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

C23H29N5O7 — CID 18234128

IUPAC1-[2-[[2-(2-aminopropanoylamino)-3-carboxypropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carboxylic acid
SMILESCC(N)C(=O)NC(CC(=O)O)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)N1CCCC1C(=O)O
InChIInChI=1S/C23H29N5O7/c1-12(24)20(31)26-16(10-19(29)30)21(32)27-17(22(33)28-8-4-7-18(28)23(34)35)9-13-11-25-15-6-3-2-5-14(13)15/h2-3,5-6,11-12,16-18,25H,4,7-10,24H2,1H3,(H,26,31)(H,27,32)(H,29,30)(H,34,35)
InChIKeyXXSLSTVSROPPOK-UHFFFAOYSA-N
MW487.51 g/mol
LogP-0.42
Rot. Bonds10

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

1-[2-[[2-(2-aminopropanoylamino)-3-carboxypropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 18234128) has the molecular formula C23H29N5O7 and a molecular weight of 487.51 g/mol. Its IUPAC name is 1-[2-[[2-(2-aminopropanoylamino)-3-carboxypropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[2-[[2-(2-aminopropanoylamino)-3-carboxypropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carboxylic acid
PubChem CID18234128
Molecular FormulaC23H29N5O7
Molecular Weight487.51 g/mol
Exact Mass487.21
IUPAC Name1-[2-[[2-(2-aminopropanoylamino)-3-carboxypropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carboxylic acid
SMILESCC(N)C(=O)NC(CC(=O)O)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)N1CCCC1C(=O)O
InChIInChI=1S/C23H29N5O7/c1-12(24)20(31)26-16(10-19(29)30)21(32)27-17(22(33)28-8-4-7-18(28)23(34)35)9-13-11-25-15-6-3-2-5-14(13)15/h2-3,5-6,11-12,16-18,25H,4,7-10,24H2,1H3,(H,26,31)(H,27,32)(H,29,30)(H,34,35)
InChIKeyXXSLSTVSROPPOK-UHFFFAOYSA-N
XLogP-0.42
TPSA194.92 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.51
LogP ≤ 5-0.42
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

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Related Compounds

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-aminopropanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]pyrrolidine-2-carboxylic acid
CID 18239382
1-[2-[[2-(2-aminopropanoylamino)-3-hydroxybutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carboxylic acid
CID 18239283
1-[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-carboxypropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carboxylic acid
CID 18256037
1-[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]pyrrolidine-2-carboxylic acid
CID 19943320
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-carboxypropanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid
CID 18253503
2-[[1-[2-(2-aminopropanoylamino)-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carbonyl]amino]acetic acid
CID 18239612
1-[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-4-carboxybutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carboxylic acid
CID 18264793
(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-carboxypropanoyl]pyrrolidine-2-carboxylic acid
CID 46175766
(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
1-[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carboxylic acid
CID 18253602

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[2-(2-aminopropanoylamino)-3-carboxypropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[2-[[2-(2-aminopropanoylamino)-3-carboxypropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carboxylic acid (CID 18234128) is 1-[2-[[2-(2-aminopropanoylamino)-3-carboxypropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[2-[[2-(2-aminopropanoylamino)-3-carboxypropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[2-[[2-(2-aminopropanoylamino)-3-carboxypropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carboxylic acid is CC(N)C(=O)NC(CC(=O)O)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)N1CCCC1C(=O)O.
What is the InChIKey of 1-[2-[[2-(2-aminopropanoylamino)-3-carboxypropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is XXSLSTVSROPPOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5O7/c1-12(24)20(31)26-16(10-19(29)30)21(32)27-17(22(33)28-8-4-7-18(28)23(34)35)9-13-11-25-15-6-3-2-5-14(13)15/h2-3,5-6,11-12,16-18,25H,4,7-10,24H2,1H3,(H,26,31)(H,27,32)(H,29,30)(H,34,35).
What are the key properties of 1-[2-[[2-(2-aminopropanoylamino)-3-carboxypropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carboxylic acid?
1-[2-[[2-(2-aminopropanoylamino)-3-carboxypropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 487.51 g/mol, XLogP of -0.42, 10 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-carboxypropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 18234128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).