methyl 5-[[amino(nitramido)methylidene]amino]-2-[[2-(1-aminopentyl)-1,3-oxazole-4-carbonyl]amino]pentanoate

C16H27N7O6 — CID 3541780

IUPACmethyl 5-[[amino(nitramido)methylidene]amino]-2-[[2-(1-aminopentyl)-1,3-oxazole-4-carbonyl]amino]pentanoate
SMILESCCCCC(N)c1nc(C(=O)NC(CCC/N=C(\N)N[N+](=O)[O-])C(=O)OC)co1
InChIInChI=1S/C16H27N7O6/c1-3-4-6-10(17)14-21-12(9-29-14)13(24)20-11(15(25)28-2)7-5-8-19-16(18)22-23(26)27/h9-11H,3-8,17H2,1-2H3,(H,20,24)(H3,18,19,22)
InChIKeyNNIDVFLCVSAJIZ-UHFFFAOYSA-N
MW413.44 g/mol
LogP0.01
Rot. Bonds12

About methyl 5-[[amino(nitramido)methylidene]amino]-2-[[2-(1-aminopentyl)-1,3-oxazole-4-carbonyl]amino]pentanoate

methyl 5-[[amino(nitramido)methylidene]amino]-2-[[2-(1-aminopentyl)-1,3-oxazole-4-carbonyl]amino]pentanoate (PubChem CID 3541780) has the molecular formula C16H27N7O6 and a molecular weight of 413.44 g/mol. Its IUPAC name is methyl 5-[[amino(nitramido)methylidene]amino]-2-[[2-(1-aminopentyl)-1,3-oxazole-4-carbonyl]amino]pentanoate.

Molecular Properties

Compound Namemethyl 5-[[amino(nitramido)methylidene]amino]-2-[[2-(1-aminopentyl)-1,3-oxazole-4-carbonyl]amino]pentanoate
PubChem CID3541780
Molecular FormulaC16H27N7O6
Molecular Weight413.44 g/mol
Exact Mass413.20
IUPAC Namemethyl 5-[[amino(nitramido)methylidene]amino]-2-[[2-(1-aminopentyl)-1,3-oxazole-4-carbonyl]amino]pentanoate
SMILESCCCCC(N)c1nc(C(=O)NC(CCC/N=C(\N)N[N+](=O)[O-])C(=O)OC)co1
InChIInChI=1S/C16H27N7O6/c1-3-4-6-10(17)14-21-12(9-29-14)13(24)20-11(15(25)28-2)7-5-8-19-16(18)22-23(26)27/h9-11H,3-8,17H2,1-2H3,(H,20,24)(H3,18,19,22)
InChIKeyNNIDVFLCVSAJIZ-UHFFFAOYSA-N
XLogP0.01
TPSA201.00 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.44
LogP ≤ 50.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'N-nitroso', 'substructure': 'N/A'}

Analyze methyl 5-[[amino(nitramido)methylidene]amino]-2-[[2-(1-aminopentyl)-1,3-oxazole-4-carbonyl]amino]pentanoate with MolForge

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Related Compounds

diethyl 2-[[2-(1-aminopentyl)-1,3-oxazole-4-carbonyl]amino]pentanedioate
CID 3692953
methyl 2-[[2-(1-aminobutyl)-1,3-oxazole-4-carbonyl]amino]-3-phenylpropanoate
CID 3541503
2-(1-aminopentyl)-N-(4-methoxyphenyl)-1,3-oxazole-4-carboxamide
CID 3859480
tert-butyl N-[(1S)-1-[4-[4-[[amino(nitramido)methylidene]amino]butylcarbamoyl]-1,3-oxazol-2-yl]-3-methylbutyl]carbamate
CID 138747742
methyl (2S)-5-[[amino(nitramido)methylidene]amino]-2-[[4-[(2E)-2,6-dimethylhepta-2,5-dienoxy]-3-methoxybenzoyl]amino]pentanoate
CID 71614099
2-(1-aminopentyl)-N-[2-(4-methoxyphenyl)-2-oxoethyl]-1,3-oxazole-4-carboxamide
CID 3692940
methyl (2S)-2-[[(2R)-2-amino-5-[[amino(nitramido)methylidene]amino]pentanoyl]amino]-3-phenylpropanoate
CID 10523811
N-[5-[[amino(nitramido)methylidene]amino]-1-(octylamino)-1-oxopentan-2-yl]octadecanamide
CID 135364205
N-[5-[[amino(nitramido)methylidene]amino]-1-(dodecylamino)-1-oxopentan-2-yl]hexadecanamide
CID 135364184
N-[(2S)-5-[[amino(nitramido)methylidene]amino]-1-(3-methylbutylamino)-1-oxopentan-2-yl]pyrazine-2-carboxamide
CID 66741774
2-(1-aminopentyl)-N-(2-phenoxyethyl)-1,3-oxazole-4-carboxamide
CID 3731660
5-[[amino(nitramido)methylidene]amino]-N-dodecyl-2-(hexadecylcarbamoylamino)pentanamide
CID 135364236

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[amino(nitramido)methylidene]amino]-2-[[2-(1-aminopentyl)-1,3-oxazole-4-carbonyl]amino]pentanoate?
The IUPAC name of methyl 5-[[amino(nitramido)methylidene]amino]-2-[[2-(1-aminopentyl)-1,3-oxazole-4-carbonyl]amino]pentanoate (CID 3541780) is methyl 5-[[amino(nitramido)methylidene]amino]-2-[[2-(1-aminopentyl)-1,3-oxazole-4-carbonyl]amino]pentanoate.
What is the SMILES notation for methyl 5-[[amino(nitramido)methylidene]amino]-2-[[2-(1-aminopentyl)-1,3-oxazole-4-carbonyl]amino]pentanoate?
The canonical SMILES for methyl 5-[[amino(nitramido)methylidene]amino]-2-[[2-(1-aminopentyl)-1,3-oxazole-4-carbonyl]amino]pentanoate is CCCCC(N)c1nc(C(=O)NC(CCC/N=C(\N)N[N+](=O)[O-])C(=O)OC)co1.
What is the InChIKey of methyl 5-[[amino(nitramido)methylidene]amino]-2-[[2-(1-aminopentyl)-1,3-oxazole-4-carbonyl]amino]pentanoate?
The InChIKey is NNIDVFLCVSAJIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N7O6/c1-3-4-6-10(17)14-21-12(9-29-14)13(24)20-11(15(25)28-2)7-5-8-19-16(18)22-23(26)27/h9-11H,3-8,17H2,1-2H3,(H,20,24)(H3,18,19,22).
What are the key properties of methyl 5-[[amino(nitramido)methylidene]amino]-2-[[2-(1-aminopentyl)-1,3-oxazole-4-carbonyl]amino]pentanoate?
methyl 5-[[amino(nitramido)methylidene]amino]-2-[[2-(1-aminopentyl)-1,3-oxazole-4-carbonyl]amino]pentanoate has a molecular weight of 413.44 g/mol, XLogP of 0.01, 12 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[amino(nitramido)methylidene]amino]-2-[[2-(1-aminopentyl)-1,3-oxazole-4-carbonyl]amino]pentanoate is sourced from PubChem (CID 3541780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).