tert-butyl 5-[[(3aS,4R,8R,8aS)-4,8-dibenzyl-7-(3-hydroxypropyl)-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]indazole-1-carboxylate

C40H49B2N5O8 — CID 59131615

IUPACtert-butyl 5-[[(3aS,4R,8R,8aS)-4,8-dibenzyl-7-(3-hydroxypropyl)-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]indazole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1nc(N(B2CO2)B2CO2)c2cc(CN3C(=O)N(CCCO)[C@H](Cc4ccccc4)[C@@H]4OC(C)(C)O[C@H]4[C@H]3Cc3ccccc3)ccc21
InChIInChI=1S/C40H49B2N5O8/c1-39(2,3)55-38(50)46-31-18-17-29(21-30(31)36(43-46)47(41-25-51-41)42-26-52-42)24-45-33(23-28-15-10-7-11-16-28)35-34(53-40(4,5)54-35)32(22-27-13-8-6-9-14-27)44(37(45)49)19-12-20-48/h6-11,13-18,21,32-35,48H,12,19-20,22-26H2,1-5H3/t32-,33-,34+,35+/m1/s1
InChIKeyBUXBPIHRYKIPAN-WDKGQIBQSA-N
MW749.48 g/mol
LogP5.10
Rot. Bonds12

About tert-butyl 5-[[(3aS,4R,8R,8aS)-4,8-dibenzyl-7-(3-hydroxypropyl)-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]indazole-1-carboxylate

tert-butyl 5-[[(3aS,4R,8R,8aS)-4,8-dibenzyl-7-(3-hydroxypropyl)-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]indazole-1-carboxylate (PubChem CID 59131615) has the molecular formula C40H49B2N5O8 and a molecular weight of 749.48 g/mol. Its IUPAC name is tert-butyl 5-[[(3aS,4R,8R,8aS)-4,8-dibenzyl-7-(3-hydroxypropyl)-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]indazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-[[(3aS,4R,8R,8aS)-4,8-dibenzyl-7-(3-hydroxypropyl)-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]indazole-1-carboxylate
PubChem CID59131615
Molecular FormulaC40H49B2N5O8
Molecular Weight749.48 g/mol
Exact Mass749.38
IUPAC Nametert-butyl 5-[[(3aS,4R,8R,8aS)-4,8-dibenzyl-7-(3-hydroxypropyl)-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]indazole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1nc(N(B2CO2)B2CO2)c2cc(CN3C(=O)N(CCCO)[C@H](Cc4ccccc4)[C@@H]4OC(C)(C)O[C@H]4[C@H]3Cc3ccccc3)ccc21
InChIInChI=1S/C40H49B2N5O8/c1-39(2,3)55-38(50)46-31-18-17-29(21-30(31)36(43-46)47(41-25-51-41)42-26-52-42)24-45-33(23-28-15-10-7-11-16-28)35-34(53-40(4,5)54-35)32(22-27-13-8-6-9-14-27)44(37(45)49)19-12-20-48/h6-11,13-18,21,32-35,48H,12,19-20,22-26H2,1-5H3/t32-,33-,34+,35+/m1/s1
InChIKeyBUXBPIHRYKIPAN-WDKGQIBQSA-N
XLogP5.10
TPSA134.66 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500749.48
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze tert-butyl 5-[[(3aS,4R,8R,8aS)-4,8-dibenzyl-7-(3-hydroxypropyl)-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]indazole-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[[(3aS,4R,8R,8aS)-4,8-dibenzyl-7-(3-hydroxypropyl)-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]indazole-1-carboxylate?
The IUPAC name of tert-butyl 5-[[(3aS,4R,8R,8aS)-4,8-dibenzyl-7-(3-hydroxypropyl)-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]indazole-1-carboxylate (CID 59131615) is tert-butyl 5-[[(3aS,4R,8R,8aS)-4,8-dibenzyl-7-(3-hydroxypropyl)-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]indazole-1-carboxylate.
What is the SMILES notation for tert-butyl 5-[[(3aS,4R,8R,8aS)-4,8-dibenzyl-7-(3-hydroxypropyl)-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]indazole-1-carboxylate?
The canonical SMILES for tert-butyl 5-[[(3aS,4R,8R,8aS)-4,8-dibenzyl-7-(3-hydroxypropyl)-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]indazole-1-carboxylate is CC(C)(C)OC(=O)n1nc(N(B2CO2)B2CO2)c2cc(CN3C(=O)N(CCCO)[C@H](Cc4ccccc4)[C@@H]4OC(C)(C)O[C@H]4[C@H]3Cc3ccccc3)ccc21.
What is the InChIKey of tert-butyl 5-[[(3aS,4R,8R,8aS)-4,8-dibenzyl-7-(3-hydroxypropyl)-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]indazole-1-carboxylate?
The InChIKey is BUXBPIHRYKIPAN-WDKGQIBQSA-N. The full InChI is InChI=1S/C40H49B2N5O8/c1-39(2,3)55-38(50)46-31-18-17-29(21-30(31)36(43-46)47(41-25-51-41)42-26-52-42)24-45-33(23-28-15-10-7-11-16-28)35-34(53-40(4,5)54-35)32(22-27-13-8-6-9-14-27)44(37(45)49)19-12-20-48/h6-11,13-18,21,32-35,48H,12,19-20,22-26H2,1-5H3/t32-,33-,34+,35+/m1/s1.
What are the key properties of tert-butyl 5-[[(3aS,4R,8R,8aS)-4,8-dibenzyl-7-(3-hydroxypropyl)-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]indazole-1-carboxylate?
tert-butyl 5-[[(3aS,4R,8R,8aS)-4,8-dibenzyl-7-(3-hydroxypropyl)-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]indazole-1-carboxylate has a molecular weight of 749.48 g/mol, XLogP of 5.10, 12 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-[[(3aS,4R,8R,8aS)-4,8-dibenzyl-7-(3-hydroxypropyl)-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]indazole-1-carboxylate is sourced from PubChem (CID 59131615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).