2-[[5-amino-2-[2-[(2-amino-4-methylpentanoyl)amino]propanoylamino]-5-oxopentanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid

C20H33N7O6 — CID 22702583

IUPAC2-[[5-amino-2-[2-[(2-amino-4-methylpentanoyl)amino]propanoylamino]-5-oxopentanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
SMILESCC(C)CC(N)C(=O)NC(C)C(=O)NC(CCC(N)=O)C(=O)NC(Cc1cnc[nH]1)C(=O)O
InChIInChI=1S/C20H33N7O6/c1-10(2)6-13(21)18(30)25-11(3)17(29)26-14(4-5-16(22)28)19(31)27-15(20(32)33)7-12-8-23-9-24-12/h8-11,13-15H,4-7,21H2,1-3H3,(H2,22,28)(H,23,24)(H,25,30)(H,26,29)(H,27,31)(H,32,33)
InChIKeyRXSYDFJLLCMLRP-UHFFFAOYSA-N
MW467.53 g/mol
LogP-1.85
Rot. Bonds14

About 2-[[5-amino-2-[2-[(2-amino-4-methylpentanoyl)amino]propanoylamino]-5-oxopentanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid

2-[[5-amino-2-[2-[(2-amino-4-methylpentanoyl)amino]propanoylamino]-5-oxopentanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid (PubChem CID 22702583) has the molecular formula C20H33N7O6 and a molecular weight of 467.53 g/mol. Its IUPAC name is 2-[[5-amino-2-[2-[(2-amino-4-methylpentanoyl)amino]propanoylamino]-5-oxopentanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid.

Molecular Properties

Compound Name2-[[5-amino-2-[2-[(2-amino-4-methylpentanoyl)amino]propanoylamino]-5-oxopentanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
PubChem CID22702583
Molecular FormulaC20H33N7O6
Molecular Weight467.53 g/mol
Exact Mass467.25
IUPAC Name2-[[5-amino-2-[2-[(2-amino-4-methylpentanoyl)amino]propanoylamino]-5-oxopentanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
SMILESCC(C)CC(N)C(=O)NC(C)C(=O)NC(CCC(N)=O)C(=O)NC(Cc1cnc[nH]1)C(=O)O
InChIInChI=1S/C20H33N7O6/c1-10(2)6-13(21)18(30)25-11(3)17(29)26-14(4-5-16(22)28)19(31)27-15(20(32)33)7-12-8-23-9-24-12/h8-11,13-15H,4-7,21H2,1-3H3,(H2,22,28)(H,23,24)(H,25,30)(H,26,29)(H,27,31)(H,32,33)
InChIKeyRXSYDFJLLCMLRP-UHFFFAOYSA-N
XLogP-1.85
TPSA222.39 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.53
LogP ≤ 5-1.85
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Analyze 2-[[5-amino-2-[2-[(2-amino-4-methylpentanoyl)amino]propanoylamino]-5-oxopentanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid with MolForge

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Related Compounds

2-[[5-amino-2-[2-[(2,4-diamino-4-oxobutanoyl)amino]propanoylamino]-5-oxopentanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 22652208
2-[[5-amino-2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-sulfanylpropanoyl]amino]-5-oxopentanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 22704168
5-amino-2-[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]propanoylamino]-5-oxopentanoic acid
CID 18496629
2-[2-[[5-amino-2-[(2-amino-3-sulfanylpropanoyl)amino]-5-oxopentanoyl]amino]propanoylamino]-3-(1H-imidazol-5-yl)propanoic acid
CID 18256889
2-[[2-[[5-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-5-oxopentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoic acid
CID 22654643
(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoic acid
CID 145455820
2-[[2-[2-[(2-amino-4-methylpentanoyl)amino]propanoylamino]-3-hydroxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 22702758
2-[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoylamino]-4-methylpentanoic acid
CID 22705629
5-amino-2-[2-[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]propanoylamino]propanoylamino]-5-oxopentanoic acid
CID 18492636
2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 18480165
4-[[2-[(2-amino-4-methylpentanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-(1-carboxyethylamino)-5-oxopentanoic acid
CID 22705719
(2R)-2-[(2-amino-4-methylpentanoyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 103870414

Frequently Asked Questions

What is the IUPAC name of 2-[[5-amino-2-[2-[(2-amino-4-methylpentanoyl)amino]propanoylamino]-5-oxopentanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid?
The IUPAC name of 2-[[5-amino-2-[2-[(2-amino-4-methylpentanoyl)amino]propanoylamino]-5-oxopentanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid (CID 22702583) is 2-[[5-amino-2-[2-[(2-amino-4-methylpentanoyl)amino]propanoylamino]-5-oxopentanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid.
What is the SMILES notation for 2-[[5-amino-2-[2-[(2-amino-4-methylpentanoyl)amino]propanoylamino]-5-oxopentanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid?
The canonical SMILES for 2-[[5-amino-2-[2-[(2-amino-4-methylpentanoyl)amino]propanoylamino]-5-oxopentanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid is CC(C)CC(N)C(=O)NC(C)C(=O)NC(CCC(N)=O)C(=O)NC(Cc1cnc[nH]1)C(=O)O.
What is the InChIKey of 2-[[5-amino-2-[2-[(2-amino-4-methylpentanoyl)amino]propanoylamino]-5-oxopentanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid?
The InChIKey is RXSYDFJLLCMLRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33N7O6/c1-10(2)6-13(21)18(30)25-11(3)17(29)26-14(4-5-16(22)28)19(31)27-15(20(32)33)7-12-8-23-9-24-12/h8-11,13-15H,4-7,21H2,1-3H3,(H2,22,28)(H,23,24)(H,25,30)(H,26,29)(H,27,31)(H,32,33).
What are the key properties of 2-[[5-amino-2-[2-[(2-amino-4-methylpentanoyl)amino]propanoylamino]-5-oxopentanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid?
2-[[5-amino-2-[2-[(2-amino-4-methylpentanoyl)amino]propanoylamino]-5-oxopentanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid has a molecular weight of 467.53 g/mol, XLogP of -1.85, 14 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-amino-2-[2-[(2-amino-4-methylpentanoyl)amino]propanoylamino]-5-oxopentanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid is sourced from PubChem (CID 22702583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).