tert-butyl 5-[[(3aS,4R,8R,8aS)-4,8-dibenzyl-2,2-dimethyl-6-oxo-7-(3-phenylmethoxypropyl)-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

C47H55B2N5O8 — CID 59131468

IUPACtert-butyl 5-[[(3aS,4R,8R,8aS)-4,8-dibenzyl-2,2-dimethyl-6-oxo-7-(3-phenylmethoxypropyl)-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(CCCOCc4ccccc4)[C@H](Cc4ccccc4)[C@@H]4OC(C)(C)O[C@H]4[C@H]3Cc3ccccc3)ccc21
InChIInChI=1S/C47H55B2N5O8/c1-46(2,3)62-45(56)53-38-23-22-36(26-37(38)43(50-53)54(48-31-58-48)49-32-59-49)29-52-40(28-34-18-11-7-12-19-34)42-41(60-47(4,5)61-42)39(27-33-16-9-6-10-17-33)51(44(52)55)24-15-25-57-30-35-20-13-8-14-21-35/h6-14,16-23,26,39-42H,15,24-25,27-32H2,1-5H3/t39-,40-,41+,42+/m1/s1
InChIKeyRGSHNYIOUSCLKU-GLGKVNTQSA-N
MW839.61 g/mol
LogP7.33
Rot. Bonds15

About tert-butyl 5-[[(3aS,4R,8R,8aS)-4,8-dibenzyl-2,2-dimethyl-6-oxo-7-(3-phenylmethoxypropyl)-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-2,2-dimethyl-6-oxo-7-(3-phenylmethoxypropyl)-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 59131468) has the molecular formula C47H55B2N5O8 and a molecular weight of 839.61 g/mol. Its IUPAC name is tert-butyl 5-[[(3aS,4R,8R,8aS)-4,8-dibenzyl-2,2-dimethyl-6-oxo-7-(3-phenylmethoxypropyl)-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-2,2-dimethyl-6-oxo-7-(3-phenylmethoxypropyl)-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 CID59131468
Molecular FormulaC47H55B2N5O8
Molecular Weight839.61 g/mol
Exact Mass839.42
IUPAC Nametert-butyl 5-[[(3aS,4R,8R,8aS)-4,8-dibenzyl-2,2-dimethyl-6-oxo-7-(3-phenylmethoxypropyl)-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(CCCOCc4ccccc4)[C@H](Cc4ccccc4)[C@@H]4OC(C)(C)O[C@H]4[C@H]3Cc3ccccc3)ccc21
InChIInChI=1S/C47H55B2N5O8/c1-46(2,3)62-45(56)53-38-23-22-36(26-37(38)43(50-53)54(48-31-58-48)49-32-59-49)29-52-40(28-34-18-11-7-12-19-34)42-41(60-47(4,5)61-42)39(27-33-16-9-6-10-17-33)51(44(52)55)24-15-25-57-30-35-20-13-8-14-21-35/h6-14,16-23,26,39-42H,15,24-25,27-32H2,1-5H3/t39-,40-,41+,42+/m1/s1
InChIKeyRGSHNYIOUSCLKU-GLGKVNTQSA-N
XLogP7.33
TPSA123.66 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds15
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500839.61
LogP ≤ 57.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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'}

Analyze tert-butyl 5-[[(3aS,4R,8R,8aS)-4,8-dibenzyl-2,2-dimethyl-6-oxo-7-(3-phenylmethoxypropyl)-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-2,2-dimethyl-6-oxo-7-(3-phenylmethoxypropyl)-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-2,2-dimethyl-6-oxo-7-(3-phenylmethoxypropyl)-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 59131468) is tert-butyl 5-[[(3aS,4R,8R,8aS)-4,8-dibenzyl-2,2-dimethyl-6-oxo-7-(3-phenylmethoxypropyl)-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-2,2-dimethyl-6-oxo-7-(3-phenylmethoxypropyl)-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-2,2-dimethyl-6-oxo-7-(3-phenylmethoxypropyl)-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(CCCOCc4ccccc4)[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-2,2-dimethyl-6-oxo-7-(3-phenylmethoxypropyl)-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 RGSHNYIOUSCLKU-GLGKVNTQSA-N. The full InChI is InChI=1S/C47H55B2N5O8/c1-46(2,3)62-45(56)53-38-23-22-36(26-37(38)43(50-53)54(48-31-58-48)49-32-59-49)29-52-40(28-34-18-11-7-12-19-34)42-41(60-47(4,5)61-42)39(27-33-16-9-6-10-17-33)51(44(52)55)24-15-25-57-30-35-20-13-8-14-21-35/h6-14,16-23,26,39-42H,15,24-25,27-32H2,1-5H3/t39-,40-,41+,42+/m1/s1.
What are the key properties of tert-butyl 5-[[(3aS,4R,8R,8aS)-4,8-dibenzyl-2,2-dimethyl-6-oxo-7-(3-phenylmethoxypropyl)-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-2,2-dimethyl-6-oxo-7-(3-phenylmethoxypropyl)-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 839.61 g/mol, XLogP of 7.33, 15 rotatable bonds, 0 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-2,2-dimethyl-6-oxo-7-(3-phenylmethoxypropyl)-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 59131468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).