5-[[amino(nitramido)methylidene]amino]-2-[[4-(5-sulfanylidenedithiolan-3-yl)phenoxy]carbonylamino]pentanoic acid

C16H19N5O6S3 — CID 23654422

IUPAC5-[[amino(nitramido)methylidene]amino]-2-[[4-(5-sulfanylidenedithiolan-3-yl)phenoxy]carbonylamino]pentanoic acid
SMILESN/C(=N\CCCC(NC(=O)Oc1ccc(C2CC(=S)SS2)cc1)C(=O)O)N[N+](=O)[O-]
InChIInChI=1S/C16H19N5O6S3/c17-15(20-21(25)26)18-7-1-2-11(14(22)23)19-16(24)27-10-5-3-9(4-6-10)12-8-13(28)30-29-12/h3-6,11-12H,1-2,7-8H2,(H,19,24)(H,22,23)(H3,17,18,20)
InChIKeyCZTGOGSRONZJNR-UHFFFAOYSA-N
MW473.56 g/mol
LogP2.26
Rot. Bonds9

About 5-[[amino(nitramido)methylidene]amino]-2-[[4-(5-sulfanylidenedithiolan-3-yl)phenoxy]carbonylamino]pentanoic acid

5-[[amino(nitramido)methylidene]amino]-2-[[4-(5-sulfanylidenedithiolan-3-yl)phenoxy]carbonylamino]pentanoic acid (PubChem CID 23654422) has the molecular formula C16H19N5O6S3 and a molecular weight of 473.56 g/mol. Its IUPAC name is 5-[[amino(nitramido)methylidene]amino]-2-[[4-(5-sulfanylidenedithiolan-3-yl)phenoxy]carbonylamino]pentanoic acid.

Molecular Properties

Compound Name5-[[amino(nitramido)methylidene]amino]-2-[[4-(5-sulfanylidenedithiolan-3-yl)phenoxy]carbonylamino]pentanoic acid
PubChem CID23654422
Molecular FormulaC16H19N5O6S3
Molecular Weight473.56 g/mol
Exact Mass473.05
IUPAC Name5-[[amino(nitramido)methylidene]amino]-2-[[4-(5-sulfanylidenedithiolan-3-yl)phenoxy]carbonylamino]pentanoic acid
SMILESN/C(=N\CCCC(NC(=O)Oc1ccc(C2CC(=S)SS2)cc1)C(=O)O)N[N+](=O)[O-]
InChIInChI=1S/C16H19N5O6S3/c17-15(20-21(25)26)18-7-1-2-11(14(22)23)19-16(24)27-10-5-3-9(4-6-10)12-8-13(28)30-29-12/h3-6,11-12H,1-2,7-8H2,(H,19,24)(H,22,23)(H3,17,18,20)
InChIKeyCZTGOGSRONZJNR-UHFFFAOYSA-N
XLogP2.26
TPSA169.18 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.56
LogP ≤ 52.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

(2S)-5-(diaminomethylideneamino)-2-(phenoxycarbonylamino)pentanoic acid
CID 146472259
5-[[amino(nitramido)methylidene]amino]-2-[[3-phenyl-2-[[3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]pentanoic acid
CID 155886270
(2R)-5-[[amino(nitramido)methylidene]amino]-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]pentanoic acid
CID 10528199
(2S)-5-[[amino(nitramido)methylidene]amino]-2-(methylamino)pentanoic acid;hydrochloride
CID 170844430
tert-butyl (2S)-5-[[amino(nitramido)methylidene]amino]-2-(phenylmethoxycarbonylamino)pentanoate
CID 169435301
tert-butyl N-[5-[[amino(nitramido)methylidene]amino]-1-(benzylamino)-1-oxopentan-2-yl]carbamate
CID 10811418
CID 162466097
CID 162466097
5-[(N'-nitrocarbamimidoyl)amino]-2-[[4-(5-sulfanylidenedithiol-3-yl)phenoxy]carbonylamino]pentanoic acid
CID 173055406
(2S)-5-[[amino(nitramido)methylidene]amino]-2-[5-(dithiolan-3-yl)pentanoylamino]pentanoic acid
CID 18346210
methyl (2S)-2-[[(2R)-5-[[amino(nitramido)methylidene]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-phenylpropanoate
CID 10696087
(2S)-5-(diaminomethylideneamino)-2-[(4-nitrophenyl)methoxycarbonylamino]pentanoic acid
CID 15157519
(2S)-5-[[amino(nitramido)methylidene]amino]-2-[(4-hydroxy-3-methoxyphenyl)methylamino]pentanoic acid
CID 90788325

Frequently Asked Questions

What is the IUPAC name of 5-[[amino(nitramido)methylidene]amino]-2-[[4-(5-sulfanylidenedithiolan-3-yl)phenoxy]carbonylamino]pentanoic acid?
The IUPAC name of 5-[[amino(nitramido)methylidene]amino]-2-[[4-(5-sulfanylidenedithiolan-3-yl)phenoxy]carbonylamino]pentanoic acid (CID 23654422) is 5-[[amino(nitramido)methylidene]amino]-2-[[4-(5-sulfanylidenedithiolan-3-yl)phenoxy]carbonylamino]pentanoic acid.
What is the SMILES notation for 5-[[amino(nitramido)methylidene]amino]-2-[[4-(5-sulfanylidenedithiolan-3-yl)phenoxy]carbonylamino]pentanoic acid?
The canonical SMILES for 5-[[amino(nitramido)methylidene]amino]-2-[[4-(5-sulfanylidenedithiolan-3-yl)phenoxy]carbonylamino]pentanoic acid is N/C(=N\CCCC(NC(=O)Oc1ccc(C2CC(=S)SS2)cc1)C(=O)O)N[N+](=O)[O-].
What is the InChIKey of 5-[[amino(nitramido)methylidene]amino]-2-[[4-(5-sulfanylidenedithiolan-3-yl)phenoxy]carbonylamino]pentanoic acid?
The InChIKey is CZTGOGSRONZJNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N5O6S3/c17-15(20-21(25)26)18-7-1-2-11(14(22)23)19-16(24)27-10-5-3-9(4-6-10)12-8-13(28)30-29-12/h3-6,11-12H,1-2,7-8H2,(H,19,24)(H,22,23)(H3,17,18,20).
What are the key properties of 5-[[amino(nitramido)methylidene]amino]-2-[[4-(5-sulfanylidenedithiolan-3-yl)phenoxy]carbonylamino]pentanoic acid?
5-[[amino(nitramido)methylidene]amino]-2-[[4-(5-sulfanylidenedithiolan-3-yl)phenoxy]carbonylamino]pentanoic acid has a molecular weight of 473.56 g/mol, XLogP of 2.26, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[amino(nitramido)methylidene]amino]-2-[[4-(5-sulfanylidenedithiolan-3-yl)phenoxy]carbonylamino]pentanoic acid is sourced from PubChem (CID 23654422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).