2-[[1-[2-[(2,5-diamino-5-oxopentanoyl)amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoic acid

C24H32N6O6 — CID 22700866

IUPAC2-[[1-[2-[(2,5-diamino-5-oxopentanoyl)amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoic acid
SMILESCC(NC(=O)C(N)CCC(N)=O)C(=O)N1CCCC1C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O
InChIInChI=1S/C24H32N6O6/c1-13(28-21(32)16(25)8-9-20(26)31)23(34)30-10-4-7-19(30)22(33)29-18(24(35)36)11-14-12-27-17-6-3-2-5-15(14)17/h2-3,5-6,12-13,16,18-19,27H,4,7-11,25H2,1H3,(H2,26,31)(H,28,32)(H,29,33)(H,35,36)
InChIKeyUXXWGJQDHQSVIE-UHFFFAOYSA-N
MW500.56 g/mol
LogP-0.63
Rot. Bonds11

About 2-[[1-[2-[(2,5-diamino-5-oxopentanoyl)amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoic acid

2-[[1-[2-[(2,5-diamino-5-oxopentanoyl)amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoic acid (PubChem CID 22700866) has the molecular formula C24H32N6O6 and a molecular weight of 500.56 g/mol. Its IUPAC name is 2-[[1-[2-[(2,5-diamino-5-oxopentanoyl)amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoic acid.

Molecular Properties

Compound Name2-[[1-[2-[(2,5-diamino-5-oxopentanoyl)amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoic acid
PubChem CID22700866
Molecular FormulaC24H32N6O6
Molecular Weight500.56 g/mol
Exact Mass500.24
IUPAC Name2-[[1-[2-[(2,5-diamino-5-oxopentanoyl)amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoic acid
SMILESCC(NC(=O)C(N)CCC(N)=O)C(=O)N1CCCC1C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O
InChIInChI=1S/C24H32N6O6/c1-13(28-21(32)16(25)8-9-20(26)31)23(34)30-10-4-7-19(30)22(33)29-18(24(35)36)11-14-12-27-17-6-3-2-5-15(14)17/h2-3,5-6,12-13,16,18-19,27H,4,7-11,25H2,1H3,(H2,26,31)(H,28,32)(H,29,33)(H,35,36)
InChIKeyUXXWGJQDHQSVIE-UHFFFAOYSA-N
XLogP-0.63
TPSA200.71 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.56
LogP ≤ 5-0.63
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

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Related Compounds

4-[2-[[1-carboxy-2-(1H-indol-3-yl)ethyl]carbamoyl]pyrrolidin-1-yl]-3-[(2,5-diamino-5-oxopentanoyl)amino]-4-oxobutanoic acid
CID 18478262
2-[[5-amino-2-[[1-(2-amino-4-methylpentanoyl)pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 18300074
2-[[1-[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 18483852
2-[[1-[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoic acid
CID 19942345
(4S)-4-amino-5-[(2S)-2-[[(2S)-5-amino-1-[[(2S)-1-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(1S)-4-amino-1-carboxy-4-oxobutyl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid
CID 57411969
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
5-amino-2-[[1-[2-[(2-amino-3-hydroxybutanoyl)amino]-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoic acid
CID 19941142
2-[[1-[5-amino-2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 18243202
2-[[1-[5-amino-2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]butanedioic acid
CID 19944726
5-amino-2-[[2-[[1-(2-amino-3-methylpentanoyl)pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoic acid
CID 18297343
2-[[1-[2-(2,6-diaminohexanoylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 18310137
4-amino-5-[[4-carboxy-1-[2-[[4-carboxy-1-[[1-[(1-carboxy-2-phenylethyl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
CID 19080702

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[2-[(2,5-diamino-5-oxopentanoyl)amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoic acid?
The IUPAC name of 2-[[1-[2-[(2,5-diamino-5-oxopentanoyl)amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoic acid (CID 22700866) is 2-[[1-[2-[(2,5-diamino-5-oxopentanoyl)amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoic acid.
What is the SMILES notation for 2-[[1-[2-[(2,5-diamino-5-oxopentanoyl)amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoic acid?
The canonical SMILES for 2-[[1-[2-[(2,5-diamino-5-oxopentanoyl)amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoic acid is CC(NC(=O)C(N)CCC(N)=O)C(=O)N1CCCC1C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O.
What is the InChIKey of 2-[[1-[2-[(2,5-diamino-5-oxopentanoyl)amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoic acid?
The InChIKey is UXXWGJQDHQSVIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N6O6/c1-13(28-21(32)16(25)8-9-20(26)31)23(34)30-10-4-7-19(30)22(33)29-18(24(35)36)11-14-12-27-17-6-3-2-5-15(14)17/h2-3,5-6,12-13,16,18-19,27H,4,7-11,25H2,1H3,(H2,26,31)(H,28,32)(H,29,33)(H,35,36).
What are the key properties of 2-[[1-[2-[(2,5-diamino-5-oxopentanoyl)amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoic acid?
2-[[1-[2-[(2,5-diamino-5-oxopentanoyl)amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoic acid has a molecular weight of 500.56 g/mol, XLogP of -0.63, 11 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[2-[(2,5-diamino-5-oxopentanoyl)amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 22700866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).