[5-[[(3aS,4R,8R,8aS)-4,8-dibenzyl-7-(4-hydroxybutyl)-2,2-dimethyl-6-oxo-3a,4,8,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3]diazepin-5-yl]methyl]-3-[bis(oxaboriran-2-yl)amino]indazol-1-yl]-methylborinic acid

C37H46B3N5O7 — CID 59131648

IUPAC[5-[[(3aS,4R,8R,8aS)-4,8-dibenzyl-7-(4-hydroxybutyl)-2,2-dimethyl-6-oxo-3a,4,8,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3]diazepin-5-yl]methyl]-3-[bis(oxaboriran-2-yl)amino]indazol-1-yl]-methylborinic acid
SMILESCB(O)n1nc(N(B2CO2)B2CO2)c2cc(CN3C(=O)N(CCCCO)[C@H](Cc4ccccc4)[C@@H]4OC(C)(C)O[C@H]4[C@H]3Cc3ccccc3)ccc21
InChIInChI=1S/C37H46B3N5O7/c1-37(2)51-33-31(21-26-12-6-4-7-13-26)42(18-10-11-19-46)36(47)43(32(34(33)52-37)22-27-14-8-5-9-15-27)23-28-16-17-30-29(20-28)35(41-45(30)38(3)48)44(39-24-49-39)40-25-50-40/h4-9,12-17,20,31-34,46,48H,10-11,18-19,21-25H2,1-3H3/t31-,32-,33+,34+/m1/s1
InChIKeyWRJBOOZPCHEZMR-WZJLIZBTSA-N
MW705.24 g/mol
LogP3.67
Rot. Bonds14

About [5-[[(3aS,4R,8R,8aS)-4,8-dibenzyl-7-(4-hydroxybutyl)-2,2-dimethyl-6-oxo-3a,4,8,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3]diazepin-5-yl]methyl]-3-[bis(oxaboriran-2-yl)amino]indazol-1-yl]-methylborinic acid

[5-[[(3aS,4R,8R,8aS)-4,8-dibenzyl-7-(4-hydroxybutyl)-2,2-dimethyl-6-oxo-3a,4,8,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3]diazepin-5-yl]methyl]-3-[bis(oxaboriran-2-yl)amino]indazol-1-yl]-methylborinic acid (PubChem CID 59131648) has the molecular formula C37H46B3N5O7 and a molecular weight of 705.24 g/mol. Its IUPAC name is [5-[[(3aS,4R,8R,8aS)-4,8-dibenzyl-7-(4-hydroxybutyl)-2,2-dimethyl-6-oxo-3a,4,8,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3]diazepin-5-yl]methyl]-3-[bis(oxaboriran-2-yl)amino]indazol-1-yl]-methylborinic acid.

