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

C19H33N5O8 — CID 22704928

IUPAC4-[[5-amino-2-[(2-amino-4-methylpentanoyl)amino]-5-oxopentanoyl]amino]-5-(1-carboxyethylamino)-5-oxopentanoic acid
SMILESCC(C)CC(N)C(=O)NC(CCC(N)=O)C(=O)NC(CCC(=O)O)C(=O)NC(C)C(=O)O
InChIInChI=1S/C19H33N5O8/c1-9(2)8-11(20)16(28)23-12(4-6-14(21)25)18(30)24-13(5-7-15(26)27)17(29)22-10(3)19(31)32/h9-13H,4-8,20H2,1-3H3,(H2,21,25)(H,22,29)(H,23,28)(H,24,30)(H,26,27)(H,31,32)
InChIKeyBAFLNSRHPXALHY-UHFFFAOYSA-N
MW459.50 g/mol
LogP-1.95
Rot. Bonds15

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

4-[[5-amino-2-[(2-amino-4-methylpentanoyl)amino]-5-oxopentanoyl]amino]-5-(1-carboxyethylamino)-5-oxopentanoic acid (PubChem CID 22704928) has the molecular formula C19H33N5O8 and a molecular weight of 459.50 g/mol. Its IUPAC name is 4-[[5-amino-2-[(2-amino-4-methylpentanoyl)amino]-5-oxopentanoyl]amino]-5-(1-carboxyethylamino)-5-oxopentanoic acid.

Molecular Properties

Compound Name4-[[5-amino-2-[(2-amino-4-methylpentanoyl)amino]-5-oxopentanoyl]amino]-5-(1-carboxyethylamino)-5-oxopentanoic acid
PubChem CID22704928
Molecular FormulaC19H33N5O8
Molecular Weight459.50 g/mol
Exact Mass459.23
IUPAC Name4-[[5-amino-2-[(2-amino-4-methylpentanoyl)amino]-5-oxopentanoyl]amino]-5-(1-carboxyethylamino)-5-oxopentanoic acid
SMILESCC(C)CC(N)C(=O)NC(CCC(N)=O)C(=O)NC(CCC(=O)O)C(=O)NC(C)C(=O)O
InChIInChI=1S/C19H33N5O8/c1-9(2)8-11(20)16(28)23-12(4-6-14(21)25)18(30)24-13(5-7-15(26)27)17(29)22-10(3)19(31)32/h9-13H,4-8,20H2,1-3H3,(H2,21,25)(H,22,29)(H,23,28)(H,24,30)(H,26,27)(H,31,32)
InChIKeyBAFLNSRHPXALHY-UHFFFAOYSA-N
XLogP-1.95
TPSA231.01 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.50
LogP ≤ 5-1.95
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

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

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Related Compounds

4-[(2-amino-4-methylpentanoyl)amino]-5-[[3-carboxy-1-(1-carboxyethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 22704499
2-[[2-[[5-amino-2-[(2-amino-4-methylpentanoyl)amino]-5-oxopentanoyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid
CID 22704933
3-amino-4-[[1-[[5-amino-1-(1-carboxyethylamino)-1,5-dioxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
CID 14853610
2-[[5-amino-2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-carboxypropanoyl]amino]-5-oxopentanoyl]amino]pentanedioic acid
CID 22703768
4-[[2-[(2-amino-3-carboxypropanoyl)amino]-4-methylpentanoyl]amino]-5-(1-carboxyethylamino)-5-oxopentanoic acid
CID 18250596
5-amino-2-[[5-amino-2-[2-[(2-amino-4-methylpentanoyl)amino]propanoylamino]-5-oxopentanoyl]amino]-5-oxopentanoic acid
CID 22702581
(4S)-5-[[(1R)-1-carboxyethyl]amino]-4-[[(2R)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]propanoyl]amino]-5-oxopentanoic acid
CID 175912035
4-[(2-amino-4-methylpentanoyl)amino]-5-[[1-(1-carboxyethylamino)-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
CID 22704813
2-[[2-[[5-amino-2-[(2-amino-4-methylpentanoyl)amino]-5-oxopentanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoic acid
CID 22704899
3-[[5-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]-5-oxopentanoyl]amino]-4-(1-carboxyethylamino)-4-oxobutanoic acid
CID 18479222
3-amino-4-[[5-amino-1-[[1-(1-carboxyethylamino)-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-oxobutanoic acid
CID 18248899
2-[[5-amino-2-[[5-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]propanoic acid
CID 22654593

Frequently Asked Questions

What is the IUPAC name of 4-[[5-amino-2-[(2-amino-4-methylpentanoyl)amino]-5-oxopentanoyl]amino]-5-(1-carboxyethylamino)-5-oxopentanoic acid?
The IUPAC name of 4-[[5-amino-2-[(2-amino-4-methylpentanoyl)amino]-5-oxopentanoyl]amino]-5-(1-carboxyethylamino)-5-oxopentanoic acid (CID 22704928) is 4-[[5-amino-2-[(2-amino-4-methylpentanoyl)amino]-5-oxopentanoyl]amino]-5-(1-carboxyethylamino)-5-oxopentanoic acid.
What is the SMILES notation for 4-[[5-amino-2-[(2-amino-4-methylpentanoyl)amino]-5-oxopentanoyl]amino]-5-(1-carboxyethylamino)-5-oxopentanoic acid?
The canonical SMILES for 4-[[5-amino-2-[(2-amino-4-methylpentanoyl)amino]-5-oxopentanoyl]amino]-5-(1-carboxyethylamino)-5-oxopentanoic acid is CC(C)CC(N)C(=O)NC(CCC(N)=O)C(=O)NC(CCC(=O)O)C(=O)NC(C)C(=O)O.
What is the InChIKey of 4-[[5-amino-2-[(2-amino-4-methylpentanoyl)amino]-5-oxopentanoyl]amino]-5-(1-carboxyethylamino)-5-oxopentanoic acid?
The InChIKey is BAFLNSRHPXALHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H33N5O8/c1-9(2)8-11(20)16(28)23-12(4-6-14(21)25)18(30)24-13(5-7-15(26)27)17(29)22-10(3)19(31)32/h9-13H,4-8,20H2,1-3H3,(H2,21,25)(H,22,29)(H,23,28)(H,24,30)(H,26,27)(H,31,32).
What are the key properties of 4-[[5-amino-2-[(2-amino-4-methylpentanoyl)amino]-5-oxopentanoyl]amino]-5-(1-carboxyethylamino)-5-oxopentanoic acid?
4-[[5-amino-2-[(2-amino-4-methylpentanoyl)amino]-5-oxopentanoyl]amino]-5-(1-carboxyethylamino)-5-oxopentanoic acid has a molecular weight of 459.50 g/mol, XLogP of -1.95, 15 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-amino-2-[(2-amino-4-methylpentanoyl)amino]-5-oxopentanoyl]amino]-5-(1-carboxyethylamino)-5-oxopentanoic acid is sourced from PubChem (CID 22704928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).