2-yloxy)-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]-methylborinic acid;[(6S,6aS)-3-[[3-[[(6S,6aS)-5-[hydroxy(methyl)boranyl]-2-methoxy-6-methyl-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-5-iodophenyl]methoxy]-2-methyl-8-methylidene-6-(oxan-2-yloxy)-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]-methylborinic acid;N-[2-[2-[2-[2-[3-[3-[3-[[(6S,6aS)-5-[hydroxy(methyl)boranyl]-2-methoxy-6-methyl-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-5-[[(6S,6aS)-5-[hydroxy(methyl)boranyl]-2-methyl-8-methylidene-6-(oxan-2-yloxy)-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]phenyl]prop-2-ynylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]-methylboronamidic acid;3-[2-[2-[2-[3-[hydroxy(methyl)boranyl]propoxy]ethoxy]ethoxy]ethoxy]propanoic acid;methyl-N-[2-[2-[2-[2-[3-oxo-3-(prop-2-ynylamino)propoxy]ethoxy]ethoxy]ethoxy]ethyl]boronamidic acid has a molecular weight of 3832.51 g/mol, XLogP of 15.00, 98 rotatable bonds, 16 hydrogen bond donors, and 59 hydrogen bond acceptors.

Where does this data come from?

All data for [(6S,6aS)-3-[[3-[[(6S,6aS)-5-[hydroxy(methyl)boranyl]-2-methoxy-6-methyl-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-5-[3-[3-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]propanoylamino]prop-1-ynyl]phenyl]methoxy]-2-methyl-8-methylidene-6-(oxan-2-yloxy)-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]-methylborinic acid;[(6S,6aS)-3-[[3-[[(6S,6aS)-5-[hydroxy(methyl)boranyl]-2-methoxy-6-methyl-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-5-iodophenyl]methoxy]-2-methyl-8-methylidene-6-(oxan-2-yloxy)-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]-methylborinic acid;N-[2-[2-[2-[2-[3-[3-[3-[[(6S,6aS)-5-[hydroxy(methyl)boranyl]-2-methoxy-6-methyl-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-5-[[(6S,6aS)-5-[hydroxy(methyl)boranyl]-2-methyl-8-methylidene-6-(oxan-2-yloxy)-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]phenyl]prop-2-ynylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]-methylboronamidic acid;3-[2-[2-[2-[3-[hydroxy(methyl)boranyl]propoxy]ethoxy]ethoxy]ethoxy]propanoic acid;methyl-N-[2-[2-[2-[2-[3-oxo-3-(prop-2-ynylamino)propoxy]ethoxy]ethoxy]ethoxy]ethyl]boronamidic acid is sourced from PubChem (CID 162257031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).