Molecular Properties

Compound Name[5-[[(3aS,4R,8R,8aS)-4,8-dibenzyl-7-(4-hydroxybutyl)-2,2-dimethyl-6-oxo-3a,4,8,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3]diazepin-5-yl]methyl]-3-[bis(oxaboriran-2-yl)amino]indazol-1-yl]-methylborinic acid
PubChem CID59131648
Molecular FormulaC37H46B3N5O7
Molecular Weight705.24 g/mol
Exact Mass705.37
IUPAC Name[5-[[(3aS,4R,8R,8aS)-4,8-dibenzyl-7-(4-hydroxybutyl)-2,2-dimethyl-6-oxo-3a,4,8,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3]diazepin-5-yl]methyl]-3-[bis(oxaboriran-2-yl)amino]indazol-1-yl]-methylborinic acid
SMILESCB(O)n1nc(N(B2CO2)B2CO2)c2cc(CN3C(=O)N(CCCCO)[C@H](Cc4ccccc4)[C@@H]4OC(C)(C)O[C@H]4[C@H]3Cc3ccccc3)ccc21
InChIInChI=1S/C37H46B3N5O7/c1-37(2)51-33-31(21-26-12-6-4-7-13-26)42(18-10-11-19-46)36(47)43(32(34(33)52-37)22-27-14-8-5-9-15-27)23-28-16-17-30-29(20-28)35(41-45(30)38(3)48)44(39-24-49-39)40-25-50-40/h4-9,12-17,20,31-34,46,48H,10-11,18-19,21-25H2,1-3H3/t31-,32-,33+,34+/m1/s1
InChIKeyWRJBOOZPCHEZMR-WZJLIZBTSA-N
XLogP3.67
TPSA128.59 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms52
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500705.24
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [5-[[(3aS,4R,8R,8aS)-4,8-dibenzyl-7-(4-hydroxybutyl)-2,2-dimethyl-6-oxo-3a,4,8,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3]diazepin-5-yl]methyl]-3-[bis(oxaboriran-2-yl)amino]indazol-1-yl]-methylborinic acid?
The IUPAC name of [5-[[(3aS,4R,8R,8aS)-4,8-dibenzyl-7-(4-hydroxybutyl)-2,2-dimethyl-6-oxo-3a,4,8,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3]diazepin-5-yl]methyl]-3-[bis(oxaboriran-2-yl)amino]indazol-1-yl]-methylborinic acid (CID 59131648) is [5-[[(3aS,4R,8R,8aS)-4,8-dibenzyl-7-(4-hydroxybutyl)-2,2-dimethyl-6-oxo-3a,4,8,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3]diazepin-5-yl]methyl]-3-[bis(oxaboriran-2-yl)amino]indazol-1-yl]-methylborinic acid.
What is the SMILES notation for [5-[[(3aS,4R,8R,8aS)-4,8-dibenzyl-7-(4-hydroxybutyl)-2,2-dimethyl-6-oxo-3a,4,8,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3]diazepin-5-yl]methyl]-3-[bis(oxaboriran-2-yl)amino]indazol-1-yl]-methylborinic acid?
The canonical SMILES for [5-[[(3aS,4R,8R,8aS)-4,8-dibenzyl-7-(4-hydroxybutyl)-2,2-dimethyl-6-oxo-3a,4,8,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3]diazepin-5-yl]methyl]-3-[bis(oxaboriran-2-yl)amino]indazol-1-yl]-methylborinic acid is CB(O)n1nc(N(B2CO2)B2CO2)c2cc(CN3C(=O)N(CCCCO)[C@H](Cc4ccccc4)[C@@H]4OC(C)(C)O[C@H]4[C@H]3Cc3ccccc3)ccc21.
What is the InChIKey of [5-[[(3aS,4R,8R,8aS)-4,8-dibenzyl-7-(4-hydroxybutyl)-2,2-dimethyl-6-oxo-3a,4,8,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3]diazepin-5-yl]methyl]-3-[bis(oxaboriran-2-yl)amino]indazol-1-yl]-methylborinic acid?
The InChIKey is WRJBOOZPCHEZMR-WZJLIZBTSA-N. The full InChI is InChI=1S/C37H46B3N5O7/c1-37(2)51-33-31(21-26-12-6-4-7-13-26)42(18-10-11-19-46)36(47)43(32(34(33)52-37)22-27-14-8-5-9-15-27)23-28-16-17-30-29(20-28)35(41-45(30)38(3)48)44(39-24-49-39)40-25-50-40/h4-9,12-17,20,31-34,46,48H,10-11,18-19,21-25H2,1-3H3/t31-,32-,33+,34+/m1/s1.
What are the key properties of [5-[[(3aS,4R,8R,8aS)-4,8-dibenzyl-7-(4-hydroxybutyl)-2,2-dimethyl-6-oxo-3a,4,8,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3]diazepin-5-yl]methyl]-3-[bis(oxaboriran-2-yl)amino]indazol-1-yl]-methylborinic acid?
[5-[[(3aS,4R,8R,8aS)-4,8-dibenzyl-7-(4-hydroxybutyl)-2,2-dimethyl-6-oxo-3a,4,8,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3]diazepin-5-yl]methyl]-3-[bis(oxaboriran-2-yl)amino]indazol-1-yl]-methylborinic acid has a molecular weight of 705.24 g/mol, XLogP of 3.67, 14 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[[(3aS,4R,8R,8aS)-4,8-dibenzyl-7-(4-hydroxybutyl)-2,2-dimethyl-6-oxo-3a,4,8,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3]diazepin-5-yl]methyl]-3-[bis(oxaboriran-2-yl)amino]indazol-1-yl]-methylborinic acid is sourced from PubChem (CID 59131648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).