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

C39H53B2N5O6 — CID 59132147

IUPACN-[5-[[(3aS,4R,8R,8aS)-4,8-dibenzyl-2,2-dimethyl-6-oxo-7-(4-propoxybutyl)-3a,4,8,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3]diazepin-5-yl]methyl]-1-[hydroxy(methyl)boranyl]indazol-3-yl]-methylboronamidic acid
SMILESCCCOCCCCN1C(=O)N(Cc2ccc3c(c2)c(NB(C)O)nn3B(C)O)[C@H](Cc2ccccc2)[C@@H]2OC(C)(C)O[C@H]2[C@H]1Cc1ccccc1
InChIInChI=1S/C39H53B2N5O6/c1-6-22-50-23-14-13-21-44-33(25-28-15-9-7-10-16-28)35-36(52-39(2,3)51-35)34(26-29-17-11-8-12-18-29)45(38(44)47)27-30-19-20-32-31(24-30)37(42-40(4)48)43-46(32)41(5)49/h7-12,15-20,24,33-36,48-49H,6,13-14,21-23,25-27H2,1-5H3,(H,42,43)/t33-,34-,35+,36+/m1/s1
InChIKeyFFRLOXQILAYNQL-NWJWHWDBSA-N
MW709.51 g/mol
LogP5.70
Rot. Bonds16

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

N-[5-[[(3aS,4R,8R,8aS)-4,8-dibenzyl-2,2-dimethyl-6-oxo-7-(4-propoxybutyl)-3a,4,8,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3]diazepin-5-yl]methyl]-1-[hydroxy(methyl)boranyl]indazol-3-yl]-methylboronamidic acid (PubChem CID 59132147) has the molecular formula C39H53B2N5O6 and a molecular weight of 709.51 g/mol. Its IUPAC name is N-[5-[[(3aS,4R,8R,8aS)-4,8-dibenzyl-2,2-dimethyl-6-oxo-7-(4-propoxybutyl)-3a,4,8,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3]diazepin-5-yl]methyl]-1-[hydroxy(methyl)boranyl]indazol-3-yl]-methylboronamidic acid.

