bis(2-amino-5-(diaminomethylideneamino)pentanoic acid);2-amino-3-methylpentanoic acid;azane;4-hydroxy-2-(propylamino)butanoic acid

C25H59N11O9 — CID 174521822

IUPACbis(2-amino-5-(diaminomethylideneamino)pentanoic acid);2-amino-3-methylpentanoic acid;azane;4-hydroxy-2-(propylamino)butanoic acid
SMILESCCC(C)C(N)C(=O)O.CCCNC(CCO)C(=O)O.N.NC(N)=NCCCC(N)C(=O)O.NC(N)=NCCCC(N)C(=O)O
InChIInChI=1S/C7H15NO3.2C6H14N4O2.C6H13NO2.H3N/c1-2-4-8-6(3-5-9)7(10)11;2*7-4(5(11)12)2-1-3-10-6(8)9;1-3-4(2)5(7)6(8)9;/h6,8-9H,2-5H2,1H3,(H,10,11);2*4H,1-3,7H2,(H,11,12)(H4,8,9,10);4-5H,3,7H2,1-2H3,(H,8,9);1H3
InChIKeyQRJULBNYJRRVLS-UHFFFAOYSA-N
MW657.82 g/mol
LogP-2.67
Rot. Bonds19

About bis(2-amino-5-(diaminomethylideneamino)pentanoic acid);2-amino-3-methylpentanoic acid;azane;4-hydroxy-2-(propylamino)butanoic acid

bis(2-amino-5-(diaminomethylideneamino)pentanoic acid);2-amino-3-methylpentanoic acid;azane;4-hydroxy-2-(propylamino)butanoic acid (PubChem CID 174521822) has the molecular formula C25H59N11O9 and a molecular weight of 657.82 g/mol. Its IUPAC name is bis(2-amino-5-(diaminomethylideneamino)pentanoic acid);2-amino-3-methylpentanoic acid;azane;4-hydroxy-2-(propylamino)butanoic acid.

Molecular Properties

Compound Namebis(2-amino-5-(diaminomethylideneamino)pentanoic acid);2-amino-3-methylpentanoic acid;azane;4-hydroxy-2-(propylamino)butanoic acid
PubChem CID174521822
Molecular FormulaC25H59N11O9
Molecular Weight657.82 g/mol
Exact Mass657.45
IUPAC Namebis(2-amino-5-(diaminomethylideneamino)pentanoic acid);2-amino-3-methylpentanoic acid;azane;4-hydroxy-2-(propylamino)butanoic acid
SMILESCCC(C)C(N)C(=O)O.CCCNC(CCO)C(=O)O.N.NC(N)=NCCCC(N)C(=O)O.NC(N)=NCCCC(N)C(=O)O
InChIInChI=1S/C7H15NO3.2C6H14N4O2.C6H13NO2.H3N/c1-2-4-8-6(3-5-9)7(10)11;2*7-4(5(11)12)2-1-3-10-6(8)9;1-3-4(2)5(7)6(8)9;/h6,8-9H,2-5H2,1H3,(H,10,11);2*4H,1-3,7H2,(H,11,12)(H4,8,9,10);4-5H,3,7H2,1-2H3,(H,8,9);1H3
InChIKeyQRJULBNYJRRVLS-UHFFFAOYSA-N
XLogP-2.67
TPSA423.32 Ų
H-Bond Donors14
H-Bond Acceptors12
Rotatable Bonds19
Heavy Atoms45
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500657.82
LogP ≤ 5-2.67
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1012

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'}

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Related Compounds

(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(2S,3S)-2-amino-3-methylpentanoic acid;(2S)-2,6-diaminohexanoic acid
CID 21299844
(2R)-2-amino-6-(diaminomethylideneamino)hexanoic acid;2-aminohexanedioic acid;(2R,3R)-2-amino-3-methylpentanoic acid
CID 87962610
2-amino-5-(diaminomethylideneamino)pentanoic acid;2-aminopropanoic acid
CID 21226270
(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;2-propylguanidine
CID 87334568
2-amino-5-(diaminomethylideneamino)pentanoic acid;ethanol;hydrochloride
CID 174671345
(2R)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(2R)-2-aminohexanoic acid
CID 160879747
2-amino-5-(diaminomethylideneamino)pentanoic acid;ethane-1,2-diol
CID 155169115
(2S)-5-(diaminomethylideneamino)-2-(pentylamino)pentanoic acid
CID 87921702
(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;bis((2S)-2-amino-3-hydroxypropanoic acid)
CID 158065697
2-aminoacetic acid;2-amino-3-[[(2R)-2-amino-2-carboxyethyl]disulfanyl]propanoic acid;(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(2S)-2-amino-4-methylpentanoic acid;(2S,3S)-2-amino-3-methylpentanoic acid
CID 173287265
2-amino-5-(diaminomethylideneamino)pentanoic acid;azane;phosphane
CID 175416337
5-(diaminomethylideneamino)-2-(hexylamino)pentanoic acid
CID 19382481

Frequently Asked Questions

What is the IUPAC name of bis(2-amino-5-(diaminomethylideneamino)pentanoic acid);2-amino-3-methylpentanoic acid;azane;4-hydroxy-2-(propylamino)butanoic acid?
The IUPAC name of bis(2-amino-5-(diaminomethylideneamino)pentanoic acid);2-amino-3-methylpentanoic acid;azane;4-hydroxy-2-(propylamino)butanoic acid (CID 174521822) is bis(2-amino-5-(diaminomethylideneamino)pentanoic acid);2-amino-3-methylpentanoic acid;azane;4-hydroxy-2-(propylamino)butanoic acid.
What is the SMILES notation for bis(2-amino-5-(diaminomethylideneamino)pentanoic acid);2-amino-3-methylpentanoic acid;azane;4-hydroxy-2-(propylamino)butanoic acid?
The canonical SMILES for bis(2-amino-5-(diaminomethylideneamino)pentanoic acid);2-amino-3-methylpentanoic acid;azane;4-hydroxy-2-(propylamino)butanoic acid is CCC(C)C(N)C(=O)O.CCCNC(CCO)C(=O)O.N.NC(N)=NCCCC(N)C(=O)O.NC(N)=NCCCC(N)C(=O)O.
What is the InChIKey of bis(2-amino-5-(diaminomethylideneamino)pentanoic acid);2-amino-3-methylpentanoic acid;azane;4-hydroxy-2-(propylamino)butanoic acid?
The InChIKey is QRJULBNYJRRVLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15NO3.2C6H14N4O2.C6H13NO2.H3N/c1-2-4-8-6(3-5-9)7(10)11;2*7-4(5(11)12)2-1-3-10-6(8)9;1-3-4(2)5(7)6(8)9;/h6,8-9H,2-5H2,1H3,(H,10,11);2*4H,1-3,7H2,(H,11,12)(H4,8,9,10);4-5H,3,7H2,1-2H3,(H,8,9);1H3.
What are the key properties of bis(2-amino-5-(diaminomethylideneamino)pentanoic acid);2-amino-3-methylpentanoic acid;azane;4-hydroxy-2-(propylamino)butanoic acid?
bis(2-amino-5-(diaminomethylideneamino)pentanoic acid);2-amino-3-methylpentanoic acid;azane;4-hydroxy-2-(propylamino)butanoic acid has a molecular weight of 657.82 g/mol, XLogP of -2.67, 19 rotatable bonds, 14 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-amino-5-(diaminomethylideneamino)pentanoic acid);2-amino-3-methylpentanoic acid;azane;4-hydroxy-2-(propylamino)butanoic acid is sourced from PubChem (CID 174521822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).