1-[2-[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]propanoylamino]-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid

C28H33N5O5 — CID 19942326

IUPAC1-[2-[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]propanoylamino]-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid
SMILESCC(NC(=O)C(N)Cc1c[nH]c2ccccc12)C(=O)NC(Cc1ccccc1)C(=O)N1CCCC1C(=O)O
InChIInChI=1S/C28H33N5O5/c1-17(31-26(35)21(29)15-19-16-30-22-11-6-5-10-20(19)22)25(34)32-23(14-18-8-3-2-4-9-18)27(36)33-13-7-12-24(33)28(37)38/h2-6,8-11,16-17,21,23-24,30H,7,12-15,29H2,1H3,(H,31,35)(H,32,34)(H,37,38)
InChIKeyUJNHTLOBQWCILF-UHFFFAOYSA-N
MW519.60 g/mol
LogP1.35
Rot. Bonds10

About 1-[2-[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]propanoylamino]-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid

1-[2-[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]propanoylamino]-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 19942326) has the molecular formula C28H33N5O5 and a molecular weight of 519.60 g/mol. Its IUPAC name is 1-[2-[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]propanoylamino]-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[2-[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]propanoylamino]-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid
PubChem CID19942326
Molecular FormulaC28H33N5O5
Molecular Weight519.60 g/mol
Exact Mass519.25
IUPAC Name1-[2-[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]propanoylamino]-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid
SMILESCC(NC(=O)C(N)Cc1c[nH]c2ccccc12)C(=O)NC(Cc1ccccc1)C(=O)N1CCCC1C(=O)O
InChIInChI=1S/C28H33N5O5/c1-17(31-26(35)21(29)15-19-16-30-22-11-6-5-10-20(19)22)25(34)32-23(14-18-8-3-2-4-9-18)27(36)33-13-7-12-24(33)28(37)38/h2-6,8-11,16-17,21,23-24,30H,7,12-15,29H2,1H3,(H,31,35)(H,32,34)(H,37,38)
InChIKeyUJNHTLOBQWCILF-UHFFFAOYSA-N
XLogP1.35
TPSA157.62 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.60
LogP ≤ 51.35
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2-[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]propanoylamino]-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid
CID 19942146
(2R)-1-[(2S)-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carboxylic acid
CID 175742269
1-[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid
CID 19949235
1-[5-amino-2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carboxylic acid
CID 19947360
1-[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid
CID 19949435
1-[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]pyrrolidine-2-carboxylic acid
CID 19943320
(2R)-1-[(2S)-5-amino-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carboxylic acid
CID 145458347
1-[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-carboxypropanoyl]pyrrolidine-2-carboxylic acid
CID 19949295
(2S)-1-[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]pyrrolidine-2-carboxylic acid
CID 51353543
1-[4-amino-2-[[4-amino-2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]amino]-4-oxobutanoyl]pyrrolidine-2-carboxylic acid
CID 19942900
1-[2-[[2-(2-aminopropanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carboxylic acid
CID 18240079
1-[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-carboxypropanoyl]pyrrolidine-2-carboxylic acid
CID 19948495

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]propanoylamino]-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[2-[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]propanoylamino]-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid (CID 19942326) is 1-[2-[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]propanoylamino]-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[2-[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]propanoylamino]-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[2-[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]propanoylamino]-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid is CC(NC(=O)C(N)Cc1c[nH]c2ccccc12)C(=O)NC(Cc1ccccc1)C(=O)N1CCCC1C(=O)O.
What is the InChIKey of 1-[2-[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]propanoylamino]-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is UJNHTLOBQWCILF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N5O5/c1-17(31-26(35)21(29)15-19-16-30-22-11-6-5-10-20(19)22)25(34)32-23(14-18-8-3-2-4-9-18)27(36)33-13-7-12-24(33)28(37)38/h2-6,8-11,16-17,21,23-24,30H,7,12-15,29H2,1H3,(H,31,35)(H,32,34)(H,37,38).
What are the key properties of 1-[2-[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]propanoylamino]-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid?
1-[2-[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]propanoylamino]-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 519.60 g/mol, XLogP of 1.35, 10 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]propanoylamino]-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 19942326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).