N-[(2S)-5-[[amino(nitramido)methylidene]amino]-1-(hydroxyamino)-1-oxopentan-2-yl]-2-methylbenzamide

C14H20N6O5 — CID 45481687

IUPACN-[(2S)-5-[[amino(nitramido)methylidene]amino]-1-(hydroxyamino)-1-oxopentan-2-yl]-2-methylbenzamide
SMILESCc1ccccc1C(=O)N[C@@H](CCC/N=C(\N)N[N+](=O)[O-])C(=O)NO
InChIInChI=1S/C14H20N6O5/c1-9-5-2-3-6-10(9)12(21)17-11(13(22)19-23)7-4-8-16-14(15)18-20(24)25/h2-3,5-6,11,23H,4,7-8H2,1H3,(H,17,21)(H,19,22)(H3,15,16,18)/t11-/m0/s1
InChIKeyPSBQUBXJKCPLEY-NSHDSACASA-N
MW352.35 g/mol
LogP-0.52
Rot. Bonds8

About N-[(2S)-5-[[amino(nitramido)methylidene]amino]-1-(hydroxyamino)-1-oxopentan-2-yl]-2-methylbenzamide

N-[(2S)-5-[[amino(nitramido)methylidene]amino]-1-(hydroxyamino)-1-oxopentan-2-yl]-2-methylbenzamide (PubChem CID 45481687) has the molecular formula C14H20N6O5 and a molecular weight of 352.35 g/mol. Its IUPAC name is N-[(2S)-5-[[amino(nitramido)methylidene]amino]-1-(hydroxyamino)-1-oxopentan-2-yl]-2-methylbenzamide.

Molecular Properties

Compound NameN-[(2S)-5-[[amino(nitramido)methylidene]amino]-1-(hydroxyamino)-1-oxopentan-2-yl]-2-methylbenzamide
PubChem CID45481687
Molecular FormulaC14H20N6O5
Molecular Weight352.35 g/mol
Exact Mass352.15
IUPAC NameN-[(2S)-5-[[amino(nitramido)methylidene]amino]-1-(hydroxyamino)-1-oxopentan-2-yl]-2-methylbenzamide
SMILESCc1ccccc1C(=O)N[C@@H](CCC/N=C(\N)N[N+](=O)[O-])C(=O)NO
InChIInChI=1S/C14H20N6O5/c1-9-5-2-3-6-10(9)12(21)17-11(13(22)19-23)7-4-8-16-14(15)18-20(24)25/h2-3,5-6,11,23H,4,7-8H2,1H3,(H,17,21)(H,19,22)(H3,15,16,18)/t11-/m0/s1
InChIKeyPSBQUBXJKCPLEY-NSHDSACASA-N
XLogP-0.52
TPSA171.98 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.35
LogP ≤ 5-0.52
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', '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

N-[(2S)-5-[[amino(nitramido)methylidene]amino]-1-(hydroxyamino)-1-oxopentan-2-yl]-4-nitrobenzamide
CID 45481981
(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
(2S)-5-[[amino(nitramido)methylidene]amino]-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]-N-hydroxypentanamide
CID 46230340
2-[[(2S)-2-[[(2S)-5-[[amino(nitramido)methylidene]amino]-2-benzamidopentanoyl]amino]-4-methylpentanoyl]amino]acetic acid
CID 11409285
(2S)-5-[[amino(nitramido)methylidene]amino]-2-[(1-benzyl-2-oxopyridine-3-carbonyl)amino]pentanoic acid
CID 25155211
tert-butyl N-[5-[[amino(nitramido)methylidene]amino]-1-(benzylamino)-1-oxopentan-2-yl]carbamate
CID 10811418
(2S)-5-[[amino(nitramido)methylidene]amino]-2-[[(E)-3-(2-bromophenyl)prop-2-enoyl]amino]-N-(3-methylbutyl)pentanamide
CID 66742500
CID 90887625
CID 90887625
(2S)-5-[[amino(nitramido)methylidene]amino]-2-[[2-(4-bromophenyl)acetyl]amino]-N-(3-methylbutyl)pentanamide
CID 66741205
methyl (2S)-2-[[(2R)-2-amino-5-[[amino(nitramido)methylidene]amino]pentanoyl]amino]-3-phenylpropanoate
CID 10523811
(2S)-5-[[amino(nitramido)methylidene]amino]-2-(methylamino)pentanoic acid;hydrochloride
CID 170844430
(2S)-5-[[amino(nitramido)methylidene]amino]-2-[[(E)-3-(4-bromophenyl)prop-2-enoyl]amino]-N-(3-methylbutyl)pentanamide
CID 66742501

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-5-[[amino(nitramido)methylidene]amino]-1-(hydroxyamino)-1-oxopentan-2-yl]-2-methylbenzamide?
The IUPAC name of N-[(2S)-5-[[amino(nitramido)methylidene]amino]-1-(hydroxyamino)-1-oxopentan-2-yl]-2-methylbenzamide (CID 45481687) is N-[(2S)-5-[[amino(nitramido)methylidene]amino]-1-(hydroxyamino)-1-oxopentan-2-yl]-2-methylbenzamide.
What is the SMILES notation for N-[(2S)-5-[[amino(nitramido)methylidene]amino]-1-(hydroxyamino)-1-oxopentan-2-yl]-2-methylbenzamide?
The canonical SMILES for N-[(2S)-5-[[amino(nitramido)methylidene]amino]-1-(hydroxyamino)-1-oxopentan-2-yl]-2-methylbenzamide is Cc1ccccc1C(=O)N[C@@H](CCC/N=C(\N)N[N+](=O)[O-])C(=O)NO.
What is the InChIKey of N-[(2S)-5-[[amino(nitramido)methylidene]amino]-1-(hydroxyamino)-1-oxopentan-2-yl]-2-methylbenzamide?
The InChIKey is PSBQUBXJKCPLEY-NSHDSACASA-N. The full InChI is InChI=1S/C14H20N6O5/c1-9-5-2-3-6-10(9)12(21)17-11(13(22)19-23)7-4-8-16-14(15)18-20(24)25/h2-3,5-6,11,23H,4,7-8H2,1H3,(H,17,21)(H,19,22)(H3,15,16,18)/t11-/m0/s1.
What are the key properties of N-[(2S)-5-[[amino(nitramido)methylidene]amino]-1-(hydroxyamino)-1-oxopentan-2-yl]-2-methylbenzamide?
N-[(2S)-5-[[amino(nitramido)methylidene]amino]-1-(hydroxyamino)-1-oxopentan-2-yl]-2-methylbenzamide has a molecular weight of 352.35 g/mol, XLogP of -0.52, 8 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-5-[[amino(nitramido)methylidene]amino]-1-(hydroxyamino)-1-oxopentan-2-yl]-2-methylbenzamide is sourced from PubChem (CID 45481687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).