1-[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-carboxybutanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carboxylic acid

C25H33N5O8 — CID 19944378

IUPAC1-[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-carboxybutanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carboxylic acid
SMILESCC(O)C(NC(=O)C(CCC(=O)O)NC(=O)C(N)Cc1c[nH]c2ccccc12)C(=O)N1CCCC1C(=O)O
InChIInChI=1S/C25H33N5O8/c1-13(31)21(24(36)30-10-4-7-19(30)25(37)38)29-23(35)18(8-9-20(32)33)28-22(34)16(26)11-14-12-27-17-6-3-2-5-15(14)17/h2-3,5-6,12-13,16,18-19,21,27,31H,4,7-11,26H2,1H3,(H,28,34)(H,29,35)(H,32,33)(H,37,38)
InChIKeyWCEJSUGYVPBMDV-UHFFFAOYSA-N
MW531.57 g/mol
LogP-0.67
Rot. Bonds12

About 1-[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-carboxybutanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carboxylic acid

1-[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-carboxybutanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 19944378) has the molecular formula C25H33N5O8 and a molecular weight of 531.57 g/mol. Its IUPAC name is 1-[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-carboxybutanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-carboxybutanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carboxylic acid
PubChem CID19944378
Molecular FormulaC25H33N5O8
Molecular Weight531.57 g/mol
Exact Mass531.23
IUPAC Name1-[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-carboxybutanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carboxylic acid
SMILESCC(O)C(NC(=O)C(CCC(=O)O)NC(=O)C(N)Cc1c[nH]c2ccccc12)C(=O)N1CCCC1C(=O)O
InChIInChI=1S/C25H33N5O8/c1-13(31)21(24(36)30-10-4-7-19(30)25(37)38)29-23(35)18(8-9-20(32)33)28-22(34)16(26)11-14-12-27-17-6-3-2-5-15(14)17/h2-3,5-6,12-13,16,18-19,21,27,31H,4,7-11,26H2,1H3,(H,28,34)(H,29,35)(H,32,33)(H,37,38)
InChIKeyWCEJSUGYVPBMDV-UHFFFAOYSA-N
XLogP-0.67
TPSA215.15 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.57
LogP ≤ 5-0.67
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

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Related Compounds

1-[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carboxylic acid
CID 19946369
1-[2-[[5-amino-2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxylic acid
CID 19944837
1-[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-carboxypropanoyl]pyrrolidine-2-carboxylic acid
CID 19948495
1-[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-carboxypropanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carboxylic acid
CID 19943440
1-[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-4-carboxybutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carboxylic acid
CID 18264793
4-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-5-[2-[(1-carboxy-2-hydroxypropyl)carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid
CID 19944340
1-[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxylic acid
CID 19947220
1-[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]pyrrolidine-2-carboxylic acid
CID 19943320
1-[4-amino-2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-4-oxobutanoyl]pyrrolidine-2-carboxylic acid
CID 19948475
1-[5-amino-2-[[5-amino-2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carboxylic acid
CID 19944578
5-amino-2-[[1-[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoic acid
CID 19948707
(2R)-1-[(2S)-5-amino-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carboxylic acid
CID 145458347

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-carboxybutanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-carboxybutanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carboxylic acid (CID 19944378) is 1-[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-carboxybutanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-carboxybutanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-carboxybutanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carboxylic acid is CC(O)C(NC(=O)C(CCC(=O)O)NC(=O)C(N)Cc1c[nH]c2ccccc12)C(=O)N1CCCC1C(=O)O.
What is the InChIKey of 1-[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-carboxybutanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is WCEJSUGYVPBMDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N5O8/c1-13(31)21(24(36)30-10-4-7-19(30)25(37)38)29-23(35)18(8-9-20(32)33)28-22(34)16(26)11-14-12-27-17-6-3-2-5-15(14)17/h2-3,5-6,12-13,16,18-19,21,27,31H,4,7-11,26H2,1H3,(H,28,34)(H,29,35)(H,32,33)(H,37,38).
What are the key properties of 1-[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-carboxybutanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carboxylic acid?
1-[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-carboxybutanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 531.57 g/mol, XLogP of -0.67, 12 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-carboxybutanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 19944378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).