2-[[1-[4-amino-2-[(2-amino-4-methylpentanoyl)amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid

C24H35N5O6 — CID 22703536

IUPAC2-[[1-[4-amino-2-[(2-amino-4-methylpentanoyl)amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid
SMILESCC(C)CC(N)C(=O)NC(CC(N)=O)C(=O)N1CCCC1C(=O)NC(Cc1ccccc1)C(=O)O
InChIInChI=1S/C24H35N5O6/c1-14(2)11-16(25)21(31)27-17(13-20(26)30)23(33)29-10-6-9-19(29)22(32)28-18(24(34)35)12-15-7-4-3-5-8-15/h3-5,7-8,14,16-19H,6,9-13,25H2,1-2H3,(H2,26,30)(H,27,31)(H,28,32)(H,34,35)
InChIKeyJTRJPFNQPIJIFH-UHFFFAOYSA-N
MW489.57 g/mol
LogP-0.48
Rot. Bonds12

About 2-[[1-[4-amino-2-[(2-amino-4-methylpentanoyl)amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid

2-[[1-[4-amino-2-[(2-amino-4-methylpentanoyl)amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid (PubChem CID 22703536) has the molecular formula C24H35N5O6 and a molecular weight of 489.57 g/mol. Its IUPAC name is 2-[[1-[4-amino-2-[(2-amino-4-methylpentanoyl)amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name2-[[1-[4-amino-2-[(2-amino-4-methylpentanoyl)amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid
PubChem CID22703536
Molecular FormulaC24H35N5O6
Molecular Weight489.57 g/mol
Exact Mass489.26
IUPAC Name2-[[1-[4-amino-2-[(2-amino-4-methylpentanoyl)amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid
SMILESCC(C)CC(N)C(=O)NC(CC(N)=O)C(=O)N1CCCC1C(=O)NC(Cc1ccccc1)C(=O)O
InChIInChI=1S/C24H35N5O6/c1-14(2)11-16(25)21(31)27-17(13-20(26)30)23(33)29-10-6-9-19(29)22(32)28-18(24(34)35)12-15-7-4-3-5-8-15/h3-5,7-8,14,16-19H,6,9-13,25H2,1-2H3,(H2,26,30)(H,27,31)(H,28,32)(H,34,35)
InChIKeyJTRJPFNQPIJIFH-UHFFFAOYSA-N
XLogP-0.48
TPSA184.92 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.57
LogP ≤ 5-0.48
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[1-[4-amino-2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid
CID 18311332
3-amino-4-[[1-[2-[(1-carboxy-2-phenylethyl)carbamoyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid
CID 18251982
2-[[1-[2-[(2-amino-4-methylpentanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 18301829
2-[[1-[4-amino-2-[(2-amino-4-methylpentanoyl)amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoic acid
CID 22703538
2-[[1-[2-[(2-amino-4-methylpentanoyl)amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 18298644
(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-1-[(2R)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoic acid
CID 10394978
2-[[1-[1-(2-amino-4-methylpentanoyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid
CID 18300229
4-amino-2-[[2-[[1-(2,4-diamino-4-oxobutanoyl)pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-4-oxobutanoic acid
CID 22657923
(4S)-4-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]propanoyl]amino]-5-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(2S)-1-[[(2S)-4-carboxy-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 175727532
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoic acid
CID 46223030
2-[[2-[[1-(2-amino-4-methylpentanoyl)pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoic acid
CID 18300211
3-[(2-amino-3-sulfanylpropanoyl)amino]-4-[2-[(1-carboxy-2-phenylethyl)carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid
CID 18255976

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[4-amino-2-[(2-amino-4-methylpentanoyl)amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid?
The IUPAC name of 2-[[1-[4-amino-2-[(2-amino-4-methylpentanoyl)amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid (CID 22703536) is 2-[[1-[4-amino-2-[(2-amino-4-methylpentanoyl)amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid.
What is the SMILES notation for 2-[[1-[4-amino-2-[(2-amino-4-methylpentanoyl)amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid?
The canonical SMILES for 2-[[1-[4-amino-2-[(2-amino-4-methylpentanoyl)amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid is CC(C)CC(N)C(=O)NC(CC(N)=O)C(=O)N1CCCC1C(=O)NC(Cc1ccccc1)C(=O)O.
What is the InChIKey of 2-[[1-[4-amino-2-[(2-amino-4-methylpentanoyl)amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid?
The InChIKey is JTRJPFNQPIJIFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35N5O6/c1-14(2)11-16(25)21(31)27-17(13-20(26)30)23(33)29-10-6-9-19(29)22(32)28-18(24(34)35)12-15-7-4-3-5-8-15/h3-5,7-8,14,16-19H,6,9-13,25H2,1-2H3,(H2,26,30)(H,27,31)(H,28,32)(H,34,35).
What are the key properties of 2-[[1-[4-amino-2-[(2-amino-4-methylpentanoyl)amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid?
2-[[1-[4-amino-2-[(2-amino-4-methylpentanoyl)amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid has a molecular weight of 489.57 g/mol, XLogP of -0.48, 12 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[4-amino-2-[(2-amino-4-methylpentanoyl)amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 22703536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).