[1-[[1-[2-[(4-amino-3-chlorobenzoyl)amino]-2-cyclopropylacetyl]azetidine-2-carbonyl]amino]-3-oxopropyl]boronic acid

C19H24BClN4O6 — CID 89215469

IUPAC[1-[[1-[2-[(4-amino-3-chlorobenzoyl)amino]-2-cyclopropylacetyl]azetidine-2-carbonyl]amino]-3-oxopropyl]boronic acid
SMILESNc1ccc(C(=O)NC(C(=O)N2CCC2C(=O)NC(CC=O)B(O)O)C2CC2)cc1Cl
InChIInChI=1S/C19H24BClN4O6/c21-12-9-11(3-4-13(12)22)17(27)24-16(10-1-2-10)19(29)25-7-5-14(25)18(28)23-15(6-8-26)20(30)31/h3-4,8-10,14-16,30-31H,1-2,5-7,22H2,(H,23,28)(H,24,27)
InChIKeyDWSFFDQDHWNLRK-UHFFFAOYSA-N
MW450.69 g/mol
LogP-0.88
Rot. Bonds9

About [1-[[1-[2-[(4-amino-3-chlorobenzoyl)amino]-2-cyclopropylacetyl]azetidine-2-carbonyl]amino]-3-oxopropyl]boronic acid

[1-[[1-[2-[(4-amino-3-chlorobenzoyl)amino]-2-cyclopropylacetyl]azetidine-2-carbonyl]amino]-3-oxopropyl]boronic acid (PubChem CID 89215469) has the molecular formula C19H24BClN4O6 and a molecular weight of 450.69 g/mol. Its IUPAC name is [1-[[1-[2-[(4-amino-3-chlorobenzoyl)amino]-2-cyclopropylacetyl]azetidine-2-carbonyl]amino]-3-oxopropyl]boronic acid.

Molecular Properties

Compound Name[1-[[1-[2-[(4-amino-3-chlorobenzoyl)amino]-2-cyclopropylacetyl]azetidine-2-carbonyl]amino]-3-oxopropyl]boronic acid
PubChem CID89215469
Molecular FormulaC19H24BClN4O6
Molecular Weight450.69 g/mol
Exact Mass450.15
IUPAC Name[1-[[1-[2-[(4-amino-3-chlorobenzoyl)amino]-2-cyclopropylacetyl]azetidine-2-carbonyl]amino]-3-oxopropyl]boronic acid
SMILESNc1ccc(C(=O)NC(C(=O)N2CCC2C(=O)NC(CC=O)B(O)O)C2CC2)cc1Cl
InChIInChI=1S/C19H24BClN4O6/c21-12-9-11(3-4-13(12)22)17(27)24-16(10-1-2-10)19(29)25-7-5-14(25)18(28)23-15(6-8-26)20(30)31/h3-4,8-10,14-16,30-31H,1-2,5-7,22H2,(H,23,28)(H,24,27)
InChIKeyDWSFFDQDHWNLRK-UHFFFAOYSA-N
XLogP-0.88
TPSA162.06 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.69
LogP ≤ 5-0.88
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [1-[[1-[2-[(4-amino-3-chlorobenzoyl)amino]-2-cyclopropylacetyl]azetidine-2-carbonyl]amino]-3-oxopropyl]boronic acid with MolForge

