N-[4-[4-[4-[3-acetamidopropyl(methyl)amino]butyl-methylamino]butyl-methylamino]butanoylamino]-methylboronamidic acid

C21H47BN6O3 — CID 58587439

IUPACN-[4-[4-[4-[3-acetamidopropyl(methyl)amino]butyl-methylamino]butyl-methylamino]butanoylamino]-methylboronamidic acid
SMILESCB(O)NNC(=O)CCCN(C)CCCCN(C)CCCCN(C)CCCNC(C)=O
InChIInChI=1S/C21H47BN6O3/c1-20(29)23-13-11-19-28(5)17-9-7-15-26(3)14-6-8-16-27(4)18-10-12-21(30)24-25-22(2)31/h25,31H,6-19H2,1-5H3,(H,23,29)(H,24,30)
InChIKeyDPVGYIZOXVCKIJ-UHFFFAOYSA-N
MW442.46 g/mol
LogP0.38
Rot. Bonds20

About N-[4-[4-[4-[3-acetamidopropyl(methyl)amino]butyl-methylamino]butyl-methylamino]butanoylamino]-methylboronamidic acid

N-[4-[4-[4-[3-acetamidopropyl(methyl)amino]butyl-methylamino]butyl-methylamino]butanoylamino]-methylboronamidic acid (PubChem CID 58587439) has the molecular formula C21H47BN6O3 and a molecular weight of 442.46 g/mol. Its IUPAC name is N-[4-[4-[4-[3-acetamidopropyl(methyl)amino]butyl-methylamino]butyl-methylamino]butanoylamino]-methylboronamidic acid.

Molecular Properties

Compound NameN-[4-[4-[4-[3-acetamidopropyl(methyl)amino]butyl-methylamino]butyl-methylamino]butanoylamino]-methylboronamidic acid
PubChem CID58587439
Molecular FormulaC21H47BN6O3
Molecular Weight442.46 g/mol
Exact Mass442.38
IUPAC NameN-[4-[4-[4-[3-acetamidopropyl(methyl)amino]butyl-methylamino]butyl-methylamino]butanoylamino]-methylboronamidic acid
SMILESCB(O)NNC(=O)CCCN(C)CCCCN(C)CCCCN(C)CCCNC(C)=O
InChIInChI=1S/C21H47BN6O3/c1-20(29)23-13-11-19-28(5)17-9-7-15-26(3)14-6-8-16-27(4)18-10-12-21(30)24-25-22(2)31/h25,31H,6-19H2,1-5H3,(H,23,29)(H,24,30)
InChIKeyDPVGYIZOXVCKIJ-UHFFFAOYSA-N
XLogP0.38
TPSA100.18 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds20
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.46
LogP ≤ 50.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-[4-[4-[3-acetamidopropyl(methyl)amino]butyl-methylamino]butyl-methylamino]butanoic acid
CID 58587436
N-[3-[3-aminopropyl(methyl)amino]propyl]acetamide
CID 59112836
N-[3-[3-acetamidopropyl(methyl)amino]propyl]octadec-9-enamide
CID 154225120
N-[3-[3-acetamidopropyl(methyl)amino]propyl]-2-methylprop-2-enamide
CID 87413302
nonyl 8-[3-acetamidopropyl(methyl)amino]octanoate
CID 129232943
N-[8-[hydroxy(methyl)amino]octyl]acetamide
CID 171589323
N-(2-acetamidoethyl)-5-hydroxypentanamide
CID 79199978
(Z)-N-[4-[methyl-[7-[methyl-[3-[[(Z)-octadec-9-enoyl]amino]propyl]amino]heptyl]amino]butyl]octadec-9-enamide;dihydrobromide
CID 172726509
3-acetamido-N-(5-hydroxypentyl)-N-methylpropanamide
CID 107202880
N-(3-acetamidopropyl)acetamide
CID 5147555
2-hydroxy-N-[3-[2-hydroxyethyl(methyl)amino]propyl]acetamide
CID 20627469
N-[3-[2-hydroxyethyl(methyl)amino]propyl]pentadecanamide
CID 102462917

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[4-[3-acetamidopropyl(methyl)amino]butyl-methylamino]butyl-methylamino]butanoylamino]-methylboronamidic acid?
The IUPAC name of N-[4-[4-[4-[3-acetamidopropyl(methyl)amino]butyl-methylamino]butyl-methylamino]butanoylamino]-methylboronamidic acid (CID 58587439) is N-[4-[4-[4-[3-acetamidopropyl(methyl)amino]butyl-methylamino]butyl-methylamino]butanoylamino]-methylboronamidic acid.
What is the SMILES notation for N-[4-[4-[4-[3-acetamidopropyl(methyl)amino]butyl-methylamino]butyl-methylamino]butanoylamino]-methylboronamidic acid?
The canonical SMILES for N-[4-[4-[4-[3-acetamidopropyl(methyl)amino]butyl-methylamino]butyl-methylamino]butanoylamino]-methylboronamidic acid is CB(O)NNC(=O)CCCN(C)CCCCN(C)CCCCN(C)CCCNC(C)=O.
What is the InChIKey of N-[4-[4-[4-[3-acetamidopropyl(methyl)amino]butyl-methylamino]butyl-methylamino]butanoylamino]-methylboronamidic acid?
The InChIKey is DPVGYIZOXVCKIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H47BN6O3/c1-20(29)23-13-11-19-28(5)17-9-7-15-26(3)14-6-8-16-27(4)18-10-12-21(30)24-25-22(2)31/h25,31H,6-19H2,1-5H3,(H,23,29)(H,24,30).
What are the key properties of N-[4-[4-[4-[3-acetamidopropyl(methyl)amino]butyl-methylamino]butyl-methylamino]butanoylamino]-methylboronamidic acid?
N-[4-[4-[4-[3-acetamidopropyl(methyl)amino]butyl-methylamino]butyl-methylamino]butanoylamino]-methylboronamidic acid has a molecular weight of 442.46 g/mol, XLogP of 0.38, 20 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[4-[3-acetamidopropyl(methyl)amino]butyl-methylamino]butyl-methylamino]butanoylamino]-methylboronamidic acid is sourced from PubChem (CID 58587439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).