[(1R)-1-[[(2R)-2-[3-[[amino(nitramido)methylidene]amino]propyl]-12-cyano-4-oxododecanoyl]amino]-3-methylbutyl]boronic acid

C22H41BN6O6 — CID 58301560

IUPAC[(1R)-1-[[(2R)-2-[3-[[amino(nitramido)methylidene]amino]propyl]-12-cyano-4-oxododecanoyl]amino]-3-methylbutyl]boronic acid
SMILESCC(C)C[C@H](NC(=O)[C@H](CCC/N=C(\N)N[N+](=O)[O-])CC(=O)CCCCCCCCC#N)B(O)O
InChIInChI=1S/C22H41BN6O6/c1-17(2)15-20(23(32)33)27-21(31)18(11-10-14-26-22(25)28-29(34)35)16-19(30)12-8-6-4-3-5-7-9-13-24/h17-18,20,32-33H,3-12,14-16H2,1-2H3,(H,27,31)(H3,25,26,28)/t18-,20+/m1/s1
InChIKeyZHRISTYKJJBZHU-QUCCMNQESA-N
MW496.42 g/mol
LogP1.63
Rot. Bonds20

About [(1R)-1-[[(2R)-2-[3-[[amino(nitramido)methylidene]amino]propyl]-12-cyano-4-oxododecanoyl]amino]-3-methylbutyl]boronic acid

[(1R)-1-[[(2R)-2-[3-[[amino(nitramido)methylidene]amino]propyl]-12-cyano-4-oxododecanoyl]amino]-3-methylbutyl]boronic acid (PubChem CID 58301560) has the molecular formula C22H41BN6O6 and a molecular weight of 496.42 g/mol. Its IUPAC name is [(1R)-1-[[(2R)-2-[3-[[amino(nitramido)methylidene]amino]propyl]-12-cyano-4-oxododecanoyl]amino]-3-methylbutyl]boronic acid.

Molecular Properties

Compound Name[(1R)-1-[[(2R)-2-[3-[[amino(nitramido)methylidene]amino]propyl]-12-cyano-4-oxododecanoyl]amino]-3-methylbutyl]boronic acid
PubChem CID58301560
Molecular FormulaC22H41BN6O6
Molecular Weight496.42 g/mol
Exact Mass496.32
IUPAC Name[(1R)-1-[[(2R)-2-[3-[[amino(nitramido)methylidene]amino]propyl]-12-cyano-4-oxododecanoyl]amino]-3-methylbutyl]boronic acid
SMILESCC(C)C[C@H](NC(=O)[C@H](CCC/N=C(\N)N[N+](=O)[O-])CC(=O)CCCCCCCCC#N)B(O)O
InChIInChI=1S/C22H41BN6O6/c1-17(2)15-20(23(32)33)27-21(31)18(11-10-14-26-22(25)28-29(34)35)16-19(30)12-8-6-4-3-5-7-9-13-24/h17-18,20,32-33H,3-12,14-16H2,1-2H3,(H,27,31)(H3,25,26,28)/t18-,20+/m1/s1
InChIKeyZHRISTYKJJBZHU-QUCCMNQESA-N
XLogP1.63
TPSA203.97 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds20
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.42
LogP ≤ 51.63
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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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Related Compounds

