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

C37H47B3N5O10P — CID 59132129

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

3-[(3aS,4R,8R,8aS)-4,8-dibenzyl-5-[[3-[bis(oxaboriran-2-yl)amino]-1-[hydroxy(methyl)boranyl]indazol-5-yl]methyl]-2,2-dimethyl-6-oxo-3a,4,8,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3]diazepin-7-yl]propoxymethylphosphonic acid (PubChem CID 59132129) has the molecular formula C37H47B3N5O10P and a molecular weight of 785.22 g/mol. Its IUPAC name is 3-[(3aS,4R,8R,8aS)-4,8-dibenzyl-5-[[3-[bis(oxaboriran-2-yl)amino]-1-[hydroxy(methyl)boranyl]indazol-5-yl]methyl]-2,2-dimethyl-6-oxo-3a,4,8,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3]diazepin-7-yl]propoxymethylphosphonic acid.

Molecular Properties

• Compound Name: 3-[(3aS,4R,8R,8aS)-4,8-dibenzyl-5-[[3-[bis(oxaboriran-2-yl)amino]-1-[hydroxy(methyl)boranyl]indazol-5-yl]methyl]-2,2-dimethyl-6-oxo-3a,4,8,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3]diazepin-7-yl]propoxymethylphosphonic acid
• PubChem CID: 59132129
• Molecular Formula: C37H47B3N5O10P
• Molecular Weight: 785.22 g/mol
• Exact Mass: 785.33
• IUPAC Name: 3-[(3aS,4R,8R,8aS)-4,8-dibenzyl-5-[[3-[bis(oxaboriran-2-yl)amino]-1-[hydroxy(methyl)boranyl]indazol-5-yl]methyl]-2,2-dimethyl-6-oxo-3a,4,8,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3]diazepin-7-yl]propoxymethylphosphonic acid
• SMILES: CB(O)n1nc(N(B2CO2)B2CO2)c2cc(CN3C(=O)N(CCCOCP(=O)(O)O)[C@H](Cc4ccccc4)[C@@H]4OC(C)(C)O[C@H]4[C@H]3Cc3ccccc3)ccc21
• InChI: InChI=1S/C37H47B3N5O10P/c1-37(2)54-33-31(20-26-11-6-4-7-12-26)42(17-10-18-51-25-56(48,49)50)36(46)43(32(34(33)55-37)21-27-13-8-5-9-14-27)22-28-15-16-30-29(19-28)35(41-45(30)38(3)47)44(39-23-52-39)40-24-53-40/h4-9,11-16,19,31-34,47H,10,17-18,20-25H2,1-3H3,(H2,48,49,50)/t31-,32-,33+,34+/m1/s1
• InChIKey: OYFNVENWAQEXLL-WZJLIZBTSA-N
• XLogP: 3.44
• TPSA: 175.12 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 16
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	785.22
LogP ≤ 5	3.44
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

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

The IUPAC name of 3-[(3aS,4R,8R,8aS)-4,8-dibenzyl-5-[[3-[bis(oxaboriran-2-yl)amino]-1-[hydroxy(methyl)boranyl]indazol-5-yl]methyl]-2,2-dimethyl-6-oxo-3a,4,8,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3]diazepin-7-yl]propoxymethylphosphonic acid (CID 59132129) is 3-[(3aS,4R,8R,8aS)-4,8-dibenzyl-5-[[3-[bis(oxaboriran-2-yl)amino]-1-[hydroxy(methyl)boranyl]indazol-5-yl]methyl]-2,2-dimethyl-6-oxo-3a,4,8,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3]diazepin-7-yl]propoxymethylphosphonic acid.

What is the SMILES notation for 3-[(3aS,4R,8R,8aS)-4,8-dibenzyl-5-[[3-[bis(oxaboriran-2-yl)amino]-1-[hydroxy(methyl)boranyl]indazol-5-yl]methyl]-2,2-dimethyl-6-oxo-3a,4,8,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3]diazepin-7-yl]propoxymethylphosphonic acid?

The canonical SMILES for 3-[(3aS,4R,8R,8aS)-4,8-dibenzyl-5-[[3-[bis(oxaboriran-2-yl)amino]-1-[hydroxy(methyl)boranyl]indazol-5-yl]methyl]-2,2-dimethyl-6-oxo-3a,4,8,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3]diazepin-7-yl]propoxymethylphosphonic acid is CB(O)n1nc(N(B2CO2)B2CO2)c2cc(CN3C(=O)N(CCCOCP(=O)(O)O)[C@H](Cc4ccccc4)[C@@H]4OC(C)(C)O[C@H]4[C@H]3Cc3ccccc3)ccc21.

What is the InChIKey of 3-[(3aS,4R,8R,8aS)-4,8-dibenzyl-5-[[3-[bis(oxaboriran-2-yl)amino]-1-[hydroxy(methyl)boranyl]indazol-5-yl]methyl]-2,2-dimethyl-6-oxo-3a,4,8,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3]diazepin-7-yl]propoxymethylphosphonic acid?

The InChIKey is OYFNVENWAQEXLL-WZJLIZBTSA-N. The full InChI is InChI=1S/C37H47B3N5O10P/c1-37(2)54-33-31(20-26-11-6-4-7-12-26)42(17-10-18-51-25-56(48,49)50)36(46)43(32(34(33)55-37)21-27-13-8-5-9-14-27)22-28-15-16-30-29(19-28)35(41-45(30)38(3)47)44(39-23-52-39)40-24-53-40/h4-9,11-16,19,31-34,47H,10,17-18,20-25H2,1-3H3,(H2,48,49,50)/t31-,32-,33+,34+/m1/s1.

What are the key properties of 3-[(3aS,4R,8R,8aS)-4,8-dibenzyl-5-[[3-[bis(oxaboriran-2-yl)amino]-1-[hydroxy(methyl)boranyl]indazol-5-yl]methyl]-2,2-dimethyl-6-oxo-3a,4,8,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3]diazepin-7-yl]propoxymethylphosphonic acid?

3-[(3aS,4R,8R,8aS)-4,8-dibenzyl-5-[[3-[bis(oxaboriran-2-yl)amino]-1-[hydroxy(methyl)boranyl]indazol-5-yl]methyl]-2,2-dimethyl-6-oxo-3a,4,8,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3]diazepin-7-yl]propoxymethylphosphonic acid has a molecular weight of 785.22 g/mol, XLogP of 3.44, 16 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3aS,4R,8R,8aS)-4,8-dibenzyl-5-[[3-[bis(oxaboriran-2-yl)amino]-1-[hydroxy(methyl)boranyl]indazol-5-yl]methyl]-2,2-dimethyl-6-oxo-3a,4,8,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3]diazepin-7-yl]propoxymethylphosphonic acid is sourced from PubChem (CID 59132129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).