1-[2-[[2-(2,6-diaminohexanoylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxylic acid

C21H39N5O5 — CID 18310234

IUPAC1-[2-[[2-(2,6-diaminohexanoylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxylic acid
SMILESCC(C)C(NC(=O)C(N)CCCCN)C(=O)NC(C(=O)N1CCCC1C(=O)O)C(C)C
InChIInChI=1S/C21H39N5O5/c1-12(2)16(24-18(27)14(23)8-5-6-10-22)19(28)25-17(13(3)4)20(29)26-11-7-9-15(26)21(30)31/h12-17H,5-11,22-23H2,1-4H3,(H,24,27)(H,25,28)(H,30,31)
InChIKeyJJIHWNLKQDKMNJ-UHFFFAOYSA-N
MW441.57 g/mol
LogP-0.20
Rot. Bonds12

About 1-[2-[[2-(2,6-diaminohexanoylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxylic acid

1-[2-[[2-(2,6-diaminohexanoylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 18310234) has the molecular formula C21H39N5O5 and a molecular weight of 441.57 g/mol. Its IUPAC name is 1-[2-[[2-(2,6-diaminohexanoylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[2-[[2-(2,6-diaminohexanoylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxylic acid
PubChem CID18310234
Molecular FormulaC21H39N5O5
Molecular Weight441.57 g/mol
Exact Mass441.30
IUPAC Name1-[2-[[2-(2,6-diaminohexanoylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxylic acid
SMILESCC(C)C(NC(=O)C(N)CCCCN)C(=O)NC(C(=O)N1CCCC1C(=O)O)C(C)C
InChIInChI=1S/C21H39N5O5/c1-12(2)16(24-18(27)14(23)8-5-6-10-22)19(28)25-17(13(3)4)20(29)26-11-7-9-15(26)21(30)31/h12-17H,5-11,22-23H2,1-4H3,(H,24,27)(H,25,28)(H,30,31)
InChIKeyJJIHWNLKQDKMNJ-UHFFFAOYSA-N
XLogP-0.20
TPSA167.85 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.57
LogP ≤ 5-0.20
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-[2-[[2-(2,6-diaminohexanoylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxylic acid with MolForge

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Related Compounds

1-[6-amino-2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-methylbutanoyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid
CID 18744931
1-[1-[2-(2,6-diaminohexanoylamino)-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid
CID 18308938
6-amino-2-[[1-[2-(2,6-diaminohexanoylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]hexanoic acid
CID 18310131
1-[2-[[2-(2,6-diaminohexanoylamino)-3-phenylpropanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxylic acid
CID 18307843
1-[6-amino-2-[[2-(2,6-diaminohexanoylamino)-3-methylpentanoyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid
CID 18306101
1-[2-[[2-(2,6-diaminohexanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxylic acid
CID 18309836
(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2,6-diaminohexanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid
CID 102236985
1-[2-[(2-amino-3-hydroxypropanoyl)amino]-3-methylbutanoyl]pyrrolidine-2-carboxylic acid
CID 18224166
(2R)-1-[(2R)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid
CID 145456631
1-[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carboxylic acid
CID 18484688
1-[2-[[2-(2,6-diaminohexanoylamino)-4-methylpentanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid
CID 18306479
(2S,4R)-1-[(2S)-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 175915457

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[2-(2,6-diaminohexanoylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[2-[[2-(2,6-diaminohexanoylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxylic acid (CID 18310234) is 1-[2-[[2-(2,6-diaminohexanoylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[2-[[2-(2,6-diaminohexanoylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[2-[[2-(2,6-diaminohexanoylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxylic acid is CC(C)C(NC(=O)C(N)CCCCN)C(=O)NC(C(=O)N1CCCC1C(=O)O)C(C)C.
What is the InChIKey of 1-[2-[[2-(2,6-diaminohexanoylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is JJIHWNLKQDKMNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H39N5O5/c1-12(2)16(24-18(27)14(23)8-5-6-10-22)19(28)25-17(13(3)4)20(29)26-11-7-9-15(26)21(30)31/h12-17H,5-11,22-23H2,1-4H3,(H,24,27)(H,25,28)(H,30,31).
What are the key properties of 1-[2-[[2-(2,6-diaminohexanoylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxylic acid?
1-[2-[[2-(2,6-diaminohexanoylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 441.57 g/mol, XLogP of -0.20, 12 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[2-(2,6-diaminohexanoylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 18310234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).