2-[[5-amino-2-[[2-(2-aminopropanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoyl]amino]butanedioic acid

C23H30N6O8 — CID 18239451

IUPAC2-[[5-amino-2-[[2-(2-aminopropanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoyl]amino]butanedioic acid
SMILESCC(N)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(CCC(N)=O)C(=O)NC(CC(=O)O)C(=O)O
InChIInChI=1S/C23H30N6O8/c1-11(24)20(33)28-16(8-12-10-26-14-5-3-2-4-13(12)14)22(35)27-15(6-7-18(25)30)21(34)29-17(23(36)37)9-19(31)32/h2-5,10-11,15-17,26H,6-9,24H2,1H3,(H2,25,30)(H,27,35)(H,28,33)(H,29,34)(H,31,32)(H,36,37)
InChIKeyHMFLGBQYLQPLBE-UHFFFAOYSA-N
MW518.53 g/mol
LogP-1.66
Rot. Bonds14

About 2-[[5-amino-2-[[2-(2-aminopropanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoyl]amino]butanedioic acid

2-[[5-amino-2-[[2-(2-aminopropanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoyl]amino]butanedioic acid (PubChem CID 18239451) has the molecular formula C23H30N6O8 and a molecular weight of 518.53 g/mol. Its IUPAC name is 2-[[5-amino-2-[[2-(2-aminopropanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoyl]amino]butanedioic acid.

Molecular Properties

Compound Name2-[[5-amino-2-[[2-(2-aminopropanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoyl]amino]butanedioic acid
PubChem CID18239451
Molecular FormulaC23H30N6O8
Molecular Weight518.53 g/mol
Exact Mass518.21
IUPAC Name2-[[5-amino-2-[[2-(2-aminopropanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoyl]amino]butanedioic acid
SMILESCC(N)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(CCC(N)=O)C(=O)NC(CC(=O)O)C(=O)O
InChIInChI=1S/C23H30N6O8/c1-11(24)20(33)28-16(8-12-10-26-14-5-3-2-4-13(12)14)22(35)27-15(6-7-18(25)30)21(34)29-17(23(36)37)9-19(31)32/h2-5,10-11,15-17,26H,6-9,24H2,1H3,(H2,25,30)(H,27,35)(H,28,33)(H,29,34)(H,31,32)(H,36,37)
InChIKeyHMFLGBQYLQPLBE-UHFFFAOYSA-N
XLogP-1.66
TPSA246.80 Ų
H-Bond Donors8
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.53
LogP ≤ 5-1.66
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 107

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Related Compounds

5-amino-2-[[5-amino-2-[[2-(2-aminopropanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoic acid
CID 18239454
5-amino-2-[[2-[[2-(2-aminopropanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoic acid
CID 18239671
2-[[2-(2-aminopropanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]butanedioic acid
CID 18218546
2-[[2-[[2-(2-aminopropanoylamino)-3-carboxypropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]butanedioic acid
CID 18234117
(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoic acid
CID 145453689
(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-carboxybutanoyl]amino]acetyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]butanedioic acid
CID 10234406
5-amino-2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-carboxypropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoic acid
CID 18746639
2-[[5-amino-2-[[2-(2-aminopropanoylamino)-3-hydroxybutanoyl]amino]-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 18239066
2-[[2-[[2-(2-aminopropanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]-4-carboxybutanoyl]amino]-4-methylpentanoic acid
CID 18239438
5-amino-2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-carboxypropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoic acid
CID 18248047
2-[[2-[[5-amino-2-(2,6-diaminohexanoylamino)-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]butanedioic acid
CID 18305029
4-amino-2-[[6-amino-2-[[2-(2-aminopropanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-4-oxobutanoic acid
CID 18239548

Frequently Asked Questions

What is the IUPAC name of 2-[[5-amino-2-[[2-(2-aminopropanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoyl]amino]butanedioic acid?
The IUPAC name of 2-[[5-amino-2-[[2-(2-aminopropanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoyl]amino]butanedioic acid (CID 18239451) is 2-[[5-amino-2-[[2-(2-aminopropanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoyl]amino]butanedioic acid.
What is the SMILES notation for 2-[[5-amino-2-[[2-(2-aminopropanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoyl]amino]butanedioic acid?
The canonical SMILES for 2-[[5-amino-2-[[2-(2-aminopropanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoyl]amino]butanedioic acid is CC(N)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(CCC(N)=O)C(=O)NC(CC(=O)O)C(=O)O.
What is the InChIKey of 2-[[5-amino-2-[[2-(2-aminopropanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoyl]amino]butanedioic acid?
The InChIKey is HMFLGBQYLQPLBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N6O8/c1-11(24)20(33)28-16(8-12-10-26-14-5-3-2-4-13(12)14)22(35)27-15(6-7-18(25)30)21(34)29-17(23(36)37)9-19(31)32/h2-5,10-11,15-17,26H,6-9,24H2,1H3,(H2,25,30)(H,27,35)(H,28,33)(H,29,34)(H,31,32)(H,36,37).
What are the key properties of 2-[[5-amino-2-[[2-(2-aminopropanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoyl]amino]butanedioic acid?
2-[[5-amino-2-[[2-(2-aminopropanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoyl]amino]butanedioic acid has a molecular weight of 518.53 g/mol, XLogP of -1.66, 14 rotatable bonds, 8 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-amino-2-[[2-(2-aminopropanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoyl]amino]butanedioic acid is sourced from PubChem (CID 18239451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).