1-[2-[[5-amino-2-(2,6-diaminohexanoylamino)-5-oxopentanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid

C22H40N6O6 — CID 18304901

IUPAC1-[2-[[5-amino-2-(2,6-diaminohexanoylamino)-5-oxopentanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid
SMILESCC(C)CC(NC(=O)C(CCC(N)=O)NC(=O)C(N)CCCCN)C(=O)N1CCCC1C(=O)O
InChIInChI=1S/C22H40N6O6/c1-13(2)12-16(21(32)28-11-5-7-17(28)22(33)34)27-20(31)15(8-9-18(25)29)26-19(30)14(24)6-3-4-10-23/h13-17H,3-12,23-24H2,1-2H3,(H2,25,29)(H,26,30)(H,27,31)(H,33,34)
InChIKeyWZQBURHMEOTGRI-UHFFFAOYSA-N
MW484.60 g/mol
LogP-1.20
Rot. Bonds15

About 1-[2-[[5-amino-2-(2,6-diaminohexanoylamino)-5-oxopentanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid

1-[2-[[5-amino-2-(2,6-diaminohexanoylamino)-5-oxopentanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 18304901) has the molecular formula C22H40N6O6 and a molecular weight of 484.60 g/mol. Its IUPAC name is 1-[2-[[5-amino-2-(2,6-diaminohexanoylamino)-5-oxopentanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[2-[[5-amino-2-(2,6-diaminohexanoylamino)-5-oxopentanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid
PubChem CID18304901
Molecular FormulaC22H40N6O6
Molecular Weight484.60 g/mol
Exact Mass484.30
IUPAC Name1-[2-[[5-amino-2-(2,6-diaminohexanoylamino)-5-oxopentanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid
SMILESCC(C)CC(NC(=O)C(CCC(N)=O)NC(=O)C(N)CCCCN)C(=O)N1CCCC1C(=O)O
InChIInChI=1S/C22H40N6O6/c1-13(2)12-16(21(32)28-11-5-7-17(28)22(33)34)27-20(31)15(8-9-18(25)29)26-19(30)14(24)6-3-4-10-23/h13-17H,3-12,23-24H2,1-2H3,(H2,25,29)(H,26,30)(H,27,31)(H,33,34)
InChIKeyWZQBURHMEOTGRI-UHFFFAOYSA-N
XLogP-1.20
TPSA210.94 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.60
LogP ≤ 5-1.20
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[2-[[2-(2,6-diaminohexanoylamino)-4-methylpentanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid
CID 18306479
1-[2-[[4-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]-4-oxobutanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid
CID 22701582
2-[[1-[5-amino-2-(2,6-diaminohexanoylamino)-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid
CID 18304977
1-[5-amino-2-[[6-amino-2-(2-aminopropanoylamino)hexanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carboxylic acid
CID 18237074
1-[2-[[6-amino-2-[(2-amino-4-methylpentanoyl)amino]hexanoyl]amino]-4-carboxybutanoyl]pyrrolidine-2-carboxylic acid
CID 18298857
1-[4-carboxy-2-[[4-carboxy-2-(2,6-diaminohexanoylamino)butanoyl]amino]butanoyl]pyrrolidine-2-carboxylic acid
CID 18304408
1-[5-amino-2-[[2-(2,6-diaminohexanoylamino)-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carboxylic acid
CID 18302846
(2S)-6-amino-2-[[(2S)-5-amino-2-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]hexanoic acid
CID 71360048
1-[2-[[2-(2,6-diaminohexanoylamino)-4-methylpentanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid
CID 18306538
1-[2-[[4-amino-2-[(2-amino-4-carboxybutanoyl)amino]-4-oxobutanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid
CID 18263466
1-[5-amino-2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-methylpentanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carboxylic acid
CID 19997655
1-[4-carboxy-2-[[3-carboxy-2-(2,6-diaminohexanoylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxylic acid
CID 18303615

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[5-amino-2-(2,6-diaminohexanoylamino)-5-oxopentanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[2-[[5-amino-2-(2,6-diaminohexanoylamino)-5-oxopentanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid (CID 18304901) is 1-[2-[[5-amino-2-(2,6-diaminohexanoylamino)-5-oxopentanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[2-[[5-amino-2-(2,6-diaminohexanoylamino)-5-oxopentanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[2-[[5-amino-2-(2,6-diaminohexanoylamino)-5-oxopentanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid is CC(C)CC(NC(=O)C(CCC(N)=O)NC(=O)C(N)CCCCN)C(=O)N1CCCC1C(=O)O.
What is the InChIKey of 1-[2-[[5-amino-2-(2,6-diaminohexanoylamino)-5-oxopentanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is WZQBURHMEOTGRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H40N6O6/c1-13(2)12-16(21(32)28-11-5-7-17(28)22(33)34)27-20(31)15(8-9-18(25)29)26-19(30)14(24)6-3-4-10-23/h13-17H,3-12,23-24H2,1-2H3,(H2,25,29)(H,26,30)(H,27,31)(H,33,34).
What are the key properties of 1-[2-[[5-amino-2-(2,6-diaminohexanoylamino)-5-oxopentanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid?
1-[2-[[5-amino-2-(2,6-diaminohexanoylamino)-5-oxopentanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 484.60 g/mol, XLogP of -1.20, 15 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[5-amino-2-(2,6-diaminohexanoylamino)-5-oxopentanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 18304901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).