6-[[12-(3-boronoanilino)-12-oxododecanoyl]amino]-2-(methylamino)hexanoic acid

C25H42BN3O6 — CID 59641584

IUPAC6-[[12-(3-boronoanilino)-12-oxododecanoyl]amino]-2-(methylamino)hexanoic acid
SMILESCNC(CCCCNC(=O)CCCCCCCCCCC(=O)Nc1cccc(B(O)O)c1)C(=O)O
InChIInChI=1S/C25H42BN3O6/c1-27-22(25(32)33)15-10-11-18-28-23(30)16-8-6-4-2-3-5-7-9-17-24(31)29-21-14-12-13-20(19-21)26(34)35/h12-14,19,22,27,34-35H,2-11,15-18H2,1H3,(H,28,30)(H,29,31)(H,32,33)
InChIKeyIZENQCYAYVNQLJ-UHFFFAOYSA-N
MW491.44 g/mol
LogP2.16
Rot. Bonds20

About 6-[[12-(3-boronoanilino)-12-oxododecanoyl]amino]-2-(methylamino)hexanoic acid

6-[[12-(3-boronoanilino)-12-oxododecanoyl]amino]-2-(methylamino)hexanoic acid (PubChem CID 59641584) has the molecular formula C25H42BN3O6 and a molecular weight of 491.44 g/mol. Its IUPAC name is 6-[[12-(3-boronoanilino)-12-oxododecanoyl]amino]-2-(methylamino)hexanoic acid.

Molecular Properties

Compound Name6-[[12-(3-boronoanilino)-12-oxododecanoyl]amino]-2-(methylamino)hexanoic acid
PubChem CID59641584
Molecular FormulaC25H42BN3O6
Molecular Weight491.44 g/mol
Exact Mass491.32
IUPAC Name6-[[12-(3-boronoanilino)-12-oxododecanoyl]amino]-2-(methylamino)hexanoic acid
SMILESCNC(CCCCNC(=O)CCCCCCCCCCC(=O)Nc1cccc(B(O)O)c1)C(=O)O
InChIInChI=1S/C25H42BN3O6/c1-27-22(25(32)33)15-10-11-18-28-23(30)16-8-6-4-2-3-5-7-9-17-24(31)29-21-14-12-13-20(19-21)26(34)35/h12-14,19,22,27,34-35H,2-11,15-18H2,1H3,(H,28,30)(H,29,31)(H,32,33)
InChIKeyIZENQCYAYVNQLJ-UHFFFAOYSA-N
XLogP2.16
TPSA147.99 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds20
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.44
LogP ≤ 52.16
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 6-[[12-(3-boronoanilino)-12-oxododecanoyl]amino]-2-(methylamino)hexanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-[12-[(3,5-diboronobenzoyl)amino]dodecanoylamino]-2-(methylamino)hexanoic acid
CID 123701634
potassium;carbanide;(2S)-6-[[18-(3,5-diboronophenyl)-18-oxooctadecanoyl]amino]-2-(methylamino)hexanoic acid
CID 162092202
(2S)-6-[15-[(4-borono-2,6-difluorobenzoyl)amino]pentadecanoylamino]-2-(methylamino)hexanoic acid
CID 70558707
6-[6-(hexadecanoylamino)hexanoylamino]-2-(methylamino)hexanoic acid
CID 174209801
(2S)-6-[4-[17-(3-boronophenyl)sulfonylheptadecanoylsulfamoyl]butanoylamino]-2-methylhexanoic acid
CID 147538028
(2S)-6-[16-[(3,5-diboronobenzoyl)amino]hexadecanoylamino]-2-methylhexanoic acid;molecular hydrogen
CID 158431849
(2R)-6-[4-(4-iodophenyl)butanoylamino]-2-(methylamino)hexanoic acid
CID 163386296
[3-[11-[2-(prop-2-enoylamino)ethylsulfanyl]undecanoylamino]phenyl]boronic acid
CID 58660944
(2R,11S)-2-[17-[(3,5-diboronobenzoyl)amino]-2-oxoheptadecyl]-11-(methylamino)-5-oxododecanedioic acid
CID 160815267
2-[[2-[[2-(methylamino)-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-6-(8-oxononanoylamino)hexanoic acid
CID 171107920
2,6-bis(6-hydroxyhexanoylamino)hexanoic acid
CID 132936329
(2S)-6-[[(4S)-4-[(4-boronobenzoyl)amino]-5-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-5-oxopentanoyl]amino]-2-(methylamino)hexanoic acid
CID 59103546

Frequently Asked Questions

What is the IUPAC name of 6-[[12-(3-boronoanilino)-12-oxododecanoyl]amino]-2-(methylamino)hexanoic acid?
The IUPAC name of 6-[[12-(3-boronoanilino)-12-oxododecanoyl]amino]-2-(methylamino)hexanoic acid (CID 59641584) is 6-[[12-(3-boronoanilino)-12-oxododecanoyl]amino]-2-(methylamino)hexanoic acid.
What is the SMILES notation for 6-[[12-(3-boronoanilino)-12-oxododecanoyl]amino]-2-(methylamino)hexanoic acid?
The canonical SMILES for 6-[[12-(3-boronoanilino)-12-oxododecanoyl]amino]-2-(methylamino)hexanoic acid is CNC(CCCCNC(=O)CCCCCCCCCCC(=O)Nc1cccc(B(O)O)c1)C(=O)O.
What is the InChIKey of 6-[[12-(3-boronoanilino)-12-oxododecanoyl]amino]-2-(methylamino)hexanoic acid?
The InChIKey is IZENQCYAYVNQLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H42BN3O6/c1-27-22(25(32)33)15-10-11-18-28-23(30)16-8-6-4-2-3-5-7-9-17-24(31)29-21-14-12-13-20(19-21)26(34)35/h12-14,19,22,27,34-35H,2-11,15-18H2,1H3,(H,28,30)(H,29,31)(H,32,33).
What are the key properties of 6-[[12-(3-boronoanilino)-12-oxododecanoyl]amino]-2-(methylamino)hexanoic acid?
6-[[12-(3-boronoanilino)-12-oxododecanoyl]amino]-2-(methylamino)hexanoic acid has a molecular weight of 491.44 g/mol, XLogP of 2.16, 20 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[12-(3-boronoanilino)-12-oxododecanoyl]amino]-2-(methylamino)hexanoic acid is sourced from PubChem (CID 59641584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).