[3-[[7-amino-4-[5-[(2-azidoacetyl)amino]pentylcarbamoyl]-2-ethyl-6-methyl-7-oxoheptanoyl]amino]phenyl]boronic acid

C24H38BN7O6 — CID 154597594

IUPAC[3-[[7-amino-4-[5-[(2-azidoacetyl)amino]pentylcarbamoyl]-2-ethyl-6-methyl-7-oxoheptanoyl]amino]phenyl]boronic acid
SMILESCCC(CC(CC(C)C(N)=O)C(=O)NCCCCCNC(=O)CN=[N+]=[N-])C(=O)Nc1cccc(B(O)O)c1
InChIInChI=1S/C24H38BN7O6/c1-3-17(24(36)31-20-9-7-8-19(14-20)25(37)38)13-18(12-16(2)22(26)34)23(35)29-11-6-4-5-10-28-21(33)15-30-32-27/h7-9,14,16-18,37-38H,3-6,10-13,15H2,1-2H3,(H2,26,34)(H,28,33)(H,29,35)(H,31,36)
InChIKeyFPXNKTFPSBYMID-UHFFFAOYSA-N
MW531.42 g/mol
LogP0.56
Rot. Bonds18

About [3-[[7-amino-4-[5-[(2-azidoacetyl)amino]pentylcarbamoyl]-2-ethyl-6-methyl-7-oxoheptanoyl]amino]phenyl]boronic acid

[3-[[7-amino-4-[5-[(2-azidoacetyl)amino]pentylcarbamoyl]-2-ethyl-6-methyl-7-oxoheptanoyl]amino]phenyl]boronic acid (PubChem CID 154597594) has the molecular formula C24H38BN7O6 and a molecular weight of 531.42 g/mol. Its IUPAC name is [3-[[7-amino-4-[5-[(2-azidoacetyl)amino]pentylcarbamoyl]-2-ethyl-6-methyl-7-oxoheptanoyl]amino]phenyl]boronic acid.

Molecular Properties

Compound Name[3-[[7-amino-4-[5-[(2-azidoacetyl)amino]pentylcarbamoyl]-2-ethyl-6-methyl-7-oxoheptanoyl]amino]phenyl]boronic acid
PubChem CID154597594
Molecular FormulaC24H38BN7O6
Molecular Weight531.42 g/mol
Exact Mass531.30
IUPAC Name[3-[[7-amino-4-[5-[(2-azidoacetyl)amino]pentylcarbamoyl]-2-ethyl-6-methyl-7-oxoheptanoyl]amino]phenyl]boronic acid
SMILESCCC(CC(CC(C)C(N)=O)C(=O)NCCCCCNC(=O)CN=[N+]=[N-])C(=O)Nc1cccc(B(O)O)c1
InChIInChI=1S/C24H38BN7O6/c1-3-17(24(36)31-20-9-7-8-19(14-20)25(37)38)13-18(12-16(2)22(26)34)23(35)29-11-6-4-5-10-28-21(33)15-30-32-27/h7-9,14,16-18,37-38H,3-6,10-13,15H2,1-2H3,(H2,26,34)(H,28,33)(H,29,35)(H,31,36)
InChIKeyFPXNKTFPSBYMID-UHFFFAOYSA-N
XLogP0.56
TPSA219.61 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.42
LogP ≤ 50.56
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze [3-[[7-amino-4-[5-[(2-azidoacetyl)amino]pentylcarbamoyl]-2-ethyl-6-methyl-7-oxoheptanoyl]amino]phenyl]boronic acid with MolForge

