2-[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoylamino]-3-methylpentanoic acid

C20H33N7O6 — CID 18479967

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

About 2-[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoylamino]-3-methylpentanoic acid

2-[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoylamino]-3-methylpentanoic acid (PubChem CID 18479967) has the molecular formula C20H33N7O6 and a molecular weight of 467.53 g/mol. Its IUPAC name is 2-[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoylamino]-3-methylpentanoic acid.

Molecular Properties

Compound Name2-[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoylamino]-3-methylpentanoic acid
PubChem CID18479967
Molecular FormulaC20H33N7O6
Molecular Weight467.53 g/mol
Exact Mass467.25
IUPAC Name2-[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoylamino]-3-methylpentanoic acid
SMILESCCC(C)C(NC(=O)C(C)NC(=O)C(Cc1cnc[nH]1)NC(=O)C(N)CCC(N)=O)C(=O)O
InChIInChI=1S/C20H33N7O6/c1-4-10(2)16(20(32)33)27-17(29)11(3)25-19(31)14(7-12-8-23-9-24-12)26-18(30)13(21)5-6-15(22)28/h8-11,13-14,16H,4-7,21H2,1-3H3,(H2,22,28)(H,23,24)(H,25,31)(H,26,30)(H,27,29)(H,32,33)
InChIKeyIFSKWHCTFKGQBY-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

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Related Compounds

2-[2-[[5-amino-2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxopentanoyl]amino]propanoylamino]-3-methylpentanoic acid
CID 18495035
2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylpentanoyl]amino]propanoic acid
CID 18480137
2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylpentanoic acid
CID 18480266
2-[[2-[[5-amino-2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxopentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylpentanoic acid
CID 18495195
2-[[2-[2-[(2-amino-3-carboxypropanoyl)amino]propanoylamino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylpentanoic acid
CID 18246676
2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-3-carboxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylpentanoic acid
CID 18263819
2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoic acid
CID 18220658
2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoic acid
CID 18480152
2-[[2-[[5-(diaminomethylideneamino)-2-[(2,5-diamino-5-oxopentanoyl)amino]pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylpentanoic acid
CID 22701138
2-[[2-[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]propanoylamino]-4-carboxybutanoyl]amino]-3-methylpentanoic acid
CID 18492739
4-amino-5-[[5-amino-1-[[1-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-oxopentanoic acid
CID 18265024
2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-hydroxybutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxybutanoic acid
CID 18483330

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoylamino]-3-methylpentanoic acid?
The IUPAC name of 2-[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoylamino]-3-methylpentanoic acid (CID 18479967) is 2-[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoylamino]-3-methylpentanoic acid.
What is the SMILES notation for 2-[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoylamino]-3-methylpentanoic acid?
The canonical SMILES for 2-[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoylamino]-3-methylpentanoic acid is CCC(C)C(NC(=O)C(C)NC(=O)C(Cc1cnc[nH]1)NC(=O)C(N)CCC(N)=O)C(=O)O.
What is the InChIKey of 2-[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoylamino]-3-methylpentanoic acid?
The InChIKey is IFSKWHCTFKGQBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33N7O6/c1-4-10(2)16(20(32)33)27-17(29)11(3)25-19(31)14(7-12-8-23-9-24-12)26-18(30)13(21)5-6-15(22)28/h8-11,13-14,16H,4-7,21H2,1-3H3,(H2,22,28)(H,23,24)(H,25,31)(H,26,30)(H,27,29)(H,32,33).
What are the key properties of 2-[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoylamino]-3-methylpentanoic acid?
2-[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoylamino]-3-methylpentanoic 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-[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoylamino]-3-methylpentanoic acid is sourced from PubChem (CID 18479967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).