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Related Compounds

[2-[[1-[2-[(4-Amino-3-chlorobenzoyl)amino]-3,3,3-trifluoropropanoyl]azetidine-2-carbonyl]amino]-2-cyanoethyl]boronic acid
CID 53345966
(2S)-1-[(2S)-2-[(4-amino-3-chlorobenzoyl)amino]propanoyl]-N-[(1S)-1-[(2S)-2-benzyl-1-methylcyclopropyl]-3-oxopropyl]-4-fluoropyrrolidine-2-carboxamide
CID 89001855
[1-[[1-[2-[(4-Amino-3-chlorobenzoyl)amino]-2-cyclopropylacetyl]azetidine-2-carbonyl]amino]-3-fluorooxy-3-oxopropyl]boronic acid
CID 144229467
(3S)-3-[2-[3-[(4-amino-3-chlorobenzoyl)amino]-5-fluoro-2-oxo-1-pyridinyl]propanoylamino]-4-oxobutanoic acid
CID 170314864
3-[2-[3-[(4-Amino-3-chlorobenzoyl)amino]-5-fluoro-2-oxo-1-pyridinyl]propanoylamino]-4-oxobutanoic acid
CID 170314869
(3S)-3-[[(2S)-2-[3-[(4-amino-3-chlorobenzoyl)amino]-5-fluoro-2-oxo-1-pyridinyl]propanoyl]amino]-4-oxobutanoic acid
CID 170315013
Methyl 3-[[1-[3-[(4-amino-3-chlorobenzoyl)amino]-5-fluoro-2-oxo-1-pyridinyl]cyclopropanecarbonyl]amino]butanoate
CID 170570477
[1-[[1-[2-[(4-Amino-3-chlorobenzoyl)amino]-3,3,3-trifluoropropanoyl]azetidine-2-carbonyl]amino]-3-ethoxy-3-oxopropyl]boronic acid
CID 53345963
[4-[1-[4-(4-Amino-3-chlorophenyl)-4-oxo-2-(trifluoromethyl)butanoyl]azetidin-2-yl]-2-isocyano-4-oxobutyl]boronic acid
CID 160941044
(3S)-3-[[1-[(2S)-2-[(4-amino-3-chlorobenzoyl)amino]-3-methylbutanoyl]piperazine-2-carbonyl]amino]-4-oxobutanoic acid
CID 9848068
3-[[1-[2-[(4-Amino-3-chlorobenzoyl)amino]propanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid
CID 18623667
3-[[1-[2-[(4-Amino-3-chlorobenzoyl)amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid
CID 18623680

Frequently Asked Questions

What is the IUPAC name of [1-[[1-[2-[(4-amino-3-chlorobenzoyl)amino]-2-cyclopropylacetyl]azetidine-2-carbonyl]amino]-3-oxopropyl]boronic acid?
The IUPAC name of [1-[[1-[2-[(4-amino-3-chlorobenzoyl)amino]-2-cyclopropylacetyl]azetidine-2-carbonyl]amino]-3-oxopropyl]boronic acid (CID 89215469) is [1-[[1-[2-[(4-amino-3-chlorobenzoyl)amino]-2-cyclopropylacetyl]azetidine-2-carbonyl]amino]-3-oxopropyl]boronic acid.
What is the SMILES notation for [1-[[1-[2-[(4-amino-3-chlorobenzoyl)amino]-2-cyclopropylacetyl]azetidine-2-carbonyl]amino]-3-oxopropyl]boronic acid?
The canonical SMILES for [1-[[1-[2-[(4-amino-3-chlorobenzoyl)amino]-2-cyclopropylacetyl]azetidine-2-carbonyl]amino]-3-oxopropyl]boronic acid is Nc1ccc(C(=O)NC(C(=O)N2CCC2C(=O)NC(CC=O)B(O)O)C2CC2)cc1Cl.
What is the InChIKey of [1-[[1-[2-[(4-amino-3-chlorobenzoyl)amino]-2-cyclopropylacetyl]azetidine-2-carbonyl]amino]-3-oxopropyl]boronic acid?
The InChIKey is DWSFFDQDHWNLRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24BClN4O6/c21-12-9-11(3-4-13(12)22)17(27)24-16(10-1-2-10)19(29)25-7-5-14(25)18(28)23-15(6-8-26)20(30)31/h3-4,8-10,14-16,30-31H,1-2,5-7,22H2,(H,23,28)(H,24,27).
What are the key properties of [1-[[1-[2-[(4-amino-3-chlorobenzoyl)amino]-2-cyclopropylacetyl]azetidine-2-carbonyl]amino]-3-oxopropyl]boronic acid?
[1-[[1-[2-[(4-amino-3-chlorobenzoyl)amino]-2-cyclopropylacetyl]azetidine-2-carbonyl]amino]-3-oxopropyl]boronic acid has a molecular weight of 450.69 g/mol, XLogP of -0.88, 9 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[1-[2-[(4-amino-3-chlorobenzoyl)amino]-2-cyclopropylacetyl]azetidine-2-carbonyl]amino]-3-oxopropyl]boronic acid is sourced from PubChem (CID 89215469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).