[(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-[3-(prop-2-ynoxycarbonylamino)propanoylamino]ethoxy]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

C65H85B2N7O17 — CID 158134945

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-[3-(prop-2-ynoxycarbonylamino)propanoylamino]ethoxy]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-[3-[3-[2-[2-[2-[2-[3-(prop-2-ynoxycarbonylamino)propanoylamino]ethoxy]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 (PubChem CID 158134945) has the molecular formula C65H85B2N7O17 and a molecular weight of 1258.05 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-[3-(prop-2-ynoxycarbonylamino)propanoylamino]ethoxy]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.

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-[3-(prop-2-ynoxycarbonylamino)propanoylamino]ethoxy]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
• PubChem CID: 158134945
• Molecular Formula: C65H85B2N7O17
• Molecular Weight: 1258.05 g/mol
• Exact Mass: 1257.62
• 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-[3-(prop-2-ynoxycarbonylamino)propanoylamino]ethoxy]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
• SMILES: C#CCOC(=O)NCCC(=O)NCCOCCOCCOCCOCCC(=O)NCC#Cc1cc(COc2cc3c(cc2C)C(=O)N2CC(=C)C[C@H]2[C@H](OC2CCCCO2)N3B(C)O)cc(COc2cc3c(cc2OC)C(=O)N2CC(=C)C[C@H]2[C@H](C)N3B(C)O)c1
• InChI: InChI=1S/C65H85B2N7O17/c1-9-20-88-65(79)70-18-15-59(75)69-19-23-84-25-27-86-29-28-85-26-24-83-22-16-60(76)68-17-12-13-47-33-48(35-49(34-47)42-90-58-38-53-51(36-57(58)82-8)63(78)71-39-43(2)30-52(71)46(5)73(53)66(6)80)41-89-56-37-54-50(32-45(56)4)62(77)72-40-44(3)31-55(72)64(74(54)67(7)81)91-61-14-10-11-21-87-61/h1,32-38,46,52,55,61,64,80-81H,2-3,10-11,14-31,39-42H2,4-8H3,(H,68,76)(H,69,75)(H,70,79)/t46-,52-,55-,61?,64-/m0/s1
• InChIKey: JXLXTUYLSIJUJW-RHSNPZQPSA-N
• XLogP: 4.61
• TPSA: 267.16 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 19
• Rotatable Bonds: 31
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1258.05
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', '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-[3-(prop-2-ynoxycarbonylamino)propanoylamino]ethoxy]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?

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-[3-(prop-2-ynoxycarbonylamino)propanoylamino]ethoxy]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 (CID 158134945) 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-[3-(prop-2-ynoxycarbonylamino)propanoylamino]ethoxy]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.

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-[3-(prop-2-ynoxycarbonylamino)propanoylamino]ethoxy]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?

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-[3-(prop-2-ynoxycarbonylamino)propanoylamino]ethoxy]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 is C#CCOC(=O)NCCC(=O)NCCOCCOCCOCCOCCC(=O)NCC#Cc1cc(COc2cc3c(cc2C)C(=O)N2CC(=C)C[C@H]2[C@H](OC2CCCCO2)N3B(C)O)cc(COc2cc3c(cc2OC)C(=O)N2CC(=C)C[C@H]2[C@H](C)N3B(C)O)c1.

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-[3-(prop-2-ynoxycarbonylamino)propanoylamino]ethoxy]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?

The InChIKey is JXLXTUYLSIJUJW-RHSNPZQPSA-N. The full InChI is InChI=1S/C65H85B2N7O17/c1-9-20-88-65(79)70-18-15-59(75)69-19-23-84-25-27-86-29-28-85-26-24-83-22-16-60(76)68-17-12-13-47-33-48(35-49(34-47)42-90-58-38-53-51(36-57(58)82-8)63(78)71-39-43(2)30-52(71)46(5)73(53)66(6)80)41-89-56-37-54-50(32-45(56)4)62(77)72-40-44(3)31-55(72)64(74(54)67(7)81)91-61-14-10-11-21-87-61/h1,32-38,46,52,55,61,64,80-81H,2-3,10-11,14-31,39-42H2,4-8H3,(H,68,76)(H,69,75)(H,70,79)/t46-,52-,55-,61?,64-/m0/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-[3-(prop-2-ynoxycarbonylamino)propanoylamino]ethoxy]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-[3-[3-[2-[2-[2-[2-[3-(prop-2-ynoxycarbonylamino)propanoylamino]ethoxy]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 has a molecular weight of 1258.05 g/mol, XLogP of 4.61, 31 rotatable bonds, 5 hydrogen bond donors, and 19 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-[3-(prop-2-ynoxycarbonylamino)propanoylamino]ethoxy]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 is sourced from PubChem (CID 158134945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).