1-[2-[[4-amino-2-[(2-amino-4-carboxybutanoyl)amino]-4-oxobutanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid

C20H33N5O8 — CID 18263466

IUPAC1-[2-[[4-amino-2-[(2-amino-4-carboxybutanoyl)amino]-4-oxobutanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid
SMILESCC(C)CC(NC(=O)C(CC(N)=O)NC(=O)C(N)CCC(=O)O)C(=O)N1CCCC1C(=O)O
InChIInChI=1S/C20H33N5O8/c1-10(2)8-13(19(31)25-7-3-4-14(25)20(32)33)24-18(30)12(9-15(22)26)23-17(29)11(21)5-6-16(27)28/h10-14H,3-9,21H2,1-2H3,(H2,22,26)(H,23,29)(H,24,30)(H,27,28)(H,32,33)
InChIKeyUVEDCWDBSKDUIH-UHFFFAOYSA-N
MW471.51 g/mol
LogP-1.85
Rot. Bonds13

About 1-[2-[[4-amino-2-[(2-amino-4-carboxybutanoyl)amino]-4-oxobutanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid

1-[2-[[4-amino-2-[(2-amino-4-carboxybutanoyl)amino]-4-oxobutanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 18263466) has the molecular formula C20H33N5O8 and a molecular weight of 471.51 g/mol. Its IUPAC name is 1-[2-[[4-amino-2-[(2-amino-4-carboxybutanoyl)amino]-4-oxobutanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[2-[[4-amino-2-[(2-amino-4-carboxybutanoyl)amino]-4-oxobutanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid
PubChem CID18263466
Molecular FormulaC20H33N5O8
Molecular Weight471.51 g/mol
Exact Mass471.23
IUPAC Name1-[2-[[4-amino-2-[(2-amino-4-carboxybutanoyl)amino]-4-oxobutanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid
SMILESCC(C)CC(NC(=O)C(CC(N)=O)NC(=O)C(N)CCC(=O)O)C(=O)N1CCCC1C(=O)O
InChIInChI=1S/C20H33N5O8/c1-10(2)8-13(19(31)25-7-3-4-14(25)20(32)33)24-18(30)12(9-15(22)26)23-17(29)11(21)5-6-16(27)28/h10-14H,3-9,21H2,1-2H3,(H2,22,26)(H,23,29)(H,24,30)(H,27,28)(H,32,33)
InChIKeyUVEDCWDBSKDUIH-UHFFFAOYSA-N
XLogP-1.85
TPSA222.22 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.51
LogP ≤ 5-1.85
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Analyze 1-[2-[[4-amino-2-[(2-amino-4-carboxybutanoyl)amino]-4-oxobutanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid with MolForge

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Related Compounds

1-[2-[[4-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]-4-oxobutanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid
CID 22701582
1-[2-[[4-amino-2-[(2-amino-4-carboxybutanoyl)amino]-4-oxobutanoyl]amino]-4-carboxybutanoyl]pyrrolidine-2-carboxylic acid
CID 18263366
4-amino-5-[[1-[2-[(3-amino-1-carboxy-3-oxopropyl)carbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
CID 22696874
(2S)-1-[(2S)-2-[[(2S)-4-amino-2-[[(2S)-4-amino-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-4-oxobutanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid
CID 11421618
1-[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-carboxypropanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid
CID 18247916
1-[2-[[4-amino-2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid
CID 18241523
1-[2-[[2-(2-aminopropanoylamino)-4-carboxybutanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid
CID 18234782
1-[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid
CID 22658275
1-[2-[2-[(2,4-diamino-4-oxobutanoyl)amino]propanoylamino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid
CID 22652291
4-amino-2-[[1-[2-[(2,5-diamino-5-oxopentanoyl)amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid
CID 18481037
(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-4-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-4-carboxybutanoyl]pyrrolidine-2-carboxylic acid
CID 16718991
1-[4-amino-2-[[4-amino-2-[(2-amino-3-carboxypropanoyl)amino]-4-oxobutanoyl]amino]-4-oxobutanoyl]pyrrolidine-2-carboxylic acid
CID 18247357

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[4-amino-2-[(2-amino-4-carboxybutanoyl)amino]-4-oxobutanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[2-[[4-amino-2-[(2-amino-4-carboxybutanoyl)amino]-4-oxobutanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid (CID 18263466) is 1-[2-[[4-amino-2-[(2-amino-4-carboxybutanoyl)amino]-4-oxobutanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[2-[[4-amino-2-[(2-amino-4-carboxybutanoyl)amino]-4-oxobutanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[2-[[4-amino-2-[(2-amino-4-carboxybutanoyl)amino]-4-oxobutanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid is CC(C)CC(NC(=O)C(CC(N)=O)NC(=O)C(N)CCC(=O)O)C(=O)N1CCCC1C(=O)O.
What is the InChIKey of 1-[2-[[4-amino-2-[(2-amino-4-carboxybutanoyl)amino]-4-oxobutanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is UVEDCWDBSKDUIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33N5O8/c1-10(2)8-13(19(31)25-7-3-4-14(25)20(32)33)24-18(30)12(9-15(22)26)23-17(29)11(21)5-6-16(27)28/h10-14H,3-9,21H2,1-2H3,(H2,22,26)(H,23,29)(H,24,30)(H,27,28)(H,32,33).
What are the key properties of 1-[2-[[4-amino-2-[(2-amino-4-carboxybutanoyl)amino]-4-oxobutanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid?
1-[2-[[4-amino-2-[(2-amino-4-carboxybutanoyl)amino]-4-oxobutanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 471.51 g/mol, XLogP of -1.85, 13 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[4-amino-2-[(2-amino-4-carboxybutanoyl)amino]-4-oxobutanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 18263466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).