1-[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]acetyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxylic acid

C17H29N5O6 — CID 18479952

IUPAC1-[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]acetyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxylic acid
SMILESCC(C)C(NC(=O)CNC(=O)C(N)CCC(N)=O)C(=O)N1CCCC1C(=O)O
InChIInChI=1S/C17H29N5O6/c1-9(2)14(16(26)22-7-3-4-11(22)17(27)28)21-13(24)8-20-15(25)10(18)5-6-12(19)23/h9-11,14H,3-8,18H2,1-2H3,(H2,19,23)(H,20,25)(H,21,24)(H,27,28)
InChIKeyRURNTHSMCAOLJE-UHFFFAOYSA-N
MW399.45 g/mol
LogP-2.09
Rot. Bonds10

About 1-[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]acetyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxylic acid

1-[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]acetyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 18479952) has the molecular formula C17H29N5O6 and a molecular weight of 399.45 g/mol. Its IUPAC name is 1-[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]acetyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]acetyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxylic acid
PubChem CID18479952
Molecular FormulaC17H29N5O6
Molecular Weight399.45 g/mol
Exact Mass399.21
IUPAC Name1-[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]acetyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxylic acid
SMILESCC(C)C(NC(=O)CNC(=O)C(N)CCC(N)=O)C(=O)N1CCCC1C(=O)O
InChIInChI=1S/C17H29N5O6/c1-9(2)14(16(26)22-7-3-4-11(22)17(27)28)21-13(24)8-20-15(25)10(18)5-6-12(19)23/h9-11,14H,3-8,18H2,1-2H3,(H2,19,23)(H,20,25)(H,21,24)(H,27,28)
InChIKeyRURNTHSMCAOLJE-UHFFFAOYSA-N
XLogP-2.09
TPSA184.92 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.45
LogP ≤ 5-2.09
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Analyze 1-[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]acetyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxylic acid with MolForge

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Related Compounds

1-[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carboxylic acid
CID 18484688
1-[5-amino-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-methylbutanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carboxylic acid
CID 18484488
1-[5-(diaminomethylideneamino)-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]acetyl]amino]pentanoyl]pyrrolidine-2-carboxylic acid
CID 18479594
1-[2-[[2-[(2-amino-3-carboxypropanoyl)amino]acetyl]amino]-3-methylpentanoyl]pyrrolidine-2-carboxylic acid
CID 18249491
1-[2-[[2-(2,6-diaminohexanoylamino)acetyl]amino]propanoyl]pyrrolidine-2-carboxylic acid
CID 18305100
(2S)-1-[(2S)-2-[[(2S,3R)-2-[[2-[[(2S)-5-amino-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-5-oxopentanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]-4-carboxybutanoyl]pyrrolidine-2-carboxylic acid
CID 51000736
1-[2-[[5-amino-2-[(2-amino-4-carboxybutanoyl)amino]-5-oxopentanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carboxylic acid
CID 18265169
1-[2-[[4-carboxy-2-[(2,5-diamino-5-oxopentanoyl)amino]butanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carboxylic acid
CID 18479096
(2S)-1-[(2S)-2,5-diamino-5-oxopentanoyl]pyrrolidine-2-carboxylic acid
CID 11736661
1-[2-[[2-(2,6-diaminohexanoylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxylic acid
CID 18310234
1-[2-[(2-amino-3-hydroxypropanoyl)amino]-3-methylbutanoyl]pyrrolidine-2-carboxylic acid
CID 18224166
1-[2-[[2-[[2-[[2-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid
CID 23320429

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]acetyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]acetyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxylic acid (CID 18479952) is 1-[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]acetyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]acetyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]acetyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxylic acid is CC(C)C(NC(=O)CNC(=O)C(N)CCC(N)=O)C(=O)N1CCCC1C(=O)O.
What is the InChIKey of 1-[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]acetyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is RURNTHSMCAOLJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N5O6/c1-9(2)14(16(26)22-7-3-4-11(22)17(27)28)21-13(24)8-20-15(25)10(18)5-6-12(19)23/h9-11,14H,3-8,18H2,1-2H3,(H2,19,23)(H,20,25)(H,21,24)(H,27,28).
What are the key properties of 1-[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]acetyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxylic acid?
1-[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]acetyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 399.45 g/mol, XLogP of -2.09, 10 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]acetyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 18479952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).