Molecular Properties

Compound NameN-[5-[[(3aS,4R,8R,8aS)-4,8-dibenzyl-2,2-dimethyl-6-oxo-7-(4-propoxybutyl)-3a,4,8,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3]diazepin-5-yl]methyl]-1-[hydroxy(methyl)boranyl]indazol-3-yl]-methylboronamidic acid
PubChem CID59132147
Molecular FormulaC39H53B2N5O6
Molecular Weight709.51 g/mol
Exact Mass709.42
IUPAC NameN-[5-[[(3aS,4R,8R,8aS)-4,8-dibenzyl-2,2-dimethyl-6-oxo-7-(4-propoxybutyl)-3a,4,8,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3]diazepin-5-yl]methyl]-1-[hydroxy(methyl)boranyl]indazol-3-yl]-methylboronamidic acid
SMILESCCCOCCCCN1C(=O)N(Cc2ccc3c(c2)c(NB(C)O)nn3B(C)O)[C@H](Cc2ccccc2)[C@@H]2OC(C)(C)O[C@H]2[C@H]1Cc1ccccc1
InChIInChI=1S/C39H53B2N5O6/c1-6-22-50-23-14-13-21-44-33(25-28-15-9-7-10-16-28)35-36(52-39(2,3)51-35)34(26-29-17-11-8-12-18-29)45(38(44)47)27-30-19-20-32-31(24-30)37(42-40(4)48)43-46(32)41(5)49/h7-12,15-20,24,33-36,48-49H,6,13-14,21-23,25-27H2,1-5H3,(H,42,43)/t33-,34-,35+,36+/m1/s1
InChIKeyFFRLOXQILAYNQL-NWJWHWDBSA-N
XLogP5.70
TPSA121.55 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500709.51
LogP ≤ 55.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze N-[5-[[(3aS,4R,8R,8aS)-4,8-dibenzyl-2,2-dimethyl-6-oxo-7-(4-propoxybutyl)-3a,4,8,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3]diazepin-5-yl]methyl]-1-[hydroxy(methyl)boranyl]indazol-3-yl]-methylboronamidic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[5-[[(3aS,4R,8R,8aS)-4,8-dibenzyl-2,2-dimethyl-6-oxo-7-(4-propoxybutyl)-3a,4,8,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3]diazepin-5-yl]methyl]-1-[hydroxy(methyl)boranyl]indazol-3-yl]-methylboronamidic acid?
The IUPAC name of N-[5-[[(3aS,4R,8R,8aS)-4,8-dibenzyl-2,2-dimethyl-6-oxo-7-(4-propoxybutyl)-3a,4,8,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3]diazepin-5-yl]methyl]-1-[hydroxy(methyl)boranyl]indazol-3-yl]-methylboronamidic acid (CID 59132147) is N-[5-[[(3aS,4R,8R,8aS)-4,8-dibenzyl-2,2-dimethyl-6-oxo-7-(4-propoxybutyl)-3a,4,8,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3]diazepin-5-yl]methyl]-1-[hydroxy(methyl)boranyl]indazol-3-yl]-methylboronamidic acid.
What is the SMILES notation for N-[5-[[(3aS,4R,8R,8aS)-4,8-dibenzyl-2,2-dimethyl-6-oxo-7-(4-propoxybutyl)-3a,4,8,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3]diazepin-5-yl]methyl]-1-[hydroxy(methyl)boranyl]indazol-3-yl]-methylboronamidic acid?
The canonical SMILES for N-[5-[[(3aS,4R,8R,8aS)-4,8-dibenzyl-2,2-dimethyl-6-oxo-7-(4-propoxybutyl)-3a,4,8,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3]diazepin-5-yl]methyl]-1-[hydroxy(methyl)boranyl]indazol-3-yl]-methylboronamidic acid is CCCOCCCCN1C(=O)N(Cc2ccc3c(c2)c(NB(C)O)nn3B(C)O)[C@H](Cc2ccccc2)[C@@H]2OC(C)(C)O[C@H]2[C@H]1Cc1ccccc1.
What is the InChIKey of N-[5-[[(3aS,4R,8R,8aS)-4,8-dibenzyl-2,2-dimethyl-6-oxo-7-(4-propoxybutyl)-3a,4,8,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3]diazepin-5-yl]methyl]-1-[hydroxy(methyl)boranyl]indazol-3-yl]-methylboronamidic acid?
The InChIKey is FFRLOXQILAYNQL-NWJWHWDBSA-N. The full InChI is InChI=1S/C39H53B2N5O6/c1-6-22-50-23-14-13-21-44-33(25-28-15-9-7-10-16-28)35-36(52-39(2,3)51-35)34(26-29-17-11-8-12-18-29)45(38(44)47)27-30-19-20-32-31(24-30)37(42-40(4)48)43-46(32)41(5)49/h7-12,15-20,24,33-36,48-49H,6,13-14,21-23,25-27H2,1-5H3,(H,42,43)/t33-,34-,35+,36+/m1/s1.
What are the key properties of N-[5-[[(3aS,4R,8R,8aS)-4,8-dibenzyl-2,2-dimethyl-6-oxo-7-(4-propoxybutyl)-3a,4,8,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3]diazepin-5-yl]methyl]-1-[hydroxy(methyl)boranyl]indazol-3-yl]-methylboronamidic acid?
N-[5-[[(3aS,4R,8R,8aS)-4,8-dibenzyl-2,2-dimethyl-6-oxo-7-(4-propoxybutyl)-3a,4,8,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3]diazepin-5-yl]methyl]-1-[hydroxy(methyl)boranyl]indazol-3-yl]-methylboronamidic acid has a molecular weight of 709.51 g/mol, XLogP of 5.70, 16 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[[(3aS,4R,8R,8aS)-4,8-dibenzyl-2,2-dimethyl-6-oxo-7-(4-propoxybutyl)-3a,4,8,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3]diazepin-5-yl]methyl]-1-[hydroxy(methyl)boranyl]indazol-3-yl]-methylboronamidic acid is sourced from PubChem (CID 59132147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).