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

C25H39N5O5 — CID 18307843

IUPAC1-[2-[[2-(2,6-diaminohexanoylamino)-3-phenylpropanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxylic acid
SMILESCC(C)C(NC(=O)C(Cc1ccccc1)NC(=O)C(N)CCCCN)C(=O)N1CCCC1C(=O)O
InChIInChI=1S/C25H39N5O5/c1-16(2)21(24(33)30-14-8-12-20(30)25(34)35)29-23(32)19(15-17-9-4-3-5-10-17)28-22(31)18(27)11-6-7-13-26/h3-5,9-10,16,18-21H,6-8,11-15,26-27H2,1-2H3,(H,28,31)(H,29,32)(H,34,35)
InChIKeyIJBTZAJJUXIYJL-UHFFFAOYSA-N
MW489.62 g/mol
LogP0.39
Rot. Bonds13

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

1-[2-[[2-(2,6-diaminohexanoylamino)-3-phenylpropanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 18307843) has the molecular formula C25H39N5O5 and a molecular weight of 489.62 g/mol. Its IUPAC name is 1-[2-[[2-(2,6-diaminohexanoylamino)-3-phenylpropanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[2-[[2-(2,6-diaminohexanoylamino)-3-phenylpropanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxylic acid
PubChem CID18307843
Molecular FormulaC25H39N5O5
Molecular Weight489.62 g/mol
Exact Mass489.30
IUPAC Name1-[2-[[2-(2,6-diaminohexanoylamino)-3-phenylpropanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxylic acid
SMILESCC(C)C(NC(=O)C(Cc1ccccc1)NC(=O)C(N)CCCCN)C(=O)N1CCCC1C(=O)O
InChIInChI=1S/C25H39N5O5/c1-16(2)21(24(33)30-14-8-12-20(30)25(34)35)29-23(32)19(15-17-9-4-3-5-10-17)28-22(31)18(27)11-6-7-13-26/h3-5,9-10,16,18-21H,6-8,11-15,26-27H2,1-2H3,(H,28,31)(H,29,32)(H,34,35)
InChIKeyIJBTZAJJUXIYJL-UHFFFAOYSA-N
XLogP0.39
TPSA167.85 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.62
LogP ≤ 50.39
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)-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxylic acid
CID 18309836
1-[2-(2,6-diaminohexanoylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid
CID 18222566
1-[2-[[2-(2,6-diaminohexanoylamino)-4-methylpentanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid
CID 18306538
1-[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxylic acid
CID 18742695
1-[2-[[2-(2,6-diaminohexanoylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxylic acid
CID 18310234
1-[2-[[6-amino-2-[(2-amino-4-methylpentanoyl)amino]hexanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid
CID 18299015
(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-amino-4-carboxybutanoyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-carboxybutanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxylic acid
CID 10191540
1-[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxylic acid
CID 22700166
(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid
CID 10168445
1-[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxylic acid
CID 18744691
1-[4-carboxy-2-[[2-(2,6-diaminohexanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]butanoyl]pyrrolidine-2-carboxylic acid
CID 18309556
1-[2-[2-(2,6-diaminohexanoylamino)propanoylamino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carboxylic acid
CID 18302694

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[2-(2,6-diaminohexanoylamino)-3-phenylpropanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[2-[[2-(2,6-diaminohexanoylamino)-3-phenylpropanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxylic acid (CID 18307843) is 1-[2-[[2-(2,6-diaminohexanoylamino)-3-phenylpropanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[2-[[2-(2,6-diaminohexanoylamino)-3-phenylpropanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[2-[[2-(2,6-diaminohexanoylamino)-3-phenylpropanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxylic acid is CC(C)C(NC(=O)C(Cc1ccccc1)NC(=O)C(N)CCCCN)C(=O)N1CCCC1C(=O)O.
What is the InChIKey of 1-[2-[[2-(2,6-diaminohexanoylamino)-3-phenylpropanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is IJBTZAJJUXIYJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H39N5O5/c1-16(2)21(24(33)30-14-8-12-20(30)25(34)35)29-23(32)19(15-17-9-4-3-5-10-17)28-22(31)18(27)11-6-7-13-26/h3-5,9-10,16,18-21H,6-8,11-15,26-27H2,1-2H3,(H,28,31)(H,29,32)(H,34,35).
What are the key properties of 1-[2-[[2-(2,6-diaminohexanoylamino)-3-phenylpropanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxylic acid?
1-[2-[[2-(2,6-diaminohexanoylamino)-3-phenylpropanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 489.62 g/mol, XLogP of 0.39, 13 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-phenylpropanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 18307843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).