1-[5-amino-2-[[6-amino-2-(2-aminopropanoylamino)hexanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carboxylic acid

C19H34N6O6 — CID 18237074

IUPAC1-[5-amino-2-[[6-amino-2-(2-aminopropanoylamino)hexanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carboxylic acid
SMILESCC(N)C(=O)NC(CCCCN)C(=O)NC(CCC(N)=O)C(=O)N1CCCC1C(=O)O
InChIInChI=1S/C19H34N6O6/c1-11(21)16(27)23-12(5-2-3-9-20)17(28)24-13(7-8-15(22)26)18(29)25-10-4-6-14(25)19(30)31/h11-14H,2-10,20-21H2,1H3,(H2,22,26)(H,23,27)(H,24,28)(H,30,31)
InChIKeyPWDHOVODMRXXEQ-UHFFFAOYSA-N
MW442.52 g/mol
LogP-2.23
Rot. Bonds13

About 1-[5-amino-2-[[6-amino-2-(2-aminopropanoylamino)hexanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carboxylic acid

1-[5-amino-2-[[6-amino-2-(2-aminopropanoylamino)hexanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 18237074) has the molecular formula C19H34N6O6 and a molecular weight of 442.52 g/mol. Its IUPAC name is 1-[5-amino-2-[[6-amino-2-(2-aminopropanoylamino)hexanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[5-amino-2-[[6-amino-2-(2-aminopropanoylamino)hexanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carboxylic acid
PubChem CID18237074
Molecular FormulaC19H34N6O6
Molecular Weight442.52 g/mol
Exact Mass442.25
IUPAC Name1-[5-amino-2-[[6-amino-2-(2-aminopropanoylamino)hexanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carboxylic acid
SMILESCC(N)C(=O)NC(CCCCN)C(=O)NC(CCC(N)=O)C(=O)N1CCCC1C(=O)O
InChIInChI=1S/C19H34N6O6/c1-11(21)16(27)23-12(5-2-3-9-20)17(28)24-13(7-8-15(22)26)18(29)25-10-4-6-14(25)19(30)31/h11-14H,2-10,20-21H2,1H3,(H2,22,26)(H,23,27)(H,24,28)(H,30,31)
InChIKeyPWDHOVODMRXXEQ-UHFFFAOYSA-N
XLogP-2.23
TPSA210.94 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.52
LogP ≤ 5-2.23
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1-[5-amino-2-[[6-amino-2-(2-aminopropanoylamino)hexanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carboxylic acid with MolForge

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Related Compounds

1-[4-amino-2-[[6-amino-2-(2-aminopropanoylamino)hexanoyl]amino]-4-oxobutanoyl]pyrrolidine-2-carboxylic acid
CID 18236994
1-[1-[6-amino-2-(2-aminopropanoylamino)hexanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid
CID 18237232
(2S)-1-[(2S)-6-amino-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-2-aminopropanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid
CID 175769181
1-[2-[[5-amino-2-(2,6-diaminohexanoylamino)-5-oxopentanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid
CID 18304901
1-[2-[[6-amino-2-[(2-amino-3-hydroxybutanoyl)amino]hexanoyl]amino]-4-carboxybutanoyl]pyrrolidine-2-carboxylic acid
CID 18749603
1-[5-amino-2-[[2-(2,6-diaminohexanoylamino)-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carboxylic acid
CID 18302846
1-[2-[[6-amino-2-[(2-amino-4-carboxybutanoyl)amino]hexanoyl]amino]-4-carboxybutanoyl]pyrrolidine-2-carboxylic acid
CID 22697105
1-[5-amino-2-[[2-(2-aminopropanoylamino)-3-hydroxybutanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carboxylic acid
CID 18239063
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)-6-amino-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid
CID 175769206
1-[6-amino-2-[[2-(2-aminopropanoylamino)acetyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid
CID 18235595
(2S)-1-[(2S)-2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2S)-6-amino-2-[[(2S)-2-aminopropanoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid
CID 44548132

Frequently Asked Questions

What is the IUPAC name of 1-[5-amino-2-[[6-amino-2-(2-aminopropanoylamino)hexanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[5-amino-2-[[6-amino-2-(2-aminopropanoylamino)hexanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carboxylic acid (CID 18237074) is 1-[5-amino-2-[[6-amino-2-(2-aminopropanoylamino)hexanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[5-amino-2-[[6-amino-2-(2-aminopropanoylamino)hexanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[5-amino-2-[[6-amino-2-(2-aminopropanoylamino)hexanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carboxylic acid is CC(N)C(=O)NC(CCCCN)C(=O)NC(CCC(N)=O)C(=O)N1CCCC1C(=O)O.
What is the InChIKey of 1-[5-amino-2-[[6-amino-2-(2-aminopropanoylamino)hexanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is PWDHOVODMRXXEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H34N6O6/c1-11(21)16(27)23-12(5-2-3-9-20)17(28)24-13(7-8-15(22)26)18(29)25-10-4-6-14(25)19(30)31/h11-14H,2-10,20-21H2,1H3,(H2,22,26)(H,23,27)(H,24,28)(H,30,31).
What are the key properties of 1-[5-amino-2-[[6-amino-2-(2-aminopropanoylamino)hexanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carboxylic acid?
1-[5-amino-2-[[6-amino-2-(2-aminopropanoylamino)hexanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 442.52 g/mol, XLogP of -2.23, 13 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-amino-2-[[6-amino-2-(2-aminopropanoylamino)hexanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 18237074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).