4-amino-2-[[5-amino-2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-phenylpropanoyl]amino]-5-oxopentanoyl]amino]-4-oxobutanoic acid

C24H36N6O7 — CID 18296721

IUPAC4-amino-2-[[5-amino-2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-phenylpropanoyl]amino]-5-oxopentanoyl]amino]-4-oxobutanoic acid
SMILESCCC(C)C(N)C(=O)NC(Cc1ccccc1)C(=O)NC(CCC(N)=O)C(=O)NC(CC(N)=O)C(=O)O
InChIInChI=1S/C24H36N6O7/c1-3-13(2)20(27)23(35)29-16(11-14-7-5-4-6-8-14)22(34)28-15(9-10-18(25)31)21(33)30-17(24(36)37)12-19(26)32/h4-8,13,15-17,20H,3,9-12,27H2,1-2H3,(H2,25,31)(H2,26,32)(H,28,34)(H,29,35)(H,30,33)(H,36,37)
InChIKeyGQQLJXLIDATRDL-UHFFFAOYSA-N
MW520.59 g/mol
LogP-1.72
Rot. Bonds16

About 4-amino-2-[[5-amino-2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-phenylpropanoyl]amino]-5-oxopentanoyl]amino]-4-oxobutanoic acid

4-amino-2-[[5-amino-2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-phenylpropanoyl]amino]-5-oxopentanoyl]amino]-4-oxobutanoic acid (PubChem CID 18296721) has the molecular formula C24H36N6O7 and a molecular weight of 520.59 g/mol. Its IUPAC name is 4-amino-2-[[5-amino-2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-phenylpropanoyl]amino]-5-oxopentanoyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-amino-2-[[5-amino-2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-phenylpropanoyl]amino]-5-oxopentanoyl]amino]-4-oxobutanoic acid
PubChem CID18296721
Molecular FormulaC24H36N6O7
Molecular Weight520.59 g/mol
Exact Mass520.26
IUPAC Name4-amino-2-[[5-amino-2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-phenylpropanoyl]amino]-5-oxopentanoyl]amino]-4-oxobutanoic acid
SMILESCCC(C)C(N)C(=O)NC(Cc1ccccc1)C(=O)NC(CCC(N)=O)C(=O)NC(CC(N)=O)C(=O)O
InChIInChI=1S/C24H36N6O7/c1-3-13(2)20(27)23(35)29-16(11-14-7-5-4-6-8-14)22(34)28-15(9-10-18(25)31)21(33)30-17(24(36)37)12-19(26)32/h4-8,13,15-17,20H,3,9-12,27H2,1-2H3,(H2,25,31)(H2,26,32)(H,28,34)(H,29,35)(H,30,33)(H,36,37)
InChIKeyGQQLJXLIDATRDL-UHFFFAOYSA-N
XLogP-1.72
TPSA236.80 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.59
LogP ≤ 5-1.72
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Analyze 4-amino-2-[[5-amino-2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-phenylpropanoyl]amino]-5-oxopentanoyl]amino]-4-oxobutanoic acid with MolForge

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Related Compounds

4-amino-2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-phenylpropanoyl]amino]-4-oxobutanoic acid
CID 18221848
2-[[2-[[5-amino-2-[(2-amino-3-methylpentanoyl)amino]-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoic acid
CID 18294073
5-amino-2-[[2-[[6-amino-2-[(2-amino-3-methylpentanoyl)amino]hexanoyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoic acid
CID 18296066
2-[[2-[[5-amino-2-[(2-amino-3-methylpentanoyl)amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoic acid
CID 18294121
5-amino-2-[[2-[2-[(2-amino-3-methylpentanoyl)amino]propanoylamino]-3-phenylpropanoyl]amino]-5-oxopentanoic acid
CID 18500868
2-[[2-[[5-amino-2-[(2-amino-3-methylpentanoyl)amino]-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoic acid
CID 18294201
2-[[4-amino-2-[[5-amino-2-[(2-amino-3-methylpentanoyl)amino]-5-oxopentanoyl]amino]-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 18293867
4-amino-2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]-4-oxobutanoic acid
CID 18296981
5-[(3-amino-1-carboxy-3-oxopropyl)amino]-4-[[2-[(2-amino-3-methylpentanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoic acid
CID 22701763
4-[(2-amino-3-methylpentanoyl)amino]-5-[(1-carboxy-2-phenylethyl)amino]-5-oxopentanoic acid
CID 18221710
2-[[2-[[4-amino-2-[(2-amino-3-methylpentanoyl)amino]-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoic acid
CID 18501671
4-amino-2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoic acid
CID 18221942

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-[[5-amino-2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-phenylpropanoyl]amino]-5-oxopentanoyl]amino]-4-oxobutanoic acid?
The IUPAC name of 4-amino-2-[[5-amino-2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-phenylpropanoyl]amino]-5-oxopentanoyl]amino]-4-oxobutanoic acid (CID 18296721) is 4-amino-2-[[5-amino-2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-phenylpropanoyl]amino]-5-oxopentanoyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for 4-amino-2-[[5-amino-2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-phenylpropanoyl]amino]-5-oxopentanoyl]amino]-4-oxobutanoic acid?
The canonical SMILES for 4-amino-2-[[5-amino-2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-phenylpropanoyl]amino]-5-oxopentanoyl]amino]-4-oxobutanoic acid is CCC(C)C(N)C(=O)NC(Cc1ccccc1)C(=O)NC(CCC(N)=O)C(=O)NC(CC(N)=O)C(=O)O.
What is the InChIKey of 4-amino-2-[[5-amino-2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-phenylpropanoyl]amino]-5-oxopentanoyl]amino]-4-oxobutanoic acid?
The InChIKey is GQQLJXLIDATRDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36N6O7/c1-3-13(2)20(27)23(35)29-16(11-14-7-5-4-6-8-14)22(34)28-15(9-10-18(25)31)21(33)30-17(24(36)37)12-19(26)32/h4-8,13,15-17,20H,3,9-12,27H2,1-2H3,(H2,25,31)(H2,26,32)(H,28,34)(H,29,35)(H,30,33)(H,36,37).
What are the key properties of 4-amino-2-[[5-amino-2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-phenylpropanoyl]amino]-5-oxopentanoyl]amino]-4-oxobutanoic acid?
4-amino-2-[[5-amino-2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-phenylpropanoyl]amino]-5-oxopentanoyl]amino]-4-oxobutanoic acid has a molecular weight of 520.59 g/mol, XLogP of -1.72, 16 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-[[5-amino-2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-phenylpropanoyl]amino]-5-oxopentanoyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 18296721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).