1-[2-[[2-(2,6-diaminohexanoylamino)acetyl]amino]propanoyl]pyrrolidine-2-carboxylic acid

C16H29N5O5 — CID 18305100

IUPAC1-[2-[[2-(2,6-diaminohexanoylamino)acetyl]amino]propanoyl]pyrrolidine-2-carboxylic acid
SMILESCC(NC(=O)CNC(=O)C(N)CCCCN)C(=O)N1CCCC1C(=O)O
InChIInChI=1S/C16H29N5O5/c1-10(15(24)21-8-4-6-12(21)16(25)26)20-13(22)9-19-14(23)11(18)5-2-3-7-17/h10-12H,2-9,17-18H2,1H3,(H,19,23)(H,20,22)(H,25,26)
InChIKeyXOCBIYUYPJDQAD-UHFFFAOYSA-N
MW371.44 g/mol
LogP-1.86
Rot. Bonds10

About 1-[2-[[2-(2,6-diaminohexanoylamino)acetyl]amino]propanoyl]pyrrolidine-2-carboxylic acid

1-[2-[[2-(2,6-diaminohexanoylamino)acetyl]amino]propanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 18305100) has the molecular formula C16H29N5O5 and a molecular weight of 371.44 g/mol. Its IUPAC name is 1-[2-[[2-(2,6-diaminohexanoylamino)acetyl]amino]propanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[2-[[2-(2,6-diaminohexanoylamino)acetyl]amino]propanoyl]pyrrolidine-2-carboxylic acid
PubChem CID18305100
Molecular FormulaC16H29N5O5
Molecular Weight371.44 g/mol
Exact Mass371.22
IUPAC Name1-[2-[[2-(2,6-diaminohexanoylamino)acetyl]amino]propanoyl]pyrrolidine-2-carboxylic acid
SMILESCC(NC(=O)CNC(=O)C(N)CCCCN)C(=O)N1CCCC1C(=O)O
InChIInChI=1S/C16H29N5O5/c1-10(15(24)21-8-4-6-12(21)16(25)26)20-13(22)9-19-14(23)11(18)5-2-3-7-17/h10-12H,2-9,17-18H2,1H3,(H,19,23)(H,20,22)(H,25,26)
InChIKeyXOCBIYUYPJDQAD-UHFFFAOYSA-N
XLogP-1.86
TPSA167.85 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.44
LogP ≤ 5-1.86
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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)acetyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid
CID 18305174
1-[6-amino-2-[[2-(2-aminopropanoylamino)acetyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid
CID 18235595
(2S)-1-[(2S)-1-[(2S)-1-[(2S)-2-[[2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]acetyl]amino]propanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid
CID 175834823
(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-(2,6-diaminohexanoylamino)-4-methylpentanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid
CID 18306479
1-[2-[[2-(2,6-diaminohexanoylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxylic acid
CID 18310234
1-[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]acetyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxylic acid
CID 18479952
(2R)-1-(2,6-diaminohexanoyl)pyrrolidine-2-carboxylic acid
CID 67280679
1-[2-[[2-[[2-[[2-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid
CID 23320429
(2R)-1-[(2R)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid
CID 145456631
(2S)-1-[(2S)-2,6-diaminohexanoyl]pyrrolidine-2-carboxylic acid;hydrobromide
CID 131697995
1-[2-[[2-(2,6-diaminohexanoylamino)-4-methylpentanoyl]amino]acetyl]pyrrolidine-2-carboxylic acid
CID 18306420

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[2-(2,6-diaminohexanoylamino)acetyl]amino]propanoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[2-[[2-(2,6-diaminohexanoylamino)acetyl]amino]propanoyl]pyrrolidine-2-carboxylic acid (CID 18305100) is 1-[2-[[2-(2,6-diaminohexanoylamino)acetyl]amino]propanoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[2-[[2-(2,6-diaminohexanoylamino)acetyl]amino]propanoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[2-[[2-(2,6-diaminohexanoylamino)acetyl]amino]propanoyl]pyrrolidine-2-carboxylic acid is CC(NC(=O)CNC(=O)C(N)CCCCN)C(=O)N1CCCC1C(=O)O.
What is the InChIKey of 1-[2-[[2-(2,6-diaminohexanoylamino)acetyl]amino]propanoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is XOCBIYUYPJDQAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29N5O5/c1-10(15(24)21-8-4-6-12(21)16(25)26)20-13(22)9-19-14(23)11(18)5-2-3-7-17/h10-12H,2-9,17-18H2,1H3,(H,19,23)(H,20,22)(H,25,26).
What are the key properties of 1-[2-[[2-(2,6-diaminohexanoylamino)acetyl]amino]propanoyl]pyrrolidine-2-carboxylic acid?
1-[2-[[2-(2,6-diaminohexanoylamino)acetyl]amino]propanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 371.44 g/mol, XLogP of -1.86, 10 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[2-(2,6-diaminohexanoylamino)acetyl]amino]propanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 18305100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).