4-amino-5-[[4-carboxy-1-[[1-(1-carboxyethylamino)-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid

C16H26N4O9 — CID 18264447

IUPAC4-amino-5-[[4-carboxy-1-[[1-(1-carboxyethylamino)-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
SMILESCC(NC(=O)C(C)NC(=O)C(CCC(=O)O)NC(=O)C(N)CCC(=O)O)C(=O)O
InChIInChI=1S/C16H26N4O9/c1-7(13(25)19-8(2)16(28)29)18-15(27)10(4-6-12(23)24)20-14(26)9(17)3-5-11(21)22/h7-10H,3-6,17H2,1-2H3,(H,18,27)(H,19,25)(H,20,26)(H,21,22)(H,23,24)(H,28,29)
InChIKeyCFWIUBVTDFRCPW-UHFFFAOYSA-N
MW418.40 g/mol
LogP-2.38
Rot. Bonds13

About 4-amino-5-[[4-carboxy-1-[[1-(1-carboxyethylamino)-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid

4-amino-5-[[4-carboxy-1-[[1-(1-carboxyethylamino)-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 18264447) has the molecular formula C16H26N4O9 and a molecular weight of 418.40 g/mol. Its IUPAC name is 4-amino-5-[[4-carboxy-1-[[1-(1-carboxyethylamino)-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name4-amino-5-[[4-carboxy-1-[[1-(1-carboxyethylamino)-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
PubChem CID18264447
Molecular FormulaC16H26N4O9
Molecular Weight418.40 g/mol
Exact Mass418.17
IUPAC Name4-amino-5-[[4-carboxy-1-[[1-(1-carboxyethylamino)-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
SMILESCC(NC(=O)C(C)NC(=O)C(CCC(=O)O)NC(=O)C(N)CCC(=O)O)C(=O)O
InChIInChI=1S/C16H26N4O9/c1-7(13(25)19-8(2)16(28)29)18-15(27)10(4-6-12(23)24)20-14(26)9(17)3-5-11(21)22/h7-10H,3-6,17H2,1-2H3,(H,18,27)(H,19,25)(H,20,26)(H,21,22)(H,23,24)(H,28,29)
InChIKeyCFWIUBVTDFRCPW-UHFFFAOYSA-N
XLogP-2.38
TPSA225.22 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.40
LogP ≤ 5-2.38
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Analyze 4-amino-5-[[4-carboxy-1-[[1-(1-carboxyethylamino)-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid with MolForge

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Related Compounds

(4S)-5-[[(1R)-1-carboxyethyl]amino]-4-[[(2R)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]propanoyl]amino]-5-oxopentanoic acid
CID 175912035
4-amino-5-[[4-carboxy-1-[[1-(1-carboxyethylamino)-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
CID 18264739
2-[[2-[[2-[2-[(2-amino-4-carboxybutanoyl)amino]propanoylamino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]butanedioic acid
CID 23320490
2-[[2-[2-[(2-amino-4-carboxybutanoyl)amino]propanoylamino]-4-carboxybutanoyl]amino]butanedioic acid
CID 18262561
4-amino-5-[[1-[[1-(1-carboxyethylamino)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
CID 18266425
2-[[2-[2-[(2-amino-4-carboxybutanoyl)amino]propanoylamino]-3-hydroxypropanoyl]amino]pentanedioic acid
CID 18262759
3-[[5-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]-5-oxopentanoyl]amino]-4-(1-carboxyethylamino)-4-oxobutanoic acid
CID 18479222
2-[[5-amino-2-[[5-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]propanoic acid
CID 18479282
4-(2-aminopropanoylamino)-5-(1-carboxyethylamino)-5-oxopentanoic acid
CID 18218343
(4S)-5-[[(1R)-1-carboxyethyl]amino]-4-[[(2S)-2,6-diaminohexanoyl]amino]-5-oxopentanoic acid
CID 10360239
(4S)-4-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-5-[[(1S)-1-carboxyethyl]amino]-5-oxopentanoic acid
CID 145456922
2-[[4-amino-2-[2-[(2-amino-4-carboxybutanoyl)amino]propanoylamino]-4-oxobutanoyl]amino]pentanedioic acid
CID 18262506

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-[[4-carboxy-1-[[1-(1-carboxyethylamino)-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid?
The IUPAC name of 4-amino-5-[[4-carboxy-1-[[1-(1-carboxyethylamino)-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid (CID 18264447) is 4-amino-5-[[4-carboxy-1-[[1-(1-carboxyethylamino)-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid.
What is the SMILES notation for 4-amino-5-[[4-carboxy-1-[[1-(1-carboxyethylamino)-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid?
The canonical SMILES for 4-amino-5-[[4-carboxy-1-[[1-(1-carboxyethylamino)-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid is CC(NC(=O)C(C)NC(=O)C(CCC(=O)O)NC(=O)C(N)CCC(=O)O)C(=O)O.
What is the InChIKey of 4-amino-5-[[4-carboxy-1-[[1-(1-carboxyethylamino)-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid?
The InChIKey is CFWIUBVTDFRCPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N4O9/c1-7(13(25)19-8(2)16(28)29)18-15(27)10(4-6-12(23)24)20-14(26)9(17)3-5-11(21)22/h7-10H,3-6,17H2,1-2H3,(H,18,27)(H,19,25)(H,20,26)(H,21,22)(H,23,24)(H,28,29).
What are the key properties of 4-amino-5-[[4-carboxy-1-[[1-(1-carboxyethylamino)-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid?
4-amino-5-[[4-carboxy-1-[[1-(1-carboxyethylamino)-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 418.40 g/mol, XLogP of -2.38, 13 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-[[4-carboxy-1-[[1-(1-carboxyethylamino)-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 18264447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).