N-[(2S)-5-[[amino(nitramido)methylidene]amino]-1-(hydroxyamino)-1-oxopentan-2-yl]-4-nitrobenzamide

C13H17N7O7 — CID 45481981

IUPACN-[(2S)-5-[[amino(nitramido)methylidene]amino]-1-(hydroxyamino)-1-oxopentan-2-yl]-4-nitrobenzamide
SMILESN/C(=N\CCC[C@H](NC(=O)c1ccc([N+](=O)[O-])cc1)C(=O)NO)N[N+](=O)[O-]
InChIInChI=1S/C13H17N7O7/c14-13(17-20(26)27)15-7-1-2-10(12(22)18-23)16-11(21)8-3-5-9(6-4-8)19(24)25/h3-6,10,23H,1-2,7H2,(H,16,21)(H,18,22)(H3,14,15,17)/t10-/m0/s1
InChIKeyRPBMUZJLIZEHEZ-JTQLQIEISA-N
MW383.32 g/mol
LogP-0.93
Rot. Bonds9

About N-[(2S)-5-[[amino(nitramido)methylidene]amino]-1-(hydroxyamino)-1-oxopentan-2-yl]-4-nitrobenzamide

N-[(2S)-5-[[amino(nitramido)methylidene]amino]-1-(hydroxyamino)-1-oxopentan-2-yl]-4-nitrobenzamide (PubChem CID 45481981) has the molecular formula C13H17N7O7 and a molecular weight of 383.32 g/mol. Its IUPAC name is N-[(2S)-5-[[amino(nitramido)methylidene]amino]-1-(hydroxyamino)-1-oxopentan-2-yl]-4-nitrobenzamide.

Molecular Properties

Compound NameN-[(2S)-5-[[amino(nitramido)methylidene]amino]-1-(hydroxyamino)-1-oxopentan-2-yl]-4-nitrobenzamide
PubChem CID45481981
Molecular FormulaC13H17N7O7
Molecular Weight383.32 g/mol
Exact Mass383.12
IUPAC NameN-[(2S)-5-[[amino(nitramido)methylidene]amino]-1-(hydroxyamino)-1-oxopentan-2-yl]-4-nitrobenzamide
SMILESN/C(=N\CCC[C@H](NC(=O)c1ccc([N+](=O)[O-])cc1)C(=O)NO)N[N+](=O)[O-]
InChIInChI=1S/C13H17N7O7/c14-13(17-20(26)27)15-7-1-2-10(12(22)18-23)16-11(21)8-3-5-9(6-4-8)19(24)25/h3-6,10,23H,1-2,7H2,(H,16,21)(H,18,22)(H3,14,15,17)/t10-/m0/s1
InChIKeyRPBMUZJLIZEHEZ-JTQLQIEISA-N
XLogP-0.93
TPSA215.12 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.32
LogP ≤ 5-0.93
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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]-2-methylbenzamide
CID 45481687
2-[[(2S)-2-[[(2S)-5-[[amino(nitramido)methylidene]amino]-2-benzamidopentanoyl]amino]-4-methylpentanoyl]amino]acetic acid
CID 11409285
CID 90887625
CID 90887625
(2S)-2-benzamido-5-(diaminomethylideneamino)pentanoic acid;4-nitroaniline
CID 66595285
(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
N-[[amino(nitramido)methylidene]amino]-4-nitrobenzamide
CID 74219905
(2S)-5-[[amino(nitramido)methylidene]amino]-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]-N-hydroxypentanamide
CID 46230340
N-[(2S)-5-[[amino(nitramido)methylidene]amino]-1-[[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]-1-oxopentan-2-yl]-4-bromobenzamide
CID 66742145
(2R)-2-acetamido-5-(diaminomethylideneamino)-N-(4-nitrophenyl)pentanamide
CID 129360490
N-[(2S)-5-[[amino(nitramido)methylidene]amino]-1-[[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]-1-oxopentan-2-yl]-4-tert-butylbenzamide
CID 67047880
(2S)-5-[[amino(nitramido)methylidene]amino]-2-[[2-(4-bromophenyl)acetyl]amino]-N-(3-methylbutyl)pentanamide
CID 66741205
(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]-4-nitrobenzamide?
The IUPAC name of N-[(2S)-5-[[amino(nitramido)methylidene]amino]-1-(hydroxyamino)-1-oxopentan-2-yl]-4-nitrobenzamide (CID 45481981) is N-[(2S)-5-[[amino(nitramido)methylidene]amino]-1-(hydroxyamino)-1-oxopentan-2-yl]-4-nitrobenzamide.
What is the SMILES notation for N-[(2S)-5-[[amino(nitramido)methylidene]amino]-1-(hydroxyamino)-1-oxopentan-2-yl]-4-nitrobenzamide?
The canonical SMILES for N-[(2S)-5-[[amino(nitramido)methylidene]amino]-1-(hydroxyamino)-1-oxopentan-2-yl]-4-nitrobenzamide is N/C(=N\CCC[C@H](NC(=O)c1ccc([N+](=O)[O-])cc1)C(=O)NO)N[N+](=O)[O-].
What is the InChIKey of N-[(2S)-5-[[amino(nitramido)methylidene]amino]-1-(hydroxyamino)-1-oxopentan-2-yl]-4-nitrobenzamide?
The InChIKey is RPBMUZJLIZEHEZ-JTQLQIEISA-N. The full InChI is InChI=1S/C13H17N7O7/c14-13(17-20(26)27)15-7-1-2-10(12(22)18-23)16-11(21)8-3-5-9(6-4-8)19(24)25/h3-6,10,23H,1-2,7H2,(H,16,21)(H,18,22)(H3,14,15,17)/t10-/m0/s1.
What are the key properties of N-[(2S)-5-[[amino(nitramido)methylidene]amino]-1-(hydroxyamino)-1-oxopentan-2-yl]-4-nitrobenzamide?
N-[(2S)-5-[[amino(nitramido)methylidene]amino]-1-(hydroxyamino)-1-oxopentan-2-yl]-4-nitrobenzamide has a molecular weight of 383.32 g/mol, XLogP of -0.93, 9 rotatable bonds, 5 hydrogen bond donors, and 8 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]-4-nitrobenzamide is sourced from PubChem (CID 45481981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).