[(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-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxyiminomethyl]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-formylphenyl]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

C124H169B4N11O34 — CID 160597442

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-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxyiminomethyl]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-formylphenyl]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-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxyiminomethyl]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-formylphenyl]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 (PubChem CID 160597442) has the molecular formula C124H169B4N11O34 and a molecular weight of 2401.01 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-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxyiminomethyl]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-formylphenyl]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.

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-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxyiminomethyl]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-formylphenyl]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
• PubChem CID: 160597442
• Molecular Formula: C124H169B4N11O34
• Molecular Weight: 2401.01 g/mol
• Exact Mass: 2400.22
• 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-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxyiminomethyl]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-formylphenyl]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
• SMILES: C=C1C[C@H]2[C@H](C)N(B(C)O)c3cc(OCc4cc(C=NOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)CCCCCN5C(=O)C=CC5=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(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
• InChI: InChI=1S/C79H115B2N7O24.C45H54B2N4O10/c1-57-43-66-60(4)87(80(5)94)67-51-72(71(96-7)49-65(67)78(93)85(66)53-57)110-56-63-47-61(46-62(48-63)55-109-70-50-68-64(45-59(70)3)77(92)86-54-58(2)44-69(86)79(88(68)81(6)95)112-76-14-10-12-19-108-76)52-83-111-42-41-107-40-39-106-38-37-105-36-35-104-34-33-103-32-31-102-30-29-101-28-27-100-26-25-99-24-23-98-22-21-97-20-17-82-73(89)13-9-8-11-18-84-74(90)15-16-75(84)91;1-26-12-35-29(4)50(46(5)55)36-20-41(40(57-7)18-34(36)44(54)48(35)21-26)60-25-32-16-30(23-52)15-31(17-32)24-59-39-19-37-33(14-28(39)3)43(53)49-22-27(2)13-38(49)45(51(37)47(6)56)61-42-10-8-9-11-58-42/h15-16,45-52,60,66,69,76,79,94-95H,1-2,8-14,17-44,53-56H2,3-7H3,(H,82,89);14-20,23,29,35,38,42,45,55-56H,1-2,8-13,21-22,24-25H2,3-7H3/t60-,66-,69-,76?,79-;29-,35-,38-,42?,45-/m00/s1
• InChIKey: RDUZDLQNFZFMFO-QLAXUZODSA-N
• XLogP: 11.59
• TPSA: 474.09 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 39
• Rotatable Bonds: 67
• Heavy Atoms: 173
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2401.01
LogP ≤ 5	11.59
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	39

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxyiminomethyl]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-formylphenyl]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?

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-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxyiminomethyl]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-formylphenyl]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 (CID 160597442) 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-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxyiminomethyl]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-formylphenyl]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.

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-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxyiminomethyl]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-formylphenyl]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?

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-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxyiminomethyl]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-formylphenyl]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 is C=C1C[C@H]2[C@H](C)N(B(C)O)c3cc(OCc4cc(C=NOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)CCCCCN5C(=O)C=CC5=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(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.

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-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxyiminomethyl]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-formylphenyl]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?

The InChIKey is RDUZDLQNFZFMFO-QLAXUZODSA-N. The full InChI is InChI=1S/C79H115B2N7O24.C45H54B2N4O10/c1-57-43-66-60(4)87(80(5)94)67-51-72(71(96-7)49-65(67)78(93)85(66)53-57)110-56-63-47-61(46-62(48-63)55-109-70-50-68-64(45-59(70)3)77(92)86-54-58(2)44-69(86)79(88(68)81(6)95)112-76-14-10-12-19-108-76)52-83-111-42-41-107-40-39-106-38-37-105-36-35-104-34-33-103-32-31-102-30-29-101-28-27-100-26-25-99-24-23-98-22-21-97-20-17-82-73(89)13-9-8-11-18-84-74(90)15-16-75(84)91;1-26-12-35-29(4)50(46(5)55)36-20-41(40(57-7)18-34(36)44(54)48(35)21-26)60-25-32-16-30(23-52)15-31(17-32)24-59-39-19-37-33(14-28(39)3)43(53)49-22-27(2)13-38(49)45(51(37)47(6)56)61-42-10-8-9-11-58-42/h15-16,45-52,60,66,69,76,79,94-95H,1-2,8-14,17-44,53-56H2,3-7H3,(H,82,89);14-20,23,29,35,38,42,45,55-56H,1-2,8-13,21-22,24-25H2,3-7H3/t60-,66-,69-,76?,79-;29-,35-,38-,42?,45-/m00/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-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxyiminomethyl]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-formylphenyl]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-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxyiminomethyl]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-formylphenyl]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 has a molecular weight of 2401.01 g/mol, XLogP of 11.59, 67 rotatable bonds, 5 hydrogen bond donors, and 39 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-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxyiminomethyl]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-formylphenyl]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 is sourced from PubChem (CID 160597442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).