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Related Compounds

sodium;3-N-[5-[(2-azidoacetyl)amino]pentyl]-1-methylhexane-1,3,5-tricarboxamide;N-[5-[(2-azidoacetyl)amino]pentyl]prop-2-enamide;N-[5-[(2-bromoacetyl)amino]pentyl]prop-2-enamide;deuterio(fluoro)methane;azide
CID 158394576
6-[[12-(3-boronoanilino)-12-oxododecanoyl]amino]-2-(methylamino)hexanoic acid
CID 59641584
N'-[5-[(2-bromoacetyl)amino]pentyl]-2-ethyl-4-methylpentanediamide
CID 90068818
2-ethyl-N-[3-(2-methylpropanoylamino)phenyl]butanamide
CID 21430939
[3-fluoro-4-[2-[[4,6,8,10-tetrakis(2-aminoethylcarbamoyl)-2-ethyldodecanoyl]amino]ethylcarbamoyl]phenyl]boronic acid
CID 155640883
1-(4-azidobutyl)-3-(3-fluorophenyl)urea
CID 106386930
2-ethyl-N-[[3-(2-ethylbutanoylamino)phenyl]methyl]butanamide
CID 52845726
2-azido-N-(3-methylsulfanylphenyl)acetamide
CID 52940390
N'-(2,2-difluoroethyl)-4-ethyl-2-methyl-N-phenylpentanediamide
CID 154596297
N-(3-chlorophenyl)-2-methylbutanamide
CID 4636150
(2S)-N-(3-aminophenyl)-2-methylbutanamide
CID 40788840
2-ethyl-N-(3-methylsulfonylphenyl)butanamide
CID 47118406

Frequently Asked Questions

What is the IUPAC name of [3-[[7-amino-4-[5-[(2-azidoacetyl)amino]pentylcarbamoyl]-2-ethyl-6-methyl-7-oxoheptanoyl]amino]phenyl]boronic acid?
The IUPAC name of [3-[[7-amino-4-[5-[(2-azidoacetyl)amino]pentylcarbamoyl]-2-ethyl-6-methyl-7-oxoheptanoyl]amino]phenyl]boronic acid (CID 154597594) is [3-[[7-amino-4-[5-[(2-azidoacetyl)amino]pentylcarbamoyl]-2-ethyl-6-methyl-7-oxoheptanoyl]amino]phenyl]boronic acid.
What is the SMILES notation for [3-[[7-amino-4-[5-[(2-azidoacetyl)amino]pentylcarbamoyl]-2-ethyl-6-methyl-7-oxoheptanoyl]amino]phenyl]boronic acid?
The canonical SMILES for [3-[[7-amino-4-[5-[(2-azidoacetyl)amino]pentylcarbamoyl]-2-ethyl-6-methyl-7-oxoheptanoyl]amino]phenyl]boronic acid is CCC(CC(CC(C)C(N)=O)C(=O)NCCCCCNC(=O)CN=[N+]=[N-])C(=O)Nc1cccc(B(O)O)c1.
What is the InChIKey of [3-[[7-amino-4-[5-[(2-azidoacetyl)amino]pentylcarbamoyl]-2-ethyl-6-methyl-7-oxoheptanoyl]amino]phenyl]boronic acid?
The InChIKey is FPXNKTFPSBYMID-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H38BN7O6/c1-3-17(24(36)31-20-9-7-8-19(14-20)25(37)38)13-18(12-16(2)22(26)34)23(35)29-11-6-4-5-10-28-21(33)15-30-32-27/h7-9,14,16-18,37-38H,3-6,10-13,15H2,1-2H3,(H2,26,34)(H,28,33)(H,29,35)(H,31,36).
What are the key properties of [3-[[7-amino-4-[5-[(2-azidoacetyl)amino]pentylcarbamoyl]-2-ethyl-6-methyl-7-oxoheptanoyl]amino]phenyl]boronic acid?
[3-[[7-amino-4-[5-[(2-azidoacetyl)amino]pentylcarbamoyl]-2-ethyl-6-methyl-7-oxoheptanoyl]amino]phenyl]boronic acid has a molecular weight of 531.42 g/mol, XLogP of 0.56, 18 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[7-amino-4-[5-[(2-azidoacetyl)amino]pentylcarbamoyl]-2-ethyl-6-methyl-7-oxoheptanoyl]amino]phenyl]boronic acid is sourced from PubChem (CID 154597594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).