2-[[1-[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoic acid

C22H29N5O6 — CID 19945137

IUPAC2-[[1-[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoic acid
SMILESCC(O)C(NC(=O)C1CCCN1C(=O)CNC(=O)C(N)Cc1c[nH]c2ccccc12)C(=O)O
InChIInChI=1S/C22H29N5O6/c1-12(28)19(22(32)33)26-21(31)17-7-4-8-27(17)18(29)11-25-20(30)15(23)9-13-10-24-16-6-3-2-5-14(13)16/h2-3,5-6,10,12,15,17,19,24,28H,4,7-9,11,23H2,1H3,(H,25,30)(H,26,31)(H,32,33)
InChIKeyPACYUGNTNQFWLX-UHFFFAOYSA-N
MW459.50 g/mol
LogP-0.90
Rot. Bonds9

About 2-[[1-[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoic acid

2-[[1-[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoic acid (PubChem CID 19945137) has the molecular formula C22H29N5O6 and a molecular weight of 459.50 g/mol. Its IUPAC name is 2-[[1-[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoic acid.

Molecular Properties

Compound Name2-[[1-[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoic acid
PubChem CID19945137
Molecular FormulaC22H29N5O6
Molecular Weight459.50 g/mol
Exact Mass459.21
IUPAC Name2-[[1-[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoic acid
SMILESCC(O)C(NC(=O)C1CCCN1C(=O)CNC(=O)C(N)Cc1c[nH]c2ccccc12)C(=O)O
InChIInChI=1S/C22H29N5O6/c1-12(28)19(22(32)33)26-21(31)17-7-4-8-27(17)18(29)11-25-20(30)15(23)9-13-10-24-16-6-3-2-5-14(13)16/h2-3,5-6,10,12,15,17,19,24,28H,4,7-9,11,23H2,1H3,(H,25,30)(H,26,31)(H,32,33)
InChIKeyPACYUGNTNQFWLX-UHFFFAOYSA-N
XLogP-0.90
TPSA177.85 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.50
LogP ≤ 5-0.90
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Analyze 2-[[1-[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoic acid with MolForge

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Related Compounds

2-[[1-[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoic acid
CID 19945130
2-[[2-[[1-[2-amino-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoic acid
CID 19948018
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
(2S)-2-[[(2S)-1-[2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 10119174
2-[[1-[2-[(2-amino-3-methylpentanoyl)amino]-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoic acid
CID 18298492
(2S)-2-[[(2S)-1-[(2S)-6-amino-2-[[2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoic acid
CID 175722020
1-[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]propanoyl]pyrrolidine-2-carboxylic acid
CID 19944857
2-[[1-[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoic acid
CID 19945939
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
2-[[2-[[1-[2-amino-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-methylbutanoic acid
CID 19947781
6-amino-2-[[1-[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]hexanoic acid
CID 19948712
2-[[2-[[1-(2-amino-3-hydroxybutanoyl)pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 18751081

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoic acid?
The IUPAC name of 2-[[1-[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoic acid (CID 19945137) is 2-[[1-[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoic acid.
What is the SMILES notation for 2-[[1-[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoic acid?
The canonical SMILES for 2-[[1-[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoic acid is CC(O)C(NC(=O)C1CCCN1C(=O)CNC(=O)C(N)Cc1c[nH]c2ccccc12)C(=O)O.
What is the InChIKey of 2-[[1-[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoic acid?
The InChIKey is PACYUGNTNQFWLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N5O6/c1-12(28)19(22(32)33)26-21(31)17-7-4-8-27(17)18(29)11-25-20(30)15(23)9-13-10-24-16-6-3-2-5-14(13)16/h2-3,5-6,10,12,15,17,19,24,28H,4,7-9,11,23H2,1H3,(H,25,30)(H,26,31)(H,32,33).
What are the key properties of 2-[[1-[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoic acid?
2-[[1-[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoic acid has a molecular weight of 459.50 g/mol, XLogP of -0.90, 9 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoic acid is sourced from PubChem (CID 19945137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).