[5-[[(3aS,4R,8R,8aS)-4,8-dibenzyl-7-[3-(diethoxyphosphorylmethoxy)propyl]-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

C41H55B3N5O10P — CID 59131834

About [5-[[(3aS,4R,8R,8aS)-4,8-dibenzyl-7-[3-(diethoxyphosphorylmethoxy)propyl]-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-[3-(diethoxyphosphorylmethoxy)propyl]-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 59131834) has the molecular formula C41H55B3N5O10P and a molecular weight of 841.33 g/mol. Its IUPAC name is [5-[[(3aS,4R,8R,8aS)-4,8-dibenzyl-7-[3-(diethoxyphosphorylmethoxy)propyl]-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-[3-(diethoxyphosphorylmethoxy)propyl]-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: 59131834
• Molecular Formula: C41H55B3N5O10P
• Molecular Weight: 841.33 g/mol
• Exact Mass: 841.40
• IUPAC Name: [5-[[(3aS,4R,8R,8aS)-4,8-dibenzyl-7-[3-(diethoxyphosphorylmethoxy)propyl]-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
• SMILES: CCOP(=O)(COCCCN1C(=O)N(Cc2ccc3c(c2)c(N(B2CO2)B2CO2)nn3B(C)O)[C@H](Cc2ccccc2)[C@@H]2OC(C)(C)O[C@H]2[C@H]1Cc1ccccc1)OCC
• InChI: InChI=1S/C41H55B3N5O10P/c1-6-56-60(52,57-7-2)29-53-22-14-21-46-35(24-30-15-10-8-11-16-30)37-38(59-41(3,4)58-37)36(25-31-17-12-9-13-18-31)47(40(46)50)26-32-19-20-34-33(23-32)39(45-49(34)42(5)51)48(43-27-54-43)44-28-55-44/h8-13,15-20,23,35-38,51H,6-7,14,21-22,24-29H2,1-5H3/t35-,36-,37+,38+/m1/s1
• InChIKey: UJCCNHCLWZHBEQ-RNATXAOGSA-N
• XLogP: 5.53
• TPSA: 153.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 20
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	841.33
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [5-[[(3aS,4R,8R,8aS)-4,8-dibenzyl-7-[3-(diethoxyphosphorylmethoxy)propyl]-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-[3-(diethoxyphosphorylmethoxy)propyl]-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 59131834) is [5-[[(3aS,4R,8R,8aS)-4,8-dibenzyl-7-[3-(diethoxyphosphorylmethoxy)propyl]-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-[3-(diethoxyphosphorylmethoxy)propyl]-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-[3-(diethoxyphosphorylmethoxy)propyl]-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 CCOP(=O)(COCCCN1C(=O)N(Cc2ccc3c(c2)c(N(B2CO2)B2CO2)nn3B(C)O)[C@H](Cc2ccccc2)[C@@H]2OC(C)(C)O[C@H]2[C@H]1Cc1ccccc1)OCC.

What is the InChIKey of [5-[[(3aS,4R,8R,8aS)-4,8-dibenzyl-7-[3-(diethoxyphosphorylmethoxy)propyl]-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 UJCCNHCLWZHBEQ-RNATXAOGSA-N. The full InChI is InChI=1S/C41H55B3N5O10P/c1-6-56-60(52,57-7-2)29-53-22-14-21-46-35(24-30-15-10-8-11-16-30)37-38(59-41(3,4)58-37)36(25-31-17-12-9-13-18-31)47(40(46)50)26-32-19-20-34-33(23-32)39(45-49(34)42(5)51)48(43-27-54-43)44-28-55-44/h8-13,15-20,23,35-38,51H,6-7,14,21-22,24-29H2,1-5H3/t35-,36-,37+,38+/m1/s1.

What are the key properties of [5-[[(3aS,4R,8R,8aS)-4,8-dibenzyl-7-[3-(diethoxyphosphorylmethoxy)propyl]-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-[3-(diethoxyphosphorylmethoxy)propyl]-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 841.33 g/mol, XLogP of 5.53, 20 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[[(3aS,4R,8R,8aS)-4,8-dibenzyl-7-[3-(diethoxyphosphorylmethoxy)propyl]-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 59131834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).