N-[4-[[8-(24-aminotetracosanoylamino)-2-[[4-[[hydroxy(methyl)boranyl]-[3-[[hydroxy(methyl)boranyl]-methylamino]propyl]amino]butylamino]methyl]octyl]amino]butyl]-N-[3-[[hydroxy(methyl)boranyl]-methylamino]propyl]-methylboronamidic acid;methyl(oxo)borane

C55H124B6N8O7 — CID 158672947

IUPACN-[4-[[8-(24-aminotetracosanoylamino)-2-[[4-[[hydroxy(methyl)boranyl]-[3-[[hydroxy(methyl)boranyl]-methylamino]propyl]amino]butylamino]methyl]octyl]amino]butyl]-N-[3-[[hydroxy(methyl)boranyl]-methylamino]propyl]-methylboronamidic acid;methyl(oxo)borane
SMILESCB(O)N(C)CCCN(CCCCNCC(CCCCCCNC(=O)CCCCCCCCCCCCCCCCCCCCCCCN)CNCCCCN(CCCN(C)B(C)O)B(C)O)B(C)O.CB=O.CB=O
InChIInChI=1S/C53H118B4N8O5.2CH3BO/c1-54(67)62(5)44-36-48-64(56(3)69)46-34-32-41-59-50-52(51-60-42-33-35-47-65(57(4)70)49-37-45-63(6)55(2)68)38-28-25-27-31-43-61-53(66)39-29-24-22-20-18-16-14-12-10-8-7-9-11-13-15-17-19-21-23-26-30-40-58;2*1-2-3/h52,59-60,67-70H,7-51,58H2,1-6H3,(H,61,66);2*1H3
InChIKeyIEEDPYZUYMFTDV-UHFFFAOYSA-N
MW1074.52 g/mol
LogP8.81
Rot. Bonds56

About N-[4-[[8-(24-aminotetracosanoylamino)-2-[[4-[[hydroxy(methyl)boranyl]-[3-[[hydroxy(methyl)boranyl]-methylamino]propyl]amino]butylamino]methyl]octyl]amino]butyl]-N-[3-[[hydroxy(methyl)boranyl]-methylamino]propyl]-methylboronamidic acid;methyl(oxo)borane

N-[4-[[8-(24-aminotetracosanoylamino)-2-[[4-[[hydroxy(methyl)boranyl]-[3-[[hydroxy(methyl)boranyl]-methylamino]propyl]amino]butylamino]methyl]octyl]amino]butyl]-N-[3-[[hydroxy(methyl)boranyl]-methylamino]propyl]-methylboronamidic acid;methyl(oxo)borane (PubChem CID 158672947) has the molecular formula C55H124B6N8O7 and a molecular weight of 1074.52 g/mol. Its IUPAC name is N-[4-[[8-(24-aminotetracosanoylamino)-2-[[4-[[hydroxy(methyl)boranyl]-[3-[[hydroxy(methyl)boranyl]-methylamino]propyl]amino]butylamino]methyl]octyl]amino]butyl]-N-[3-[[hydroxy(methyl)boranyl]-methylamino]propyl]-methylboronamidic acid;methyl(oxo)borane.

