4-[[2-[(2-amino-4-methylpentanoyl)amino]-3-phenylpropanoyl]amino]-5-(1-carboxyethylamino)-5-oxopentanoic acid

C23H34N4O7 — CID 18299638

IUPAC4-[[2-[(2-amino-4-methylpentanoyl)amino]-3-phenylpropanoyl]amino]-5-(1-carboxyethylamino)-5-oxopentanoic acid
SMILESCC(C)CC(N)C(=O)NC(Cc1ccccc1)C(=O)NC(CCC(=O)O)C(=O)NC(C)C(=O)O
InChIInChI=1S/C23H34N4O7/c1-13(2)11-16(24)20(30)27-18(12-15-7-5-4-6-8-15)22(32)26-17(9-10-19(28)29)21(31)25-14(3)23(33)34/h4-8,13-14,16-18H,9-12,24H2,1-3H3,(H,25,31)(H,26,32)(H,27,30)(H,28,29)(H,33,34)
InChIKeyZRVIQWRGXFUPNE-UHFFFAOYSA-N
MW478.55 g/mol
LogP0.03
Rot. Bonds14

About 4-[[2-[(2-amino-4-methylpentanoyl)amino]-3-phenylpropanoyl]amino]-5-(1-carboxyethylamino)-5-oxopentanoic acid

4-[[2-[(2-amino-4-methylpentanoyl)amino]-3-phenylpropanoyl]amino]-5-(1-carboxyethylamino)-5-oxopentanoic acid (PubChem CID 18299638) has the molecular formula C23H34N4O7 and a molecular weight of 478.55 g/mol. Its IUPAC name is 4-[[2-[(2-amino-4-methylpentanoyl)amino]-3-phenylpropanoyl]amino]-5-(1-carboxyethylamino)-5-oxopentanoic acid.

Molecular Properties

Compound Name4-[[2-[(2-amino-4-methylpentanoyl)amino]-3-phenylpropanoyl]amino]-5-(1-carboxyethylamino)-5-oxopentanoic acid
PubChem CID18299638
Molecular FormulaC23H34N4O7
Molecular Weight478.55 g/mol
Exact Mass478.24
IUPAC Name4-[[2-[(2-amino-4-methylpentanoyl)amino]-3-phenylpropanoyl]amino]-5-(1-carboxyethylamino)-5-oxopentanoic acid
SMILESCC(C)CC(N)C(=O)NC(Cc1ccccc1)C(=O)NC(CCC(=O)O)C(=O)NC(C)C(=O)O
InChIInChI=1S/C23H34N4O7/c1-13(2)11-16(24)20(30)27-18(12-15-7-5-4-6-8-15)22(32)26-17(9-10-19(28)29)21(31)25-14(3)23(33)34/h4-8,13-14,16-18H,9-12,24H2,1-3H3,(H,25,31)(H,26,32)(H,27,30)(H,28,29)(H,33,34)
InChIKeyZRVIQWRGXFUPNE-UHFFFAOYSA-N
XLogP0.03
TPSA187.92 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.55
LogP ≤ 50.03
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Analyze 4-[[2-[(2-amino-4-methylpentanoyl)amino]-3-phenylpropanoyl]amino]-5-(1-carboxyethylamino)-5-oxopentanoic acid with MolForge

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Launch Full Analysis

Related Compounds

(4S)-4-[[(2S)-2-amino-3-phenylpropanoyl]amino]-5-[[(2S)-3-carboxy-1-[[(2S)-1-[[(2S)-4-carboxy-1-[[(2S)-1-[[(1S)-1-carboxyethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 10418166
3-[[2-[(2-amino-4-methylpentanoyl)amino]-3-phenylpropanoyl]amino]-4-(1-carboxyethylamino)-4-oxobutanoic acid
CID 18299598
2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]pentanedioic acid
CID 18299742
2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]propanoic acid
CID 18298607
4-[(2-amino-4-methylpentanoyl)amino]-5-[[1-[(1-carboxy-2-phenylethyl)amino]-3-hydroxy-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 22704746
4-[[2-[(2-amino-4-methylpentanoyl)amino]-3-carboxypropanoyl]amino]-5-[(1-carboxy-2-phenylethyl)amino]-5-oxopentanoic acid
CID 22703756
5-(1-carboxyethylamino)-4-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-phenylpropanoyl]amino]-5-oxopentanoic acid
CID 18482055
(4S)-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-1-[[(1S)-1-carboxyethyl]amino]-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-[[(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoic acid
CID 10148070
4-amino-5-[[1-[[1-(1-carboxyethylamino)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoic acid
CID 22697783
(4S)-4-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-5-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 175728058
2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-phenylpropanoyl]amino]pentanedioic acid
CID 18299403
6-amino-2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-4-carboxybutanoyl]amino]-3-phenylpropanoyl]amino]hexanoic acid
CID 22704704

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[(2-amino-4-methylpentanoyl)amino]-3-phenylpropanoyl]amino]-5-(1-carboxyethylamino)-5-oxopentanoic acid?
The IUPAC name of 4-[[2-[(2-amino-4-methylpentanoyl)amino]-3-phenylpropanoyl]amino]-5-(1-carboxyethylamino)-5-oxopentanoic acid (CID 18299638) is 4-[[2-[(2-amino-4-methylpentanoyl)amino]-3-phenylpropanoyl]amino]-5-(1-carboxyethylamino)-5-oxopentanoic acid.
What is the SMILES notation for 4-[[2-[(2-amino-4-methylpentanoyl)amino]-3-phenylpropanoyl]amino]-5-(1-carboxyethylamino)-5-oxopentanoic acid?
The canonical SMILES for 4-[[2-[(2-amino-4-methylpentanoyl)amino]-3-phenylpropanoyl]amino]-5-(1-carboxyethylamino)-5-oxopentanoic acid is CC(C)CC(N)C(=O)NC(Cc1ccccc1)C(=O)NC(CCC(=O)O)C(=O)NC(C)C(=O)O.
What is the InChIKey of 4-[[2-[(2-amino-4-methylpentanoyl)amino]-3-phenylpropanoyl]amino]-5-(1-carboxyethylamino)-5-oxopentanoic acid?
The InChIKey is ZRVIQWRGXFUPNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N4O7/c1-13(2)11-16(24)20(30)27-18(12-15-7-5-4-6-8-15)22(32)26-17(9-10-19(28)29)21(31)25-14(3)23(33)34/h4-8,13-14,16-18H,9-12,24H2,1-3H3,(H,25,31)(H,26,32)(H,27,30)(H,28,29)(H,33,34).
What are the key properties of 4-[[2-[(2-amino-4-methylpentanoyl)amino]-3-phenylpropanoyl]amino]-5-(1-carboxyethylamino)-5-oxopentanoic acid?
4-[[2-[(2-amino-4-methylpentanoyl)amino]-3-phenylpropanoyl]amino]-5-(1-carboxyethylamino)-5-oxopentanoic acid has a molecular weight of 478.55 g/mol, XLogP of 0.03, 14 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[(2-amino-4-methylpentanoyl)amino]-3-phenylpropanoyl]amino]-5-(1-carboxyethylamino)-5-oxopentanoic acid is sourced from PubChem (CID 18299638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).