[(1R)-1-[[(2R)-5-[[amino(nitramido)methylidene]amino]-2-[2-(2-fluoro-5-methylphenyl)-2-oxoethyl]pentanoyl]amino]-3-methylbutyl]boronic acid

C20H31BFN5O6 — CID 58301731

IUPAC[(1R)-1-[[(2R)-5-[[amino(nitramido)methylidene]amino]-2-[2-(2-fluoro-5-methylphenyl)-2-oxoethyl]pentanoyl]amino]-3-methylbutyl]boronic acid
SMILESCc1ccc(F)c(C(=O)CC(CCC/N=C(\N)N[N+](=O)[O-])C(=O)N[C@@H](CC(C)C)B(O)O)c1
InChIInChI=1S/C20H31BFN5O6/c1-12(2)9-18(21(30)31)25-19(29)14(5-4-8-24-20(23)26-27(32)33)11-17(28)15-10-13(3)6-7-16(15)22/h6-7,10,12,14,18,30-31H,4-5,8-9,11H2,1-3H3,(H,25,29)(H3,23,24,26)/t14?,18-/m0/s1
InChIKeyUBDJJJXEKGXYCJ-IBYPIGCZSA-N
MW467.31 g/mol
LogP0.74
Rot. Bonds13

About [(1R)-1-[[(2R)-5-[[amino(nitramido)methylidene]amino]-2-[2-(2-fluoro-5-methylphenyl)-2-oxoethyl]pentanoyl]amino]-3-methylbutyl]boronic acid

[(1R)-1-[[(2R)-5-[[amino(nitramido)methylidene]amino]-2-[2-(2-fluoro-5-methylphenyl)-2-oxoethyl]pentanoyl]amino]-3-methylbutyl]boronic acid (PubChem CID 58301731) has the molecular formula C20H31BFN5O6 and a molecular weight of 467.31 g/mol. Its IUPAC name is [(1R)-1-[[(2R)-5-[[amino(nitramido)methylidene]amino]-2-[2-(2-fluoro-5-methylphenyl)-2-oxoethyl]pentanoyl]amino]-3-methylbutyl]boronic acid.

Molecular Properties

Compound Name[(1R)-1-[[(2R)-5-[[amino(nitramido)methylidene]amino]-2-[2-(2-fluoro-5-methylphenyl)-2-oxoethyl]pentanoyl]amino]-3-methylbutyl]boronic acid
PubChem CID58301731
Molecular FormulaC20H31BFN5O6
Molecular Weight467.31 g/mol
Exact Mass467.24
IUPAC Name[(1R)-1-[[(2R)-5-[[amino(nitramido)methylidene]amino]-2-[2-(2-fluoro-5-methylphenyl)-2-oxoethyl]pentanoyl]amino]-3-methylbutyl]boronic acid
SMILESCc1ccc(F)c(C(=O)CC(CCC/N=C(\N)N[N+](=O)[O-])C(=O)N[C@@H](CC(C)C)B(O)O)c1
InChIInChI=1S/C20H31BFN5O6/c1-12(2)9-18(21(30)31)25-19(29)14(5-4-8-24-20(23)26-27(32)33)11-17(28)15-10-13(3)6-7-16(15)22/h6-7,10,12,14,18,30-31H,4-5,8-9,11H2,1-3H3,(H,25,29)(H3,23,24,26)/t14?,18-/m0/s1
InChIKeyUBDJJJXEKGXYCJ-IBYPIGCZSA-N
XLogP0.74
TPSA180.18 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.31
LogP ≤ 50.74
H-Bond Donors ≤ 55
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': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1R)-1-[[(2R)-5-[[amino(nitramido)methylidene]amino]-2-[2-(2-fluoro-5-methylphenyl)-2-oxoethyl]pentanoyl]amino]-3-methylbutyl]boronic acid?
The IUPAC name of [(1R)-1-[[(2R)-5-[[amino(nitramido)methylidene]amino]-2-[2-(2-fluoro-5-methylphenyl)-2-oxoethyl]pentanoyl]amino]-3-methylbutyl]boronic acid (CID 58301731) is [(1R)-1-[[(2R)-5-[[amino(nitramido)methylidene]amino]-2-[2-(2-fluoro-5-methylphenyl)-2-oxoethyl]pentanoyl]amino]-3-methylbutyl]boronic acid.
What is the SMILES notation for [(1R)-1-[[(2R)-5-[[amino(nitramido)methylidene]amino]-2-[2-(2-fluoro-5-methylphenyl)-2-oxoethyl]pentanoyl]amino]-3-methylbutyl]boronic acid?
The canonical SMILES for [(1R)-1-[[(2R)-5-[[amino(nitramido)methylidene]amino]-2-[2-(2-fluoro-5-methylphenyl)-2-oxoethyl]pentanoyl]amino]-3-methylbutyl]boronic acid is Cc1ccc(F)c(C(=O)CC(CCC/N=C(\N)N[N+](=O)[O-])C(=O)N[C@@H](CC(C)C)B(O)O)c1.
What is the InChIKey of [(1R)-1-[[(2R)-5-[[amino(nitramido)methylidene]amino]-2-[2-(2-fluoro-5-methylphenyl)-2-oxoethyl]pentanoyl]amino]-3-methylbutyl]boronic acid?
The InChIKey is UBDJJJXEKGXYCJ-IBYPIGCZSA-N. The full InChI is InChI=1S/C20H31BFN5O6/c1-12(2)9-18(21(30)31)25-19(29)14(5-4-8-24-20(23)26-27(32)33)11-17(28)15-10-13(3)6-7-16(15)22/h6-7,10,12,14,18,30-31H,4-5,8-9,11H2,1-3H3,(H,25,29)(H3,23,24,26)/t14?,18-/m0/s1.
What are the key properties of [(1R)-1-[[(2R)-5-[[amino(nitramido)methylidene]amino]-2-[2-(2-fluoro-5-methylphenyl)-2-oxoethyl]pentanoyl]amino]-3-methylbutyl]boronic acid?
[(1R)-1-[[(2R)-5-[[amino(nitramido)methylidene]amino]-2-[2-(2-fluoro-5-methylphenyl)-2-oxoethyl]pentanoyl]amino]-3-methylbutyl]boronic acid has a molecular weight of 467.31 g/mol, XLogP of 0.74, 13 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-[[(2R)-5-[[amino(nitramido)methylidene]amino]-2-[2-(2-fluoro-5-methylphenyl)-2-oxoethyl]pentanoyl]amino]-3-methylbutyl]boronic acid is sourced from PubChem (CID 58301731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).