2-[[1-[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]pentanedioic acid

C21H32N6O7 — CID 18500490

IUPAC2-[[1-[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]pentanedioic acid
SMILESCC(C)C(NC(=O)C(N)Cc1cnc[nH]1)C(=O)N1CCCC1C(=O)NC(CCC(=O)O)C(=O)O
InChIInChI=1S/C21H32N6O7/c1-11(2)17(26-18(30)13(22)8-12-9-23-10-24-12)20(32)27-7-3-4-15(27)19(31)25-14(21(33)34)5-6-16(28)29/h9-11,13-15,17H,3-8,22H2,1-2H3,(H,23,24)(H,25,31)(H,26,30)(H,28,29)(H,33,34)
InChIKeyYAXYQJUBXLCXRY-UHFFFAOYSA-N
MW480.52 g/mol
LogP-1.15
Rot. Bonds12

About 2-[[1-[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]pentanedioic acid

2-[[1-[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]pentanedioic acid (PubChem CID 18500490) has the molecular formula C21H32N6O7 and a molecular weight of 480.52 g/mol. Its IUPAC name is 2-[[1-[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]pentanedioic acid.

Molecular Properties

Compound Name2-[[1-[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]pentanedioic acid
PubChem CID18500490
Molecular FormulaC21H32N6O7
Molecular Weight480.52 g/mol
Exact Mass480.23
IUPAC Name2-[[1-[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]pentanedioic acid
SMILESCC(C)C(NC(=O)C(N)Cc1cnc[nH]1)C(=O)N1CCCC1C(=O)NC(CCC(=O)O)C(=O)O
InChIInChI=1S/C21H32N6O7/c1-11(2)17(26-18(30)13(22)8-12-9-23-10-24-12)20(32)27-7-3-4-15(27)19(31)25-14(21(33)34)5-6-16(28)29/h9-11,13-15,17H,3-8,22H2,1-2H3,(H,23,24)(H,25,31)(H,26,30)(H,28,29)(H,33,34)
InChIKeyYAXYQJUBXLCXRY-UHFFFAOYSA-N
XLogP-1.15
TPSA207.81 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.52
LogP ≤ 5-1.15
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[1-[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid
CID 18500495
3-amino-4-[[1-[2-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid
CID 18254374
4-amino-5-[[1-[2-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]carbamoyl]pyrrolidin-1-yl]-3-hydroxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
CID 22699263
4-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-5-[2-(1-carboxyethylcarbamoyl)pyrrolidin-1-yl]-5-oxopentanoic acid
CID 18494906
2-[[2-[[1-[2-amino-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]pentanedioic acid
CID 18498379
2-[[1-[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoic acid
CID 18499290
5-amino-2-[[1-[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoic acid
CID 18496110
4-amino-5-[[1-[2-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]carbamoyl]pyrrolidin-1-yl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 18265915
(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid
CID 14389286
4-(2-aminopropanoylamino)-5-[2-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid
CID 18234856
6-amino-2-[[1-[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]hexanoic acid
CID 18492921
2-[[1-[2-[(2-amino-4-carboxybutanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]butanedioic acid
CID 18265910

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]pentanedioic acid?
The IUPAC name of 2-[[1-[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]pentanedioic acid (CID 18500490) is 2-[[1-[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]pentanedioic acid.
What is the SMILES notation for 2-[[1-[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]pentanedioic acid?
The canonical SMILES for 2-[[1-[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]pentanedioic acid is CC(C)C(NC(=O)C(N)Cc1cnc[nH]1)C(=O)N1CCCC1C(=O)NC(CCC(=O)O)C(=O)O.
What is the InChIKey of 2-[[1-[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]pentanedioic acid?
The InChIKey is YAXYQJUBXLCXRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N6O7/c1-11(2)17(26-18(30)13(22)8-12-9-23-10-24-12)20(32)27-7-3-4-15(27)19(31)25-14(21(33)34)5-6-16(28)29/h9-11,13-15,17H,3-8,22H2,1-2H3,(H,23,24)(H,25,31)(H,26,30)(H,28,29)(H,33,34).
What are the key properties of 2-[[1-[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]pentanedioic acid?
2-[[1-[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]pentanedioic acid has a molecular weight of 480.52 g/mol, XLogP of -1.15, 12 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]pentanedioic acid is sourced from PubChem (CID 18500490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).