1-[4-amino-2-[[5-amino-2-[(2-amino-3-methylpentanoyl)amino]-5-oxopentanoyl]amino]-4-oxobutanoyl]pyrrolidine-2-carboxylic acid

C20H34N6O7 — CID 18293863

IUPAC1-[4-amino-2-[[5-amino-2-[(2-amino-3-methylpentanoyl)amino]-5-oxopentanoyl]amino]-4-oxobutanoyl]pyrrolidine-2-carboxylic acid
SMILESCCC(C)C(N)C(=O)NC(CCC(N)=O)C(=O)NC(CC(N)=O)C(=O)N1CCCC1C(=O)O
InChIInChI=1S/C20H34N6O7/c1-3-10(2)16(23)18(30)24-11(6-7-14(21)27)17(29)25-12(9-15(22)28)19(31)26-8-4-5-13(26)20(32)33/h10-13,16H,3-9,23H2,1-2H3,(H2,21,27)(H2,22,28)(H,24,30)(H,25,29)(H,32,33)
InChIKeyQWOPYISDKLISCY-UHFFFAOYSA-N
MW470.53 g/mol
LogP-2.45
Rot. Bonds13

About 1-[4-amino-2-[[5-amino-2-[(2-amino-3-methylpentanoyl)amino]-5-oxopentanoyl]amino]-4-oxobutanoyl]pyrrolidine-2-carboxylic acid

1-[4-amino-2-[[5-amino-2-[(2-amino-3-methylpentanoyl)amino]-5-oxopentanoyl]amino]-4-oxobutanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 18293863) has the molecular formula C20H34N6O7 and a molecular weight of 470.53 g/mol. Its IUPAC name is 1-[4-amino-2-[[5-amino-2-[(2-amino-3-methylpentanoyl)amino]-5-oxopentanoyl]amino]-4-oxobutanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[4-amino-2-[[5-amino-2-[(2-amino-3-methylpentanoyl)amino]-5-oxopentanoyl]amino]-4-oxobutanoyl]pyrrolidine-2-carboxylic acid
PubChem CID18293863
Molecular FormulaC20H34N6O7
Molecular Weight470.53 g/mol
Exact Mass470.25
IUPAC Name1-[4-amino-2-[[5-amino-2-[(2-amino-3-methylpentanoyl)amino]-5-oxopentanoyl]amino]-4-oxobutanoyl]pyrrolidine-2-carboxylic acid
SMILESCCC(C)C(N)C(=O)NC(CCC(N)=O)C(=O)NC(CC(N)=O)C(=O)N1CCCC1C(=O)O
InChIInChI=1S/C20H34N6O7/c1-3-10(2)16(23)18(30)24-11(6-7-14(21)27)17(29)25-12(9-15(22)28)19(31)26-8-4-5-13(26)20(32)33/h10-13,16H,3-9,23H2,1-2H3,(H2,21,27)(H2,22,28)(H,24,30)(H,25,29)(H,32,33)
InChIKeyQWOPYISDKLISCY-UHFFFAOYSA-N
XLogP-2.45
TPSA228.01 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.53
LogP ≤ 5-2.45
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Analyze 1-[4-amino-2-[[5-amino-2-[(2-amino-3-methylpentanoyl)amino]-5-oxopentanoyl]amino]-4-oxobutanoyl]pyrrolidine-2-carboxylic acid with MolForge

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Related Compounds

(2S)-N-[(2S)-4-amino-1-[[(2R)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-1-oxo-3-sulfanylpropan-2-yl]amino]-1,4-dioxobutan-2-yl]-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]pentanediamide
CID 10281524
1-[6-amino-2-[[4-amino-2-[(2-amino-3-methylpentanoyl)amino]-4-oxobutanoyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid
CID 18501636
1-[2-[[2-[(2-amino-3-methylpentanoyl)amino]-4-carboxybutanoyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid
CID 18502695
1-[4-amino-2-[(2-amino-3-hydroxybutanoyl)amino]-4-oxobutanoyl]pyrrolidine-2-carboxylic acid
CID 18224225
1-[2-[2-[(2-amino-3-methylpentanoyl)amino]propanoylamino]-3-carboxypropanoyl]pyrrolidine-2-carboxylic acid
CID 18500678
1-[5-amino-2-[(2-amino-3-hydroxybutanoyl)amino]-5-oxopentanoyl]pyrrolidine-2-carboxylic acid
CID 18224302
1-[2-[(2-amino-3-methylpentanoyl)amino]-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid
CID 18221692
(2S)-1-[(2S)-2-[[(2S)-5-amino-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carboxylic acid
CID 175832015
(2S)-1-[(2S)-4-amino-2-[[(2S)-4-amino-2-[[(2S)-2-aminopropanoyl]amino]-4-oxobutanoyl]amino]-4-oxobutanoyl]pyrrolidine-2-carboxylic acid;hydrochloride
CID 67830319
1-[2-[[4-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]-4-oxobutanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid
CID 22701582
1-[5-amino-2-[[5-amino-2-[(2-amino-3-carboxypropanoyl)amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carboxylic acid
CID 18249033
1-[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-hydroxypropanoyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid
CID 18297491

Frequently Asked Questions

What is the IUPAC name of 1-[4-amino-2-[[5-amino-2-[(2-amino-3-methylpentanoyl)amino]-5-oxopentanoyl]amino]-4-oxobutanoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[4-amino-2-[[5-amino-2-[(2-amino-3-methylpentanoyl)amino]-5-oxopentanoyl]amino]-4-oxobutanoyl]pyrrolidine-2-carboxylic acid (CID 18293863) is 1-[4-amino-2-[[5-amino-2-[(2-amino-3-methylpentanoyl)amino]-5-oxopentanoyl]amino]-4-oxobutanoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[4-amino-2-[[5-amino-2-[(2-amino-3-methylpentanoyl)amino]-5-oxopentanoyl]amino]-4-oxobutanoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[4-amino-2-[[5-amino-2-[(2-amino-3-methylpentanoyl)amino]-5-oxopentanoyl]amino]-4-oxobutanoyl]pyrrolidine-2-carboxylic acid is CCC(C)C(N)C(=O)NC(CCC(N)=O)C(=O)NC(CC(N)=O)C(=O)N1CCCC1C(=O)O.
What is the InChIKey of 1-[4-amino-2-[[5-amino-2-[(2-amino-3-methylpentanoyl)amino]-5-oxopentanoyl]amino]-4-oxobutanoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is QWOPYISDKLISCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34N6O7/c1-3-10(2)16(23)18(30)24-11(6-7-14(21)27)17(29)25-12(9-15(22)28)19(31)26-8-4-5-13(26)20(32)33/h10-13,16H,3-9,23H2,1-2H3,(H2,21,27)(H2,22,28)(H,24,30)(H,25,29)(H,32,33).
What are the key properties of 1-[4-amino-2-[[5-amino-2-[(2-amino-3-methylpentanoyl)amino]-5-oxopentanoyl]amino]-4-oxobutanoyl]pyrrolidine-2-carboxylic acid?
1-[4-amino-2-[[5-amino-2-[(2-amino-3-methylpentanoyl)amino]-5-oxopentanoyl]amino]-4-oxobutanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 470.53 g/mol, XLogP of -2.45, 13 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-amino-2-[[5-amino-2-[(2-amino-3-methylpentanoyl)amino]-5-oxopentanoyl]amino]-4-oxobutanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 18293863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).