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

C20H30N4O4 — CID 18222566

IUPAC1-[2-(2,6-diaminohexanoylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid
SMILESNCCCCC(N)C(=O)NC(Cc1ccccc1)C(=O)N1CCCC1C(=O)O
InChIInChI=1S/C20H30N4O4/c21-11-5-4-9-15(22)18(25)23-16(13-14-7-2-1-3-8-14)19(26)24-12-6-10-17(24)20(27)28/h1-3,7-8,15-17H,4-6,9-13,21-22H2,(H,23,25)(H,27,28)
InChIKeyAEIIJFBQVGYVEV-UHFFFAOYSA-N
MW390.48 g/mol
LogP0.25
Rot. Bonds10

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

1-[2-(2,6-diaminohexanoylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 18222566) has the molecular formula C20H30N4O4 and a molecular weight of 390.48 g/mol. Its IUPAC name is 1-[2-(2,6-diaminohexanoylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[2-(2,6-diaminohexanoylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid
PubChem CID18222566
Molecular FormulaC20H30N4O4
Molecular Weight390.48 g/mol
Exact Mass390.23
IUPAC Name1-[2-(2,6-diaminohexanoylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid
SMILESNCCCCC(N)C(=O)NC(Cc1ccccc1)C(=O)N1CCCC1C(=O)O
InChIInChI=1S/C20H30N4O4/c21-11-5-4-9-15(22)18(25)23-16(13-14-7-2-1-3-8-14)19(26)24-12-6-10-17(24)20(27)28/h1-3,7-8,15-17H,4-6,9-13,21-22H2,(H,23,25)(H,27,28)
InChIKeyAEIIJFBQVGYVEV-UHFFFAOYSA-N
XLogP0.25
TPSA138.75 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.48
LogP ≤ 50.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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]-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid
CID 18306538
1-[2-[[6-amino-2-[(2-amino-4-methylpentanoyl)amino]hexanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid
CID 18299015
1-[2-[[2-(2,6-diaminohexanoylamino)-3-phenylpropanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxylic acid
CID 18307843
1-[2-[[2-(2,6-diaminohexanoylamino)-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carboxylic acid
CID 18308619
(2R)-1-[(2S)-2-[[(2S)-2-amino-4-carboxybutanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid
CID 145455469
1-[2-[2-(2,6-diaminohexanoylamino)propanoylamino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carboxylic acid
CID 18302694
2-[[1-[2-(2,6-diaminohexanoylamino)-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid
CID 18307739
1-[4-carboxy-2-[[2-(2,6-diaminohexanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]butanoyl]pyrrolidine-2-carboxylic acid
CID 18309556
1-[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid
CID 18245950
(2R)-1-[(2S)-6-amino-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid
CID 145458710
(2R)-1-[(2R)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid
CID 145456631
(2S)-1-[(2S)-2-[[(2R)-4-amino-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]butanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid
CID 10792204

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,6-diaminohexanoylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[2-(2,6-diaminohexanoylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid (CID 18222566) is 1-[2-(2,6-diaminohexanoylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[2-(2,6-diaminohexanoylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[2-(2,6-diaminohexanoylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid is NCCCCC(N)C(=O)NC(Cc1ccccc1)C(=O)N1CCCC1C(=O)O.
What is the InChIKey of 1-[2-(2,6-diaminohexanoylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is AEIIJFBQVGYVEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N4O4/c21-11-5-4-9-15(22)18(25)23-16(13-14-7-2-1-3-8-14)19(26)24-12-6-10-17(24)20(27)28/h1-3,7-8,15-17H,4-6,9-13,21-22H2,(H,23,25)(H,27,28).
What are the key properties of 1-[2-(2,6-diaminohexanoylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid?
1-[2-(2,6-diaminohexanoylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 390.48 g/mol, XLogP of 0.25, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,6-diaminohexanoylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 18222566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).