5-[(N'-nitrocarbamimidoyl)amino]-2-[[4-(5-sulfanylidenedithiol-3-yl)phenoxy]carbonylamino]pentanoic acid

C16H17N5O6S3 — CID 173055406

IUPAC5-[(N'-nitrocarbamimidoyl)amino]-2-[[4-(5-sulfanylidenedithiol-3-yl)phenoxy]carbonylamino]pentanoic acid
SMILESNC(=N[N+](=O)[O-])NCCCC(NC(=O)Oc1ccc(-c2cc(=S)ss2)cc1)C(=O)O
InChIInChI=1S/C16H17N5O6S3/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/h3-6,8,11H,1-2,7H2,(H,19,24)(H,22,23)(H3,17,18,20)
InChIKeyHZZGKGCMVZXPQX-UHFFFAOYSA-N
MW471.54 g/mol
LogP2.62
Rot. Bonds9

About 5-[(N'-nitrocarbamimidoyl)amino]-2-[[4-(5-sulfanylidenedithiol-3-yl)phenoxy]carbonylamino]pentanoic acid

5-[(N'-nitrocarbamimidoyl)amino]-2-[[4-(5-sulfanylidenedithiol-3-yl)phenoxy]carbonylamino]pentanoic acid (PubChem CID 173055406) has the molecular formula C16H17N5O6S3 and a molecular weight of 471.54 g/mol. Its IUPAC name is 5-[(N'-nitrocarbamimidoyl)amino]-2-[[4-(5-sulfanylidenedithiol-3-yl)phenoxy]carbonylamino]pentanoic acid.

Molecular Properties

Compound Name5-[(N'-nitrocarbamimidoyl)amino]-2-[[4-(5-sulfanylidenedithiol-3-yl)phenoxy]carbonylamino]pentanoic acid
PubChem CID173055406
Molecular FormulaC16H17N5O6S3
Molecular Weight471.54 g/mol
Exact Mass471.03
IUPAC Name5-[(N'-nitrocarbamimidoyl)amino]-2-[[4-(5-sulfanylidenedithiol-3-yl)phenoxy]carbonylamino]pentanoic acid
SMILESNC(=N[N+](=O)[O-])NCCCC(NC(=O)Oc1ccc(-c2cc(=S)ss2)cc1)C(=O)O
InChIInChI=1S/C16H17N5O6S3/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/h3-6,8,11H,1-2,7H2,(H,19,24)(H,22,23)(H3,17,18,20)
InChIKeyHZZGKGCMVZXPQX-UHFFFAOYSA-N
XLogP2.62
TPSA169.18 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.54
LogP ≤ 52.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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'}

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Related Compounds

2-amino-5-[[(E)-C-methyl-N-nitrocarbonimidoyl]amino]pentanoic acid;2-[(2-amino-3-sulfanylpropanoyl)amino]-5-[[(E)-C-methyl-N-nitrocarbonimidoyl]amino]pentanoic acid;2-[(4-carbamothioylphenoxy)carbonylamino]-5-[(N'-methylcarbamimidoyl)amino]pentanoic acid;(4-carbamothioylphenyl) formate;5-[(N'-methylcarbamimidoyl)amino]-2-[[4-(5-sulfanylidenedithiol-3-yl)phenoxy]carbonylamino]pentanoic acid
CID 172932368
2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[(N'-nitrocarbamimidoyl)amino]pentanoic acid
CID 170920576
(2S)-2-amino-5-[[(Z)-N'-nitrocarbamimidoyl]amino]pentanoic acid
CID 135409365
5-[[amino(nitramido)methylidene]amino]-2-[[4-(5-sulfanylidenedithiolan-3-yl)phenoxy]carbonylamino]pentanoic acid
CID 23654422
(2S)-5-[(N'-nitrocarbamimidoyl)amino]-2-[[(2R)-3-phenyl-2-(2-phenylethylsulfonylamino)propanoyl]amino]pentanoic acid
CID 173193466
methyl (2S)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-5-[[(E)-N'-nitrocarbamimidoyl]amino]pentanoate
CID 135996673
(2S)-5-(diaminomethylideneamino)-2-(phenoxycarbonylamino)pentanoic acid
CID 146472259
(2R)-5-amino-2-(phenoxycarbonylamino)pentanoic acid
CID 57295960
methyl (2S)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]-5-[[(Z)-N'-nitrocarbamimidoyl]amino]pentanoate
CID 135915677
(2S)-2-[(2,2-diphenylacetyl)amino]-N-[(3-hydroxyphenyl)methyl]-5-[(N'-nitrocarbamimidoyl)amino]pentanamide
CID 139693006
tert-butyl N-[(2S)-1-[methoxy(methyl)amino]-5-[[(E)-N'-nitrocarbamimidoyl]amino]-1-oxopentan-2-yl]carbamate
CID 135494338
tert-butyl N-[(2R)-1-[[(2S)-1-(methylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]-5-[(N'-nitrocarbamimidoyl)amino]-1-oxopentan-2-yl]carbamate
CID 173193455

Frequently Asked Questions

What is the IUPAC name of 5-[(N'-nitrocarbamimidoyl)amino]-2-[[4-(5-sulfanylidenedithiol-3-yl)phenoxy]carbonylamino]pentanoic acid?
The IUPAC name of 5-[(N'-nitrocarbamimidoyl)amino]-2-[[4-(5-sulfanylidenedithiol-3-yl)phenoxy]carbonylamino]pentanoic acid (CID 173055406) is 5-[(N'-nitrocarbamimidoyl)amino]-2-[[4-(5-sulfanylidenedithiol-3-yl)phenoxy]carbonylamino]pentanoic acid.
What is the SMILES notation for 5-[(N'-nitrocarbamimidoyl)amino]-2-[[4-(5-sulfanylidenedithiol-3-yl)phenoxy]carbonylamino]pentanoic acid?
The canonical SMILES for 5-[(N'-nitrocarbamimidoyl)amino]-2-[[4-(5-sulfanylidenedithiol-3-yl)phenoxy]carbonylamino]pentanoic acid is NC(=N[N+](=O)[O-])NCCCC(NC(=O)Oc1ccc(-c2cc(=S)ss2)cc1)C(=O)O.
What is the InChIKey of 5-[(N'-nitrocarbamimidoyl)amino]-2-[[4-(5-sulfanylidenedithiol-3-yl)phenoxy]carbonylamino]pentanoic acid?
The InChIKey is HZZGKGCMVZXPQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N5O6S3/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/h3-6,8,11H,1-2,7H2,(H,19,24)(H,22,23)(H3,17,18,20).
What are the key properties of 5-[(N'-nitrocarbamimidoyl)amino]-2-[[4-(5-sulfanylidenedithiol-3-yl)phenoxy]carbonylamino]pentanoic acid?
5-[(N'-nitrocarbamimidoyl)amino]-2-[[4-(5-sulfanylidenedithiol-3-yl)phenoxy]carbonylamino]pentanoic acid has a molecular weight of 471.54 g/mol, XLogP of 2.62, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(N'-nitrocarbamimidoyl)amino]-2-[[4-(5-sulfanylidenedithiol-3-yl)phenoxy]carbonylamino]pentanoic acid is sourced from PubChem (CID 173055406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).