2-[[5-amino-2-[[2-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoic acid

C21H31N5O6 — CID 18492366

IUPAC2-[[5-amino-2-[[2-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoic acid
SMILESCC(C)C(NC(=O)CN)C(=O)NC(CCC(N)=O)C(=O)NC(Cc1ccccc1)C(=O)O
InChIInChI=1S/C21H31N5O6/c1-12(2)18(26-17(28)11-22)20(30)24-14(8-9-16(23)27)19(29)25-15(21(31)32)10-13-6-4-3-5-7-13/h3-7,12,14-15,18H,8-11,22H2,1-2H3,(H2,23,27)(H,24,30)(H,25,29)(H,26,28)(H,31,32)
InChIKeyCVFDXGGDMKBTCM-UHFFFAOYSA-N
MW449.51 g/mol
LogP-1.35
Rot. Bonds13

About 2-[[5-amino-2-[[2-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoic acid

2-[[5-amino-2-[[2-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoic acid (PubChem CID 18492366) has the molecular formula C21H31N5O6 and a molecular weight of 449.51 g/mol. Its IUPAC name is 2-[[5-amino-2-[[2-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name2-[[5-amino-2-[[2-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoic acid
PubChem CID18492366
Molecular FormulaC21H31N5O6
Molecular Weight449.51 g/mol
Exact Mass449.23
IUPAC Name2-[[5-amino-2-[[2-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoic acid
SMILESCC(C)C(NC(=O)CN)C(=O)NC(CCC(N)=O)C(=O)NC(Cc1ccccc1)C(=O)O
InChIInChI=1S/C21H31N5O6/c1-12(2)18(26-17(28)11-22)20(30)24-14(8-9-16(23)27)19(29)25-15(21(31)32)10-13-6-4-3-5-7-13/h3-7,12,14-15,18H,8-11,22H2,1-2H3,(H2,23,27)(H,24,30)(H,25,29)(H,26,28)(H,31,32)
InChIKeyCVFDXGGDMKBTCM-UHFFFAOYSA-N
XLogP-1.35
TPSA193.71 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.51
LogP ≤ 5-1.35
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Analyze 2-[[5-amino-2-[[2-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoic acid with MolForge

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Related Compounds

2-[[2-[[2-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoic acid
CID 18492623
2-[[2-[[2-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoic acid
CID 18492445
(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-hydroxypropanoyl]amino]-3-methylbutanoyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]acetyl]amino]-3-phenylpropanoic acid
CID 175791032
2-[[2-[[5-amino-2-[(2-aminoacetyl)amino]-5-oxopentanoyl]amino]-3-sulfanylpropanoyl]amino]-3-phenylpropanoic acid
CID 18487219
2-[[5-amino-2-[[2-[2-[(2-aminoacetyl)amino]propanoylamino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoic acid
CID 18454932
5-[[1-[(1-carboxy-2-phenylethyl)amino]-3-methyl-1-oxobutan-2-yl]amino]-4-[(2,5-diamino-5-oxopentanoyl)amino]-5-oxopentanoic acid
CID 18479155
2-[[2-[[5-amino-2-[(2-amino-3-sulfanylpropanoyl)amino]-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoic acid
CID 18257274
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S,3S)-2-[(2-aminoacetyl)amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid
CID 10148152
2-[[2-[[5-amino-2-[(2-amino-3-methylpentanoyl)amino]-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoic acid
CID 18294201
5-amino-2-[[2-[[2-[(2-aminoacetyl)amino]-4-carboxybutanoyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoic acid
CID 18486997
5-amino-2-[[2-[[5-amino-2-[(2-aminoacetyl)amino]-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]-5-oxopentanoic acid
CID 18487508
5-amino-2-[[2-[[2-[(2-aminoacetyl)amino]-3-carboxypropanoyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoic acid
CID 18486202

Frequently Asked Questions

What is the IUPAC name of 2-[[5-amino-2-[[2-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoic acid?
The IUPAC name of 2-[[5-amino-2-[[2-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoic acid (CID 18492366) is 2-[[5-amino-2-[[2-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoic acid.
What is the SMILES notation for 2-[[5-amino-2-[[2-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoic acid?
The canonical SMILES for 2-[[5-amino-2-[[2-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoic acid is CC(C)C(NC(=O)CN)C(=O)NC(CCC(N)=O)C(=O)NC(Cc1ccccc1)C(=O)O.
What is the InChIKey of 2-[[5-amino-2-[[2-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoic acid?
The InChIKey is CVFDXGGDMKBTCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N5O6/c1-12(2)18(26-17(28)11-22)20(30)24-14(8-9-16(23)27)19(29)25-15(21(31)32)10-13-6-4-3-5-7-13/h3-7,12,14-15,18H,8-11,22H2,1-2H3,(H2,23,27)(H,24,30)(H,25,29)(H,26,28)(H,31,32).
What are the key properties of 2-[[5-amino-2-[[2-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoic acid?
2-[[5-amino-2-[[2-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoic acid has a molecular weight of 449.51 g/mol, XLogP of -1.35, 13 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-amino-2-[[2-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 18492366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).