(2S)-2-amino-5-[[amino(nitramido)methylidene]amino]-N-[(1R)-1-dimethylboranyl-3-methylbutyl]pentanamide

C13H29BN6O3 — CID 58864975

IUPAC(2S)-2-amino-5-[[amino(nitramido)methylidene]amino]-N-[(1R)-1-dimethylboranyl-3-methylbutyl]pentanamide
SMILESCB(C)[C@H](CC(C)C)NC(=O)[C@@H](N)CCC/N=C(\N)N[N+](=O)[O-]
InChIInChI=1S/C13H29BN6O3/c1-9(2)8-11(14(3)4)18-12(21)10(15)6-5-7-17-13(16)19-20(22)23/h9-11H,5-8,15H2,1-4H3,(H,18,21)(H3,16,17,19)/t10-,11-/m0/s1
InChIKeyBIXGSAIBLUXXTE-QWRGUYRKSA-N
MW328.23 g/mol
LogP0.01
Rot. Bonds10

About (2S)-2-amino-5-[[amino(nitramido)methylidene]amino]-N-[(1R)-1-dimethylboranyl-3-methylbutyl]pentanamide

(2S)-2-amino-5-[[amino(nitramido)methylidene]amino]-N-[(1R)-1-dimethylboranyl-3-methylbutyl]pentanamide (PubChem CID 58864975) has the molecular formula C13H29BN6O3 and a molecular weight of 328.23 g/mol. Its IUPAC name is (2S)-2-amino-5-[[amino(nitramido)methylidene]amino]-N-[(1R)-1-dimethylboranyl-3-methylbutyl]pentanamide.

Molecular Properties

Compound Name(2S)-2-amino-5-[[amino(nitramido)methylidene]amino]-N-[(1R)-1-dimethylboranyl-3-methylbutyl]pentanamide
PubChem CID58864975
Molecular FormulaC13H29BN6O3
Molecular Weight328.23 g/mol
Exact Mass328.24
IUPAC Name(2S)-2-amino-5-[[amino(nitramido)methylidene]amino]-N-[(1R)-1-dimethylboranyl-3-methylbutyl]pentanamide
SMILESCB(C)[C@H](CC(C)C)NC(=O)[C@@H](N)CCC/N=C(\N)N[N+](=O)[O-]
InChIInChI=1S/C13H29BN6O3/c1-9(2)8-11(14(3)4)18-12(21)10(15)6-5-7-17-13(16)19-20(22)23/h9-11H,5-8,15H2,1-4H3,(H,18,21)(H3,16,17,19)/t10-,11-/m0/s1
InChIKeyBIXGSAIBLUXXTE-QWRGUYRKSA-N
XLogP0.01
TPSA148.67 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.23
LogP ≤ 50.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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'}

Analyze (2S)-2-amino-5-[[amino(nitramido)methylidene]amino]-N-[(1R)-1-dimethylboranyl-3-methylbutyl]pentanamide with MolForge

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Related Compounds

(2S)-2-amino-5-[[amino(nitramido)methylidene]amino]-N-methylpentanamide
CID 154445908
[(1R)-1-[[(2R)-2-[3-[[amino(nitramido)methylidene]amino]propyl]-8-methyl-4-oxononanoyl]amino]-3-methylbutyl]boronic acid
CID 58302026
2-amino-5-[[amino(nitramido)methylidene]amino]pentanamide
CID 14179321
(2S)-2-amino-5-[[amino(nitramido)methylidene]amino]-N-[(2R)-1,4-diamino-1-oxobutan-2-yl]pentanamide
CID 46936229
[(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]-4-oxodecanoyl]amino]-3-methylbutyl]boronic acid
CID 58301937
[(1R)-1-[[(2R)-2-[3-[[amino(nitramido)methylidene]amino]propyl]-12-cyano-4-oxododecanoyl]amino]-3-methylbutyl]boronic acid
CID 58301560
[(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
(2S)-N-[(2S)-5-[[amino(nitramido)methylidene]amino]-1-(hydroxyamino)-1-oxopentan-2-yl]-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-methylpentanamide
CID 46230341
[(1R)-1-[[(2R)-5-[[amino(nitramido)methylidene]amino]-2-[2-(2-fluoro-5-methylphenyl)-2-oxoethyl]pentanoyl]amino]-3-methylbutyl]boronic acid
CID 58301731
[(1R)-1-[[(2R)-2-[3-[[amino(nitramido)methylidene]amino]propyl]-4-oxo-9-phenylnonanoyl]amino]-3-methylbutyl]boronic acid;methane
CID 158070243
methyl (2S)-2-[[(2R)-2-amino-5-[[amino(nitramido)methylidene]amino]pentanoyl]amino]-3-phenylpropanoate
CID 10523811

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-5-[[amino(nitramido)methylidene]amino]-N-[(1R)-1-dimethylboranyl-3-methylbutyl]pentanamide?
The IUPAC name of (2S)-2-amino-5-[[amino(nitramido)methylidene]amino]-N-[(1R)-1-dimethylboranyl-3-methylbutyl]pentanamide (CID 58864975) is (2S)-2-amino-5-[[amino(nitramido)methylidene]amino]-N-[(1R)-1-dimethylboranyl-3-methylbutyl]pentanamide.
What is the SMILES notation for (2S)-2-amino-5-[[amino(nitramido)methylidene]amino]-N-[(1R)-1-dimethylboranyl-3-methylbutyl]pentanamide?
The canonical SMILES for (2S)-2-amino-5-[[amino(nitramido)methylidene]amino]-N-[(1R)-1-dimethylboranyl-3-methylbutyl]pentanamide is CB(C)[C@H](CC(C)C)NC(=O)[C@@H](N)CCC/N=C(\N)N[N+](=O)[O-].
What is the InChIKey of (2S)-2-amino-5-[[amino(nitramido)methylidene]amino]-N-[(1R)-1-dimethylboranyl-3-methylbutyl]pentanamide?
The InChIKey is BIXGSAIBLUXXTE-QWRGUYRKSA-N. The full InChI is InChI=1S/C13H29BN6O3/c1-9(2)8-11(14(3)4)18-12(21)10(15)6-5-7-17-13(16)19-20(22)23/h9-11H,5-8,15H2,1-4H3,(H,18,21)(H3,16,17,19)/t10-,11-/m0/s1.
What are the key properties of (2S)-2-amino-5-[[amino(nitramido)methylidene]amino]-N-[(1R)-1-dimethylboranyl-3-methylbutyl]pentanamide?
(2S)-2-amino-5-[[amino(nitramido)methylidene]amino]-N-[(1R)-1-dimethylboranyl-3-methylbutyl]pentanamide has a molecular weight of 328.23 g/mol, XLogP of 0.01, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-5-[[amino(nitramido)methylidene]amino]-N-[(1R)-1-dimethylboranyl-3-methylbutyl]pentanamide is sourced from PubChem (CID 58864975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).