5-[3-[[3-amino-2-(methylamino)propanoyl]amino]propylamino]-4-(methylamino)-5-oxopentanoic acid

C13H27N5O4 — CID 123412371

IUPAC5-[3-[[3-amino-2-(methylamino)propanoyl]amino]propylamino]-4-(methylamino)-5-oxopentanoic acid
SMILESCNC(CN)C(=O)NCCCNC(=O)C(CCC(=O)O)NC
InChIInChI=1S/C13H27N5O4/c1-15-9(4-5-11(19)20)12(21)17-6-3-7-18-13(22)10(8-14)16-2/h9-10,15-16H,3-8,14H2,1-2H3,(H,17,21)(H,18,22)(H,19,20)
InChIKeyZAQBWXAKVYAFIN-UHFFFAOYSA-N
MW317.39 g/mol
LogP-2.39
Rot. Bonds12

About 5-[3-[[3-amino-2-(methylamino)propanoyl]amino]propylamino]-4-(methylamino)-5-oxopentanoic acid

5-[3-[[3-amino-2-(methylamino)propanoyl]amino]propylamino]-4-(methylamino)-5-oxopentanoic acid (PubChem CID 123412371) has the molecular formula C13H27N5O4 and a molecular weight of 317.39 g/mol. Its IUPAC name is 5-[3-[[3-amino-2-(methylamino)propanoyl]amino]propylamino]-4-(methylamino)-5-oxopentanoic acid.

Molecular Properties

Compound Name5-[3-[[3-amino-2-(methylamino)propanoyl]amino]propylamino]-4-(methylamino)-5-oxopentanoic acid
PubChem CID123412371
Molecular FormulaC13H27N5O4
Molecular Weight317.39 g/mol
Exact Mass317.21
IUPAC Name5-[3-[[3-amino-2-(methylamino)propanoyl]amino]propylamino]-4-(methylamino)-5-oxopentanoic acid
SMILESCNC(CN)C(=O)NCCCNC(=O)C(CCC(=O)O)NC
InChIInChI=1S/C13H27N5O4/c1-15-9(4-5-11(19)20)12(21)17-6-3-7-18-13(22)10(8-14)16-2/h9-10,15-16H,3-8,14H2,1-2H3,(H,17,21)(H,18,22)(H,19,20)
InChIKeyZAQBWXAKVYAFIN-UHFFFAOYSA-N
XLogP-2.39
TPSA145.58 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500317.39
LogP ≤ 5-2.39
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(4S)-5-[2-[[(2S)-3-amino-2-(methylamino)propanoyl]amino]ethylamino]-4-(methylamino)-5-oxopentanoic acid;ethane
CID 144903460
(4S)-5-[[2-[[(2S)-3-amino-2-(methylamino)propanoyl]amino]-1-carboxyethyl]amino]-4-(methylamino)-5-oxopentanoic acid;ethane
CID 144903478
3-[2-((113C)methylamino)(5,6-13C2)hexanoylamino]propanoic acid
CID 135251442
3-[[6-(acetylamino)-2-((113C)methylamino)hexanoyl]amino]propanoic acid
CID 162702217
(4S)-5-[[2-[[(2S)-3-amino-2-(ethylamino)propanoyl]amino]-1-carboxyethyl]amino]-4-(methylamino)-5-oxopentanoic acid
CID 166852807
(4R)-4-[3-[[(2S)-3-amino-2-(tert-butylamino)propanoyl]amino]propylcarbamoyl]-6,6-dimethylheptanoic acid;methane
CID 157218068
4-[[6-amino-2-[[6-amino-2-(methylamino)hexanoyl]amino]hexanoyl]amino]-5-[6-(dodecanoylamino)hexylamino]-5-oxopentanoic acid;ethane
CID 166081986
(4R)-4-(methylamino)-5-oxo-5-[[2-oxo-2-(2-oxopropylamino)ethyl]amino]pentanoic acid
CID 168928235
4-hydrazinyl-5-(octadecylamino)-5-oxopentanoic acid
CID 89316216
(4R)-5-[[(2R)-6-amino-1-oxohexan-2-yl]amino]-4-(methylamino)-5-oxopentanoic acid
CID 178156191
(4R)-5-(2-aminoethylamino)-5-oxo-4-(propanoylamino)pentanoic acid;ethane
CID 145215889
(4S)-5-iodo-4-(methylamino)-5-oxopentanoic acid
CID 118303517

Frequently Asked Questions

What is the IUPAC name of 5-[3-[[3-amino-2-(methylamino)propanoyl]amino]propylamino]-4-(methylamino)-5-oxopentanoic acid?
The IUPAC name of 5-[3-[[3-amino-2-(methylamino)propanoyl]amino]propylamino]-4-(methylamino)-5-oxopentanoic acid (CID 123412371) is 5-[3-[[3-amino-2-(methylamino)propanoyl]amino]propylamino]-4-(methylamino)-5-oxopentanoic acid.
What is the SMILES notation for 5-[3-[[3-amino-2-(methylamino)propanoyl]amino]propylamino]-4-(methylamino)-5-oxopentanoic acid?
The canonical SMILES for 5-[3-[[3-amino-2-(methylamino)propanoyl]amino]propylamino]-4-(methylamino)-5-oxopentanoic acid is CNC(CN)C(=O)NCCCNC(=O)C(CCC(=O)O)NC.
What is the InChIKey of 5-[3-[[3-amino-2-(methylamino)propanoyl]amino]propylamino]-4-(methylamino)-5-oxopentanoic acid?
The InChIKey is ZAQBWXAKVYAFIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27N5O4/c1-15-9(4-5-11(19)20)12(21)17-6-3-7-18-13(22)10(8-14)16-2/h9-10,15-16H,3-8,14H2,1-2H3,(H,17,21)(H,18,22)(H,19,20).
What are the key properties of 5-[3-[[3-amino-2-(methylamino)propanoyl]amino]propylamino]-4-(methylamino)-5-oxopentanoic acid?
5-[3-[[3-amino-2-(methylamino)propanoyl]amino]propylamino]-4-(methylamino)-5-oxopentanoic acid has a molecular weight of 317.39 g/mol, XLogP of -2.39, 12 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[[3-amino-2-(methylamino)propanoyl]amino]propylamino]-4-(methylamino)-5-oxopentanoic acid is sourced from PubChem (CID 123412371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).