(2S)-5-[[amino(nitramido)methylidene]amino]-2-[5-(dithiolan-3-yl)pentanoylamino]pentanoic acid

C14H25N5O5S2 — CID 18346210

IUPAC(2S)-5-[[amino(nitramido)methylidene]amino]-2-[5-(dithiolan-3-yl)pentanoylamino]pentanoic acid
SMILESN/C(=N\CCC[C@H](NC(=O)CCCCC1CCSS1)C(=O)O)N[N+](=O)[O-]
InChIInChI=1S/C14H25N5O5S2/c15-14(18-19(23)24)16-8-3-5-11(13(21)22)17-12(20)6-2-1-4-10-7-9-25-26-10/h10-11H,1-9H2,(H,17,20)(H,21,22)(H3,15,16,18)/t10?,11-/m0/s1
InChIKeyZDFDIAXFFBZFGN-DTIOYNMSSA-N
MW407.52 g/mol
LogP1.15
Rot. Bonds12

About (2S)-5-[[amino(nitramido)methylidene]amino]-2-[5-(dithiolan-3-yl)pentanoylamino]pentanoic acid

(2S)-5-[[amino(nitramido)methylidene]amino]-2-[5-(dithiolan-3-yl)pentanoylamino]pentanoic acid (PubChem CID 18346210) has the molecular formula C14H25N5O5S2 and a molecular weight of 407.52 g/mol. Its IUPAC name is (2S)-5-[[amino(nitramido)methylidene]amino]-2-[5-(dithiolan-3-yl)pentanoylamino]pentanoic acid.

Molecular Properties

Compound Name(2S)-5-[[amino(nitramido)methylidene]amino]-2-[5-(dithiolan-3-yl)pentanoylamino]pentanoic acid
PubChem CID18346210
Molecular FormulaC14H25N5O5S2
Molecular Weight407.52 g/mol
Exact Mass407.13
IUPAC Name(2S)-5-[[amino(nitramido)methylidene]amino]-2-[5-(dithiolan-3-yl)pentanoylamino]pentanoic acid
SMILESN/C(=N\CCC[C@H](NC(=O)CCCCC1CCSS1)C(=O)O)N[N+](=O)[O-]
InChIInChI=1S/C14H25N5O5S2/c15-14(18-19(23)24)16-8-3-5-11(13(21)22)17-12(20)6-2-1-4-10-7-9-25-26-10/h10-11H,1-9H2,(H,17,20)(H,21,22)(H3,15,16,18)/t10?,11-/m0/s1
InChIKeyZDFDIAXFFBZFGN-DTIOYNMSSA-N
XLogP1.15
TPSA159.95 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.52
LogP ≤ 51.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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)-7-amino-2-[5-[(3R)-dithiolan-3-yl]pentanoylamino]-7-iminoheptanoic acid;(2S)-4-(diaminomethylideneamino)-2-[5-[(3R)-dithiolan-3-yl]pentanoylamino]butanoic acid;(2S)-6-(diaminomethylideneamino)-2-[5-[(3R)-dithiolan-3-yl]pentanoylamino]hexanoic acid
CID 161210918
(2R)-2-[5-(dithiolan-3-yl)pentanoylamino]-4-methylsulfanylbutanoic acid
CID 101071287
(2S)-5-(diaminomethylideneamino)-2-[[(2R)-2-[5-[(3R)-dithiolan-3-yl]pentanoylamino]-3-phenylpropanoyl]amino]pentanamide
CID 11598661
2-[[(2S)-2-[5-(dithiolan-3-yl)pentanoylamino]propanoyl]amino]pentanedioic acid
CID 130277525
(2S)-5-[[amino(nitramido)methylidene]amino]-2-(methylamino)pentanoic acid;hydrochloride
CID 170844430
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
(2S)-2-[5-(dithiolan-3-yl)pentanoylamino]-3-(1H-imidazol-5-yl)propanoic acid
CID 18396850
2-[5-(dithiolan-3-yl)pentanoylamino]-3-methoxy-3-oxopropane-1-thiolate;iridium
CID 156715170
4-[5-(dithiolan-3-yl)pentanoylamino]-7-methyl-5,8-dioxononanoic acid
CID 76762473
N-[(2S)-6-[[amino(nitramido)methylidene]amino]-1-(dodecylamino)-1-oxohexan-2-yl]octadecanamide
CID 135364254
6-[5-[(3R)-dithiolan-3-yl]pentanoylamino]-2-[(4-methoxy-4-oxobut-2-enoyl)amino]hexanoic acid
CID 123793727

Frequently Asked Questions

What is the IUPAC name of (2S)-5-[[amino(nitramido)methylidene]amino]-2-[5-(dithiolan-3-yl)pentanoylamino]pentanoic acid?
The IUPAC name of (2S)-5-[[amino(nitramido)methylidene]amino]-2-[5-(dithiolan-3-yl)pentanoylamino]pentanoic acid (CID 18346210) is (2S)-5-[[amino(nitramido)methylidene]amino]-2-[5-(dithiolan-3-yl)pentanoylamino]pentanoic acid.
What is the SMILES notation for (2S)-5-[[amino(nitramido)methylidene]amino]-2-[5-(dithiolan-3-yl)pentanoylamino]pentanoic acid?
The canonical SMILES for (2S)-5-[[amino(nitramido)methylidene]amino]-2-[5-(dithiolan-3-yl)pentanoylamino]pentanoic acid is N/C(=N\CCC[C@H](NC(=O)CCCCC1CCSS1)C(=O)O)N[N+](=O)[O-].
What is the InChIKey of (2S)-5-[[amino(nitramido)methylidene]amino]-2-[5-(dithiolan-3-yl)pentanoylamino]pentanoic acid?
The InChIKey is ZDFDIAXFFBZFGN-DTIOYNMSSA-N. The full InChI is InChI=1S/C14H25N5O5S2/c15-14(18-19(23)24)16-8-3-5-11(13(21)22)17-12(20)6-2-1-4-10-7-9-25-26-10/h10-11H,1-9H2,(H,17,20)(H,21,22)(H3,15,16,18)/t10?,11-/m0/s1.
What are the key properties of (2S)-5-[[amino(nitramido)methylidene]amino]-2-[5-(dithiolan-3-yl)pentanoylamino]pentanoic acid?
(2S)-5-[[amino(nitramido)methylidene]amino]-2-[5-(dithiolan-3-yl)pentanoylamino]pentanoic acid has a molecular weight of 407.52 g/mol, XLogP of 1.15, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-[[amino(nitramido)methylidene]amino]-2-[5-(dithiolan-3-yl)pentanoylamino]pentanoic acid is sourced from PubChem (CID 18346210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).