5-(carboxymethylamino)-4-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-4-methylpentanoyl]amino]-5-oxopentanoic acid

C18H31N5O8 — CID 18480863

IUPAC5-(carboxymethylamino)-4-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-4-methylpentanoyl]amino]-5-oxopentanoic acid
SMILESCC(C)CC(NC(=O)C(N)CCC(N)=O)C(=O)NC(CCC(=O)O)C(=O)NCC(=O)O
InChIInChI=1S/C18H31N5O8/c1-9(2)7-12(23-16(29)10(19)3-5-13(20)24)18(31)22-11(4-6-14(25)26)17(30)21-8-15(27)28/h9-12H,3-8,19H2,1-2H3,(H2,20,24)(H,21,30)(H,22,31)(H,23,29)(H,25,26)(H,27,28)
InChIKeyFMAYKINEWGIDFU-UHFFFAOYSA-N
MW445.47 g/mol
LogP-2.34
Rot. Bonds15

About 5-(carboxymethylamino)-4-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-4-methylpentanoyl]amino]-5-oxopentanoic acid

5-(carboxymethylamino)-4-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-4-methylpentanoyl]amino]-5-oxopentanoic acid (PubChem CID 18480863) has the molecular formula C18H31N5O8 and a molecular weight of 445.47 g/mol. Its IUPAC name is 5-(carboxymethylamino)-4-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-4-methylpentanoyl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name5-(carboxymethylamino)-4-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-4-methylpentanoyl]amino]-5-oxopentanoic acid
PubChem CID18480863
Molecular FormulaC18H31N5O8
Molecular Weight445.47 g/mol
Exact Mass445.22
IUPAC Name5-(carboxymethylamino)-4-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-4-methylpentanoyl]amino]-5-oxopentanoic acid
SMILESCC(C)CC(NC(=O)C(N)CCC(N)=O)C(=O)NC(CCC(=O)O)C(=O)NCC(=O)O
InChIInChI=1S/C18H31N5O8/c1-9(2)7-12(23-16(29)10(19)3-5-13(20)24)18(31)22-11(4-6-14(25)26)17(30)21-8-15(27)28/h9-12H,3-8,19H2,1-2H3,(H2,20,24)(H,21,30)(H,22,31)(H,23,29)(H,25,26)(H,27,28)
InChIKeyFMAYKINEWGIDFU-UHFFFAOYSA-N
XLogP-2.34
TPSA231.01 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.47
LogP ≤ 5-2.34
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Analyze 5-(carboxymethylamino)-4-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-4-methylpentanoyl]amino]-5-oxopentanoic acid with MolForge

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Related Compounds

2-[[5-amino-2-[[2-[(2-amino-4-methylpentanoyl)amino]-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]acetic acid
CID 22706542
4-amino-5-[[1-[[1-[[3-carboxy-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
CID 19602387
2-[[5-amino-2-[[5-amino-2-[(2-amino-4-methylpentanoyl)amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]acetic acid
CID 22704955
2-[[2-[[5-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]pentanedioic acid
CID 18479366
5-(carboxymethylamino)-4-[2-[(2,5-diamino-5-oxopentanoyl)amino]propanoylamino]-5-oxopentanoic acid
CID 22700676
2-[[2-[[5-amino-2-[(2-amino-4-carboxybutanoyl)amino]-5-oxopentanoyl]amino]-4-carboxybutanoyl]amino]-4-methylpentanoic acid
CID 18264946
2-[[2-[[4-carboxy-2-[(2,5-diamino-5-oxopentanoyl)amino]butanoyl]amino]-4-methylpentanoyl]amino]butanedioic acid
CID 18478965
2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]acetic acid
CID 18483361
5-[[1-(carboxymethylamino)-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-[(2,5-diamino-5-oxopentanoyl)amino]-5-oxopentanoic acid
CID 18479009
4-amino-5-[[5-amino-1-[[1-[(1-carboxy-2-sulfanylethyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-oxopentanoic acid
CID 18265040
2-[[4-amino-2-[[4-carboxy-2-[[4-carboxy-2-[(2,5-diamino-5-oxopentanoyl)amino]butanoyl]amino]butanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoic acid
CID 19367468
2-[[5-amino-2-[[2-[(2-aminoacetyl)amino]-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]acetic acid
CID 18488807

Frequently Asked Questions

What is the IUPAC name of 5-(carboxymethylamino)-4-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-4-methylpentanoyl]amino]-5-oxopentanoic acid?
The IUPAC name of 5-(carboxymethylamino)-4-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-4-methylpentanoyl]amino]-5-oxopentanoic acid (CID 18480863) is 5-(carboxymethylamino)-4-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-4-methylpentanoyl]amino]-5-oxopentanoic acid.
What is the SMILES notation for 5-(carboxymethylamino)-4-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-4-methylpentanoyl]amino]-5-oxopentanoic acid?
The canonical SMILES for 5-(carboxymethylamino)-4-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-4-methylpentanoyl]amino]-5-oxopentanoic acid is CC(C)CC(NC(=O)C(N)CCC(N)=O)C(=O)NC(CCC(=O)O)C(=O)NCC(=O)O.
What is the InChIKey of 5-(carboxymethylamino)-4-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-4-methylpentanoyl]amino]-5-oxopentanoic acid?
The InChIKey is FMAYKINEWGIDFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N5O8/c1-9(2)7-12(23-16(29)10(19)3-5-13(20)24)18(31)22-11(4-6-14(25)26)17(30)21-8-15(27)28/h9-12H,3-8,19H2,1-2H3,(H2,20,24)(H,21,30)(H,22,31)(H,23,29)(H,25,26)(H,27,28).
What are the key properties of 5-(carboxymethylamino)-4-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-4-methylpentanoyl]amino]-5-oxopentanoic acid?
5-(carboxymethylamino)-4-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-4-methylpentanoyl]amino]-5-oxopentanoic acid has a molecular weight of 445.47 g/mol, XLogP of -2.34, 15 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(carboxymethylamino)-4-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-4-methylpentanoyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 18480863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).