1-[4-amino-2-[[6-amino-2-(2-aminopropanoylamino)hexanoyl]amino]-4-oxobutanoyl]pyrrolidine-2-carboxylic acid

C18H32N6O6 — CID 18236994

IUPAC1-[4-amino-2-[[6-amino-2-(2-aminopropanoylamino)hexanoyl]amino]-4-oxobutanoyl]pyrrolidine-2-carboxylic acid
SMILESCC(N)C(=O)NC(CCCCN)C(=O)NC(CC(N)=O)C(=O)N1CCCC1C(=O)O
InChIInChI=1S/C18H32N6O6/c1-10(20)15(26)22-11(5-2-3-7-19)16(27)23-12(9-14(21)25)17(28)24-8-4-6-13(24)18(29)30/h10-13H,2-9,19-20H2,1H3,(H2,21,25)(H,22,26)(H,23,27)(H,29,30)
InChIKeyUCFSXFXCYXGSMX-UHFFFAOYSA-N
MW428.49 g/mol
LogP-2.62
Rot. Bonds12

About 1-[4-amino-2-[[6-amino-2-(2-aminopropanoylamino)hexanoyl]amino]-4-oxobutanoyl]pyrrolidine-2-carboxylic acid

1-[4-amino-2-[[6-amino-2-(2-aminopropanoylamino)hexanoyl]amino]-4-oxobutanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 18236994) has the molecular formula C18H32N6O6 and a molecular weight of 428.49 g/mol. Its IUPAC name is 1-[4-amino-2-[[6-amino-2-(2-aminopropanoylamino)hexanoyl]amino]-4-oxobutanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[4-amino-2-[[6-amino-2-(2-aminopropanoylamino)hexanoyl]amino]-4-oxobutanoyl]pyrrolidine-2-carboxylic acid
PubChem CID18236994
Molecular FormulaC18H32N6O6
Molecular Weight428.49 g/mol
Exact Mass428.24
IUPAC Name1-[4-amino-2-[[6-amino-2-(2-aminopropanoylamino)hexanoyl]amino]-4-oxobutanoyl]pyrrolidine-2-carboxylic acid
SMILESCC(N)C(=O)NC(CCCCN)C(=O)NC(CC(N)=O)C(=O)N1CCCC1C(=O)O
InChIInChI=1S/C18H32N6O6/c1-10(20)15(26)22-11(5-2-3-7-19)16(27)23-12(9-14(21)25)17(28)24-8-4-6-13(24)18(29)30/h10-13H,2-9,19-20H2,1H3,(H2,21,25)(H,22,26)(H,23,27)(H,29,30)
InChIKeyUCFSXFXCYXGSMX-UHFFFAOYSA-N
XLogP-2.62
TPSA210.94 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.49
LogP ≤ 5-2.62
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1-[4-amino-2-[[6-amino-2-(2-aminopropanoylamino)hexanoyl]amino]-4-oxobutanoyl]pyrrolidine-2-carboxylic acid with MolForge

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Related Compounds

1-[5-amino-2-[[6-amino-2-(2-aminopropanoylamino)hexanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carboxylic acid
CID 18237074
(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-[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-[6-amino-2-[[4-amino-2-[(2-amino-3-methylpentanoyl)amino]-4-oxobutanoyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid
CID 18501636
1-[6-amino-2-[[4-amino-2-[(2-amino-3-carboxypropanoyl)amino]-4-oxobutanoyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid
CID 18247537
1-[2-[[4-amino-2-(2-aminopropanoylamino)-4-oxobutanoyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid
CID 18233468
(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
(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
1-[2-[[6-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]hexanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carboxylic acid
CID 22656661
(2S)-2-[[(2S)-4-amino-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoyl]amino]propanoic acid
CID 175731844
1-[6-amino-2-[[5-(diaminomethylideneamino)-2-[(2,4-diamino-4-oxobutanoyl)amino]pentanoyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid
CID 22652710

Frequently Asked Questions

What is the IUPAC name of 1-[4-amino-2-[[6-amino-2-(2-aminopropanoylamino)hexanoyl]amino]-4-oxobutanoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[4-amino-2-[[6-amino-2-(2-aminopropanoylamino)hexanoyl]amino]-4-oxobutanoyl]pyrrolidine-2-carboxylic acid (CID 18236994) is 1-[4-amino-2-[[6-amino-2-(2-aminopropanoylamino)hexanoyl]amino]-4-oxobutanoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[4-amino-2-[[6-amino-2-(2-aminopropanoylamino)hexanoyl]amino]-4-oxobutanoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[4-amino-2-[[6-amino-2-(2-aminopropanoylamino)hexanoyl]amino]-4-oxobutanoyl]pyrrolidine-2-carboxylic acid is CC(N)C(=O)NC(CCCCN)C(=O)NC(CC(N)=O)C(=O)N1CCCC1C(=O)O.
What is the InChIKey of 1-[4-amino-2-[[6-amino-2-(2-aminopropanoylamino)hexanoyl]amino]-4-oxobutanoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is UCFSXFXCYXGSMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32N6O6/c1-10(20)15(26)22-11(5-2-3-7-19)16(27)23-12(9-14(21)25)17(28)24-8-4-6-13(24)18(29)30/h10-13H,2-9,19-20H2,1H3,(H2,21,25)(H,22,26)(H,23,27)(H,29,30).
What are the key properties of 1-[4-amino-2-[[6-amino-2-(2-aminopropanoylamino)hexanoyl]amino]-4-oxobutanoyl]pyrrolidine-2-carboxylic acid?
1-[4-amino-2-[[6-amino-2-(2-aminopropanoylamino)hexanoyl]amino]-4-oxobutanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 428.49 g/mol, XLogP of -2.62, 12 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-amino-2-[[6-amino-2-(2-aminopropanoylamino)hexanoyl]amino]-4-oxobutanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 18236994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).