Molecular Properties

Compound NameN-[4-[[8-(24-aminotetracosanoylamino)-2-[[4-[[hydroxy(methyl)boranyl]-[3-[[hydroxy(methyl)boranyl]-methylamino]propyl]amino]butylamino]methyl]octyl]amino]butyl]-N-[3-[[hydroxy(methyl)boranyl]-methylamino]propyl]-methylboronamidic acid;methyl(oxo)borane
PubChem CID158672947
Molecular FormulaC55H124B6N8O7
Molecular Weight1074.52 g/mol
Exact Mass1075.02
IUPAC NameN-[4-[[8-(24-aminotetracosanoylamino)-2-[[4-[[hydroxy(methyl)boranyl]-[3-[[hydroxy(methyl)boranyl]-methylamino]propyl]amino]butylamino]methyl]octyl]amino]butyl]-N-[3-[[hydroxy(methyl)boranyl]-methylamino]propyl]-methylboronamidic acid;methyl(oxo)borane
SMILESCB(O)N(C)CCCN(CCCCNCC(CCCCCCNC(=O)CCCCCCCCCCCCCCCCCCCCCCCN)CNCCCCN(CCCN(C)B(C)O)B(C)O)B(C)O.CB=O.CB=O
InChIInChI=1S/C53H118B4N8O5.2CH3BO/c1-54(67)62(5)44-36-48-64(56(3)69)46-34-32-41-59-50-52(51-60-42-33-35-47-65(57(4)70)49-37-45-63(6)55(2)68)38-28-25-27-31-43-61-53(66)39-29-24-22-20-18-16-14-12-10-8-7-9-11-13-15-17-19-21-23-26-30-40-58;2*1-2-3/h52,59-60,67-70H,7-51,58H2,1-6H3,(H,61,66);2*1H3
InChIKeyIEEDPYZUYMFTDV-UHFFFAOYSA-N
XLogP8.81
TPSA207.20 Ų
H-Bond Donors8
H-Bond Acceptors14
Rotatable Bonds56
Heavy Atoms76
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001074.52
LogP ≤ 58.81
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze N-[4-[[8-(24-aminotetracosanoylamino)-2-[[4-[[hydroxy(methyl)boranyl]-[3-[[hydroxy(methyl)boranyl]-methylamino]propyl]amino]butylamino]methyl]octyl]amino]butyl]-N-[3-[[hydroxy(methyl)boranyl]-methylamino]propyl]-methylboronamidic acid;methyl(oxo)borane with MolForge

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Related Compounds

N-[3-[[hydroxy(methyl)boranyl]-[4-[[hydroxy(methyl)boranyl]-[2-[[[hydroxy(methyl)boranyl]-[4-[[hydroxy(methyl)boranyl]-[3-[[hydroxy(methyl)boranyl]-methylamino]propyl]amino]butyl]amino]methyl]-8-(tetradecanoylamino)octyl]amino]butyl]amino]propyl]-N-dimethylboronamidic acid;12-[[(2R,3S,4R)-2,3,4,6-tetrahydroxyhexanoyl]amino]-N-undecyldodecanamide;hydrate
CID 160827846
N-[8-(4-aminobutylamino)-7-[(4-aminobutylamino)methyl]octyl]-24-[[(2R,3S,4R,5R)-2,3,4,5-tetrahydroxyhexanoyl]amino]tetracosanamide
CID 91502767
N-[8-(4-aminobutylamino)-7-[(4-aminobutylamino)methyl]octyl]-4-methylheptanamide
CID 89060292
CID 72640163
CID 72640163
N-[8-[4-(3-aminopropylamino)butylamino]-7-[[4-(3-aminopropylamino)butylamino]methyl]octyl]-18-[[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]octadecanamide;methane
CID 160890981
6-amino-N-(7-aminoheptyl)hexanamide
CID 56980494
N,N'-bis(12-aminododecyl)octanediamide
CID 58602052
5-amino-N-(11-oxododecyl)pentanamide
CID 171093439
7-amino-N-[2-[methyl(propan-2-yl)amino]ethyl]heptanamide
CID 62642436
N-[4-[[hydroxy(methyl)boranyl]amino]butyl]-N-[2-[[[hydroxy(methyl)boranyl]-[4-[[hydroxy(methyl)boranyl]amino]butyl]amino]methyl]-8-[24-[[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]tetracosanoylamino]octyl]-methylboronamidic acid
CID 59071679
6-amino-N-[6-(methylamino)-6-oxohexyl]hexanamide;methanamine
CID 169247906
7-amino-N-[4-(dimethylamino)-4-oxobutyl]heptanamide;hydrochloride
CID 119748258