[(1R)-1-[[(2R)-2-[3-[[amino(nitramido)methylidene]amino]propyl]-4-oxodecanoyl]amino]-3-methylbutyl]boronic acid
CID 58301937
[(1R)-1-[[(2R)-2-[3-[[amino(nitramido)methylidene]amino]propyl]-8-methyl-4-oxononanoyl]amino]-3-methylbutyl]boronic acid
CID 58302026
[(1R)-1-[[(2R)-2-[3-[[amino(nitramido)methylidene]amino]propyl]-4-oxo-9-phenylnonanoyl]amino]-3-methylbutyl]boronic acid;methane
CID 158070243
[(1R)-1-[[(2R)-2-[3-[[amino(nitramido)methylidene]amino]propyl]-5,5-dimethyl-4-oxooctanoyl]amino]-3-methylbutyl]boronic acid
CID 58301660
[(1R)-1-[[(2R)-2-[3-[[amino(nitramido)methylidene]amino]propyl]-6-(3H-inden-1-yl)-4-oxohexanoyl]amino]-3-methylbutyl]boronic acid;methane
CID 158010377
[(1R)-1-[[(2R)-2-[3-[[amino(nitramido)methylidene]amino]propyl]-7-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxoheptanoyl]amino]-3-methylbutyl]boronic acid;methane
CID 159378822
[(1R)-1-[[(2R)-5-[[amino(nitramido)methylidene]amino]-2-[2-(5-methylthiophen-2-yl)-2-oxoethyl]pentanoyl]amino]-3-methylbutyl]boronic acid;methane
CID 159431271
[(1R)-1-[[(2S)-5-[[amino-(2-oxohydrazinyl)methylidene]amino]-2-(9-cyanononanoylamino)pentanoyl]amino]-3-methylbutyl]boronic acid
CID 143005394
[(1R)-1-[[(2R)-5-[[amino(nitramido)methylidene]amino]-2-[2-(2-fluoro-5-methylphenyl)-2-oxoethyl]pentanoyl]amino]-3-methylbutyl]boronic acid
CID 58301731
1-[[(2S)-5-[[amino-[[hydroxy(oxido)azaniumyl]amino]methylidene]amino]-1-[[(1R)-1-borono-3-methylbutyl]amino]-1-oxopentan-2-yl]amino]-11-cyano-1-oxoundecane
CID 163423049
(2S)-2-amino-5-[[amino(nitramido)methylidene]amino]-N-[(1R)-1-dimethylboranyl-3-methylbutyl]pentanamide
CID 58864975
[(1R)-1-[[(E,2R)-2-[3-[[amino(nitramido)methylidene]amino]propyl]-6-(2-methoxyphenyl)-4-oxohex-5-enoyl]amino]-3-methylbutyl]boronic acid
CID 58301667

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-[[(2R)-2-[3-[[amino(nitramido)methylidene]amino]propyl]-12-cyano-4-oxododecanoyl]amino]-3-methylbutyl]boronic acid?
The IUPAC name of [(1R)-1-[[(2R)-2-[3-[[amino(nitramido)methylidene]amino]propyl]-12-cyano-4-oxododecanoyl]amino]-3-methylbutyl]boronic acid (CID 58301560) is [(1R)-1-[[(2R)-2-[3-[[amino(nitramido)methylidene]amino]propyl]-12-cyano-4-oxododecanoyl]amino]-3-methylbutyl]boronic acid.
What is the SMILES notation for [(1R)-1-[[(2R)-2-[3-[[amino(nitramido)methylidene]amino]propyl]-12-cyano-4-oxododecanoyl]amino]-3-methylbutyl]boronic acid?
The canonical SMILES for [(1R)-1-[[(2R)-2-[3-[[amino(nitramido)methylidene]amino]propyl]-12-cyano-4-oxododecanoyl]amino]-3-methylbutyl]boronic acid is CC(C)C[C@H](NC(=O)[C@H](CCC/N=C(\N)N[N+](=O)[O-])CC(=O)CCCCCCCCC#N)B(O)O.
What is the InChIKey of [(1R)-1-[[(2R)-2-[3-[[amino(nitramido)methylidene]amino]propyl]-12-cyano-4-oxododecanoyl]amino]-3-methylbutyl]boronic acid?
The InChIKey is ZHRISTYKJJBZHU-QUCCMNQESA-N. The full InChI is InChI=1S/C22H41BN6O6/c1-17(2)15-20(23(32)33)27-21(31)18(11-10-14-26-22(25)28-29(34)35)16-19(30)12-8-6-4-3-5-7-9-13-24/h17-18,20,32-33H,3-12,14-16H2,1-2H3,(H,27,31)(H3,25,26,28)/t18-,20+/m1/s1.
What are the key properties of [(1R)-1-[[(2R)-2-[3-[[amino(nitramido)methylidene]amino]propyl]-12-cyano-4-oxododecanoyl]amino]-3-methylbutyl]boronic acid?
[(1R)-1-[[(2R)-2-[3-[[amino(nitramido)methylidene]amino]propyl]-12-cyano-4-oxododecanoyl]amino]-3-methylbutyl]boronic acid has a molecular weight of 496.42 g/mol, XLogP of 1.63, 20 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-[[(2R)-2-[3-[[amino(nitramido)methylidene]amino]propyl]-12-cyano-4-oxododecanoyl]amino]-3-methylbutyl]boronic acid is sourced from PubChem (CID 58301560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).