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

C20H33N5O8 — CID 19033910

IUPAC1-[2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-4-carboxybutanoyl]amino]acetyl]amino]acetyl]pyrrolidine-2-carboxylic acid
SMILESCC(C)CC(N)C(=O)NC(CCC(=O)O)C(=O)NCC(=O)NCC(=O)N1CCCC1C(=O)O
InChIInChI=1S/C20H33N5O8/c1-11(2)8-12(21)18(30)24-13(5-6-17(28)29)19(31)23-9-15(26)22-10-16(27)25-7-3-4-14(25)20(32)33/h11-14H,3-10,21H2,1-2H3,(H,22,26)(H,23,31)(H,24,30)(H,28,29)(H,32,33)
InChIKeyABGMQSKNCPGQDR-UHFFFAOYSA-N
MW471.51 g/mol
LogP-1.98
Rot. Bonds13

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

1-[2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-4-carboxybutanoyl]amino]acetyl]amino]acetyl]pyrrolidine-2-carboxylic acid (PubChem CID 19033910) has the molecular formula C20H33N5O8 and a molecular weight of 471.51 g/mol. Its IUPAC name is 1-[2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-4-carboxybutanoyl]amino]acetyl]amino]acetyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-4-carboxybutanoyl]amino]acetyl]amino]acetyl]pyrrolidine-2-carboxylic acid
PubChem CID19033910
Molecular FormulaC20H33N5O8
Molecular Weight471.51 g/mol
Exact Mass471.23
IUPAC Name1-[2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-4-carboxybutanoyl]amino]acetyl]amino]acetyl]pyrrolidine-2-carboxylic acid
SMILESCC(C)CC(N)C(=O)NC(CCC(=O)O)C(=O)NCC(=O)NCC(=O)N1CCCC1C(=O)O
InChIInChI=1S/C20H33N5O8/c1-11(2)8-12(21)18(30)24-13(5-6-17(28)29)19(31)23-9-15(26)22-10-16(27)25-7-3-4-14(25)20(32)33/h11-14H,3-10,21H2,1-2H3,(H,22,26)(H,23,31)(H,24,30)(H,28,29)(H,32,33)
InChIKeyABGMQSKNCPGQDR-UHFFFAOYSA-N
XLogP-1.98
TPSA208.23 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.51
LogP ≤ 5-1.98
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

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

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Related Compounds

(2S)-1-[2-[[2-[[(2S)-2-amino-4-methylpentanoyl]amino]acetyl]amino]acetyl]pyrrolidine-2-carboxylic acid
CID 70685975
1-[2-[[6-amino-2-[(2-amino-4-carboxybutanoyl)amino]hexanoyl]amino]acetyl]pyrrolidine-2-carboxylic acid
CID 22697141
1-[2-[[2-(2-aminopropanoylamino)-4-methylpentanoyl]amino]acetyl]pyrrolidine-2-carboxylic acid
CID 18236701
1-[2-[[5-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-5-oxopentanoyl]amino]acetyl]pyrrolidine-2-carboxylic acid
CID 22654627
1-[2-[[2-(2,6-diaminohexanoylamino)-4-methylpentanoyl]amino]acetyl]pyrrolidine-2-carboxylic acid
CID 18306420
(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-N-[2-[(2S)-2-carbamoylpyrrolidin-1-yl]-2-oxoethyl]pentanediamide
CID 178178330
(2S)-1-[2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-amino-4-carboxybutanoyl]amino]-4-oxobutanoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]acetyl]pyrrolidine-2-carboxylic acid
CID 175834003
1-[2-[[6-amino-2-[(2-amino-4-methylpentanoyl)amino]hexanoyl]amino]-4-carboxybutanoyl]pyrrolidine-2-carboxylic acid
CID 18298857
(2S)-1-[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-amino-4-methylpentanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid
CID 175967946
1-[2-[[2-(2-aminopropanoylamino)-4-carboxybutanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid
CID 18234782
1-[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-carboxypropanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid
CID 18247916
2-[[(2S)-5-amino-2-[[(2S)-5-amino-2-[[2-[[(2S)-5-amino-2-[[2-[[(2S)-1-[(2S)-5-amino-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-5-oxopentanoyl]amino]acetyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]acetic acid
CID 101200554

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-4-carboxybutanoyl]amino]acetyl]amino]acetyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-4-carboxybutanoyl]amino]acetyl]amino]acetyl]pyrrolidine-2-carboxylic acid (CID 19033910) is 1-[2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-4-carboxybutanoyl]amino]acetyl]amino]acetyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-4-carboxybutanoyl]amino]acetyl]amino]acetyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-4-carboxybutanoyl]amino]acetyl]amino]acetyl]pyrrolidine-2-carboxylic acid is CC(C)CC(N)C(=O)NC(CCC(=O)O)C(=O)NCC(=O)NCC(=O)N1CCCC1C(=O)O.
What is the InChIKey of 1-[2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-4-carboxybutanoyl]amino]acetyl]amino]acetyl]pyrrolidine-2-carboxylic acid?
The InChIKey is ABGMQSKNCPGQDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33N5O8/c1-11(2)8-12(21)18(30)24-13(5-6-17(28)29)19(31)23-9-15(26)22-10-16(27)25-7-3-4-14(25)20(32)33/h11-14H,3-10,21H2,1-2H3,(H,22,26)(H,23,31)(H,24,30)(H,28,29)(H,32,33).
What are the key properties of 1-[2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-4-carboxybutanoyl]amino]acetyl]amino]acetyl]pyrrolidine-2-carboxylic acid?
1-[2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-4-carboxybutanoyl]amino]acetyl]amino]acetyl]pyrrolidine-2-carboxylic acid has a molecular weight of 471.51 g/mol, XLogP of -1.98, 13 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-4-carboxybutanoyl]amino]acetyl]amino]acetyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 19033910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).