Frequently Asked Questions

What is the IUPAC name of N-[4-[[8-(24-aminotetracosanoylamino)-2-[[4-[[hydroxy(methyl)boranyl]-[3-[[hydroxy(methyl)boranyl]-methylamino]propyl]amino]butylamino]methyl]octyl]amino]butyl]-N-[3-[[hydroxy(methyl)boranyl]-methylamino]propyl]-methylboronamidic acid;methyl(oxo)borane?
The IUPAC name of N-[4-[[8-(24-aminotetracosanoylamino)-2-[[4-[[hydroxy(methyl)boranyl]-[3-[[hydroxy(methyl)boranyl]-methylamino]propyl]amino]butylamino]methyl]octyl]amino]butyl]-N-[3-[[hydroxy(methyl)boranyl]-methylamino]propyl]-methylboronamidic acid;methyl(oxo)borane (CID 158672947) is N-[4-[[8-(24-aminotetracosanoylamino)-2-[[4-[[hydroxy(methyl)boranyl]-[3-[[hydroxy(methyl)boranyl]-methylamino]propyl]amino]butylamino]methyl]octyl]amino]butyl]-N-[3-[[hydroxy(methyl)boranyl]-methylamino]propyl]-methylboronamidic acid;methyl(oxo)borane.
What is the SMILES notation for N-[4-[[8-(24-aminotetracosanoylamino)-2-[[4-[[hydroxy(methyl)boranyl]-[3-[[hydroxy(methyl)boranyl]-methylamino]propyl]amino]butylamino]methyl]octyl]amino]butyl]-N-[3-[[hydroxy(methyl)boranyl]-methylamino]propyl]-methylboronamidic acid;methyl(oxo)borane?
The canonical SMILES for N-[4-[[8-(24-aminotetracosanoylamino)-2-[[4-[[hydroxy(methyl)boranyl]-[3-[[hydroxy(methyl)boranyl]-methylamino]propyl]amino]butylamino]methyl]octyl]amino]butyl]-N-[3-[[hydroxy(methyl)boranyl]-methylamino]propyl]-methylboronamidic acid;methyl(oxo)borane is CB(O)N(C)CCCN(CCCCNCC(CCCCCCNC(=O)CCCCCCCCCCCCCCCCCCCCCCCN)CNCCCCN(CCCN(C)B(C)O)B(C)O)B(C)O.CB=O.CB=O.
What is the InChIKey of N-[4-[[8-(24-aminotetracosanoylamino)-2-[[4-[[hydroxy(methyl)boranyl]-[3-[[hydroxy(methyl)boranyl]-methylamino]propyl]amino]butylamino]methyl]octyl]amino]butyl]-N-[3-[[hydroxy(methyl)boranyl]-methylamino]propyl]-methylboronamidic acid;methyl(oxo)borane?
The InChIKey is IEEDPYZUYMFTDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H118B4N8O5.2CH3BO/c1-54(67)62(5)44-36-48-64(56(3)69)46-34-32-41-59-50-52(51-60-42-33-35-47-65(57(4)70)49-37-45-63(6)55(2)68)38-28-25-27-31-43-61-53(66)39-29-24-22-20-18-16-14-12-10-8-7-9-11-13-15-17-19-21-23-26-30-40-58;2*1-2-3/h52,59-60,67-70H,7-51,58H2,1-6H3,(H,61,66);2*1H3.
What are the key properties of N-[4-[[8-(24-aminotetracosanoylamino)-2-[[4-[[hydroxy(methyl)boranyl]-[3-[[hydroxy(methyl)boranyl]-methylamino]propyl]amino]butylamino]methyl]octyl]amino]butyl]-N-[3-[[hydroxy(methyl)boranyl]-methylamino]propyl]-methylboronamidic acid;methyl(oxo)borane?
N-[4-[[8-(24-aminotetracosanoylamino)-2-[[4-[[hydroxy(methyl)boranyl]-[3-[[hydroxy(methyl)boranyl]-methylamino]propyl]amino]butylamino]methyl]octyl]amino]butyl]-N-[3-[[hydroxy(methyl)boranyl]-methylamino]propyl]-methylboronamidic acid;methyl(oxo)borane has a molecular weight of 1074.52 g/mol, XLogP of 8.81, 56 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[8-(24-aminotetracosanoylamino)-2-[[4-[[hydroxy(methyl)boranyl]-[3-[[hydroxy(methyl)boranyl]-methylamino]propyl]amino]butylamino]methyl]octyl]amino]butyl]-N-[3-[[hydroxy(methyl)boranyl]-methylamino]propyl]-methylboronamidic acid;methyl(oxo)borane is sourced from PubChem (CID 158672947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).