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

C23H31N5O6 — CID 18239283

IUPAC1-[2-[[2-(2-aminopropanoylamino)-3-hydroxybutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carboxylic acid
SMILESCC(N)C(=O)NC(C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)N1CCCC1C(=O)O)C(C)O
InChIInChI=1S/C23H31N5O6/c1-12(24)20(30)27-19(13(2)29)21(31)26-17(22(32)28-9-5-8-18(28)23(33)34)10-14-11-25-16-7-4-3-6-15(14)16/h3-4,6-7,11-13,17-19,25,29H,5,8-10,24H2,1-2H3,(H,26,31)(H,27,30)(H,33,34)
InChIKeyITYDOQHBSUJZPG-UHFFFAOYSA-N
MW473.53 g/mol
LogP-0.52
Rot. Bonds9

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

1-[2-[[2-(2-aminopropanoylamino)-3-hydroxybutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 18239283) has the molecular formula C23H31N5O6 and a molecular weight of 473.53 g/mol. Its IUPAC name is 1-[2-[[2-(2-aminopropanoylamino)-3-hydroxybutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[2-[[2-(2-aminopropanoylamino)-3-hydroxybutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carboxylic acid
PubChem CID18239283
Molecular FormulaC23H31N5O6
Molecular Weight473.53 g/mol
Exact Mass473.23
IUPAC Name1-[2-[[2-(2-aminopropanoylamino)-3-hydroxybutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carboxylic acid
SMILESCC(N)C(=O)NC(C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)N1CCCC1C(=O)O)C(C)O
InChIInChI=1S/C23H31N5O6/c1-12(24)20(30)27-19(13(2)29)21(31)26-17(22(32)28-9-5-8-18(28)23(33)34)10-14-11-25-16-7-4-3-6-15(14)16/h3-4,6-7,11-13,17-19,25,29H,5,8-10,24H2,1-2H3,(H,26,31)(H,27,30)(H,33,34)
InChIKeyITYDOQHBSUJZPG-UHFFFAOYSA-N
XLogP-0.52
TPSA177.85 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.53
LogP ≤ 5-0.52
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

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Related Compounds

1-[2-[[2-(2-aminopropanoylamino)-3-carboxypropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carboxylic acid
CID 18234128
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-aminopropanoylamino)-3-sulfanylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carboxylic acid
CID 18234528
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-[4-amino-2-[[2-(2-aminopropanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]pyrrolidine-2-carboxylic acid
CID 18239382
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]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carboxylic acid
CID 19946369
(2S)-1-[(2S)-1-[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid
CID 175984034
2-[[1-[2-(2-aminopropanoylamino)-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carbonyl]amino]acetic acid
CID 18239612
(2S)-1-[(2S)-1-[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid
CID 10101090
1-[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carboxylic acid
CID 19941050
1-[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-carboxybutanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carboxylic acid
CID 19944378

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[2-(2-aminopropanoylamino)-3-hydroxybutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[2-[[2-(2-aminopropanoylamino)-3-hydroxybutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carboxylic acid (CID 18239283) is 1-[2-[[2-(2-aminopropanoylamino)-3-hydroxybutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[2-[[2-(2-aminopropanoylamino)-3-hydroxybutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[2-[[2-(2-aminopropanoylamino)-3-hydroxybutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carboxylic acid is CC(N)C(=O)NC(C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)N1CCCC1C(=O)O)C(C)O.
What is the InChIKey of 1-[2-[[2-(2-aminopropanoylamino)-3-hydroxybutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is ITYDOQHBSUJZPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N5O6/c1-12(24)20(30)27-19(13(2)29)21(31)26-17(22(32)28-9-5-8-18(28)23(33)34)10-14-11-25-16-7-4-3-6-15(14)16/h3-4,6-7,11-13,17-19,25,29H,5,8-10,24H2,1-2H3,(H,26,31)(H,27,30)(H,33,34).
What are the key properties of 1-[2-[[2-(2-aminopropanoylamino)-3-hydroxybutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carboxylic acid?
1-[2-[[2-(2-aminopropanoylamino)-3-hydroxybutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 473.53 g/mol, XLogP of -0.52, 9 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[2-(2-aminopropanoylamino)-3-hydroxybutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 18239283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).