4,8-diamino-2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]-methylamino]-3-oxooctanoic acid

C15H26N6O4 — CID 126634424

IUPAC4,8-diamino-2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]-methylamino]-3-oxooctanoic acid
SMILESCN(C(=O)C(N)Cc1cnc[nH]1)C(C(=O)O)C(=O)C(N)CCCCN
InChIInChI=1S/C15H26N6O4/c1-21(14(23)11(18)6-9-7-19-8-20-9)12(15(24)25)13(22)10(17)4-2-3-5-16/h7-8,10-12H,2-6,16-18H2,1H3,(H,19,20)(H,24,25)
InChIKeyRAEUWNQDFHXIEW-UHFFFAOYSA-N
MW354.41 g/mol
LogP-1.78
Rot. Bonds11

About 4,8-diamino-2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]-methylamino]-3-oxooctanoic acid

4,8-diamino-2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]-methylamino]-3-oxooctanoic acid (PubChem CID 126634424) has the molecular formula C15H26N6O4 and a molecular weight of 354.41 g/mol. Its IUPAC name is 4,8-diamino-2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]-methylamino]-3-oxooctanoic acid.

Molecular Properties

Compound Name4,8-diamino-2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]-methylamino]-3-oxooctanoic acid
PubChem CID126634424
Molecular FormulaC15H26N6O4
Molecular Weight354.41 g/mol
Exact Mass354.20
IUPAC Name4,8-diamino-2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]-methylamino]-3-oxooctanoic acid
SMILESCN(C(=O)C(N)Cc1cnc[nH]1)C(C(=O)O)C(=O)C(N)CCCCN
InChIInChI=1S/C15H26N6O4/c1-21(14(23)11(18)6-9-7-19-8-20-9)12(15(24)25)13(22)10(17)4-2-3-5-16/h7-8,10-12H,2-6,16-18H2,1H3,(H,19,20)(H,24,25)
InChIKeyRAEUWNQDFHXIEW-UHFFFAOYSA-N
XLogP-1.78
TPSA181.42 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 5-1.78
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 4,8-diamino-2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]-methylamino]-3-oxooctanoic acid with MolForge

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Related Compounds

(2S,5S)-2,5,9-triamino-1-(1H-imidazol-5-yl)nonane-3,4-dione
CID 57187110
(2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;(2R)-2-amino-3-sulfanylpropanoic acid;(2S)-2,6-diaminohexanoic acid
CID 87858310
(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 14208660
2-[2-[2-(2,6-diaminohexanoylamino)propanoylamino]propanoylamino]-3-(1H-imidazol-5-yl)propanoic acid
CID 18302334
4-[[3-carboxy-1-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-1-oxopropan-2-yl]amino]-3-(2,6-diaminohexanoylamino)-4-oxobutanoic acid
CID 18303570
(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 175984495
(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-carboxypropanoyl]amino]hexanoic acid
CID 145455788
2-[[2-[[6-amino-2-(2,6-diaminohexanoylamino)hexanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxybutanoic acid
CID 18306832
(2S)-2-amino-3-((2,4-13C2)1H-imidazol-5-yl)(113C)propanoic acid
CID 102176482
6-amino-2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-sulfanylpropanoyl]amino]hexanoic acid
CID 18221305
2-[[2-(2,6-diaminohexanoylamino)-3-sulfanylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 18222406
2-[[2-[[2-(2,6-diaminohexanoylamino)-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 18306473

Frequently Asked Questions

What is the IUPAC name of 4,8-diamino-2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]-methylamino]-3-oxooctanoic acid?
The IUPAC name of 4,8-diamino-2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]-methylamino]-3-oxooctanoic acid (CID 126634424) is 4,8-diamino-2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]-methylamino]-3-oxooctanoic acid.
What is the SMILES notation for 4,8-diamino-2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]-methylamino]-3-oxooctanoic acid?
The canonical SMILES for 4,8-diamino-2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]-methylamino]-3-oxooctanoic acid is CN(C(=O)C(N)Cc1cnc[nH]1)C(C(=O)O)C(=O)C(N)CCCCN.
What is the InChIKey of 4,8-diamino-2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]-methylamino]-3-oxooctanoic acid?
The InChIKey is RAEUWNQDFHXIEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N6O4/c1-21(14(23)11(18)6-9-7-19-8-20-9)12(15(24)25)13(22)10(17)4-2-3-5-16/h7-8,10-12H,2-6,16-18H2,1H3,(H,19,20)(H,24,25).
What are the key properties of 4,8-diamino-2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]-methylamino]-3-oxooctanoic acid?
4,8-diamino-2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]-methylamino]-3-oxooctanoic acid has a molecular weight of 354.41 g/mol, XLogP of -1.78, 11 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4,8-diamino-2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]-methylamino]-3-oxooctanoic acid is sourced from PubChem (CID 126634424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).