2-[[1-[4-amino-2-[(2-amino-3-methylpentanoyl)amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid

C21H37N5O6 — CID 18501692

IUPAC2-[[1-[4-amino-2-[(2-amino-3-methylpentanoyl)amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid
SMILESCCC(C)C(N)C(=O)NC(CC(N)=O)C(=O)N1CCCC1C(=O)NC(CC(C)C)C(=O)O
InChIInChI=1S/C21H37N5O6/c1-5-12(4)17(23)19(29)24-13(10-16(22)27)20(30)26-8-6-7-15(26)18(28)25-14(21(31)32)9-11(2)3/h11-15,17H,5-10,23H2,1-4H3,(H2,22,27)(H,24,29)(H,25,28)(H,31,32)
InChIKeyWJDFMVPEQSEGJS-UHFFFAOYSA-N
MW455.56 g/mol
LogP-0.67
Rot. Bonds12

About 2-[[1-[4-amino-2-[(2-amino-3-methylpentanoyl)amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid

2-[[1-[4-amino-2-[(2-amino-3-methylpentanoyl)amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid (PubChem CID 18501692) has the molecular formula C21H37N5O6 and a molecular weight of 455.56 g/mol. Its IUPAC name is 2-[[1-[4-amino-2-[(2-amino-3-methylpentanoyl)amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name2-[[1-[4-amino-2-[(2-amino-3-methylpentanoyl)amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid
PubChem CID18501692
Molecular FormulaC21H37N5O6
Molecular Weight455.56 g/mol
Exact Mass455.27
IUPAC Name2-[[1-[4-amino-2-[(2-amino-3-methylpentanoyl)amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid
SMILESCCC(C)C(N)C(=O)NC(CC(N)=O)C(=O)N1CCCC1C(=O)NC(CC(C)C)C(=O)O
InChIInChI=1S/C21H37N5O6/c1-5-12(4)17(23)19(29)24-13(10-16(22)27)20(30)26-8-6-7-15(26)18(28)25-14(21(31)32)9-11(2)3/h11-15,17H,5-10,23H2,1-4H3,(H2,22,27)(H,24,29)(H,25,28)(H,31,32)
InChIKeyWJDFMVPEQSEGJS-UHFFFAOYSA-N
XLogP-0.67
TPSA184.92 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.56
LogP ≤ 5-0.67
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Analyze 2-[[1-[4-amino-2-[(2-amino-3-methylpentanoyl)amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid with MolForge

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Related Compounds

4-amino-2-[[1-[2-[(2-amino-3-methylpentanoyl)amino]propanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid
CID 18500884
2-[[1-[4-amino-2-[(2-amino-3-methylpentanoyl)amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoic acid
CID 18501694
(2S)-2-[[(2S)-1-[(2S,3R)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid
CID 71349650
4-amino-2-[[2-[[1-(2-amino-3-methylpentanoyl)pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoic acid
CID 18297299
2-[[1-[4-amino-2-[(2-aminoacetyl)amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid
CID 18485826
2-[[1-[4-amino-2-[(2-amino-4-methylpentanoyl)amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoic acid
CID 22703538
2-[[1-[5-amino-2-[(2-amino-3-methylpentanoyl)amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoic acid
CID 18294103
(2S)-2-[[(2S)-4-amino-2-[[(2S)-1-[(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoic acid
CID 53372685
2-[[1-[2-[(2-amino-3-methylpentanoyl)amino]-4-carboxybutanoyl]pyrrolidine-2-carbonyl]amino]pentanedioic acid
CID 18293696
2-[[4-amino-2-[[1-(2,5-diamino-5-oxopentanoyl)pyrrolidine-2-carbonyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoic acid
CID 18482404
2-[[1-[3-carboxy-2-[(2,5-diamino-5-oxopentanoyl)amino]propanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid
CID 18478255
4-amino-2-[[1-[2-[(2,5-diamino-5-oxopentanoyl)amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid
CID 18481037

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[4-amino-2-[(2-amino-3-methylpentanoyl)amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid?
The IUPAC name of 2-[[1-[4-amino-2-[(2-amino-3-methylpentanoyl)amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid (CID 18501692) is 2-[[1-[4-amino-2-[(2-amino-3-methylpentanoyl)amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid.
What is the SMILES notation for 2-[[1-[4-amino-2-[(2-amino-3-methylpentanoyl)amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid?
The canonical SMILES for 2-[[1-[4-amino-2-[(2-amino-3-methylpentanoyl)amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid is CCC(C)C(N)C(=O)NC(CC(N)=O)C(=O)N1CCCC1C(=O)NC(CC(C)C)C(=O)O.
What is the InChIKey of 2-[[1-[4-amino-2-[(2-amino-3-methylpentanoyl)amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid?
The InChIKey is WJDFMVPEQSEGJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H37N5O6/c1-5-12(4)17(23)19(29)24-13(10-16(22)27)20(30)26-8-6-7-15(26)18(28)25-14(21(31)32)9-11(2)3/h11-15,17H,5-10,23H2,1-4H3,(H2,22,27)(H,24,29)(H,25,28)(H,31,32).
What are the key properties of 2-[[1-[4-amino-2-[(2-amino-3-methylpentanoyl)amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid?
2-[[1-[4-amino-2-[(2-amino-3-methylpentanoyl)amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid has a molecular weight of 455.56 g/mol, XLogP of -0.67, 12 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[4-amino-2-[(2-amino-3-methylpentanoyl)amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 18501692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).