5-[[1-[(3-amino-1-carboxy-3-oxopropyl)amino]-3-methyl-1-oxobutan-2-yl]amino]-4-[(2-amino-3-methylpentanoyl)amino]-5-oxopentanoic acid

C20H35N5O8 — CID 18293791

IUPAC5-[[1-[(3-amino-1-carboxy-3-oxopropyl)amino]-3-methyl-1-oxobutan-2-yl]amino]-4-[(2-amino-3-methylpentanoyl)amino]-5-oxopentanoic acid
SMILESCCC(C)C(N)C(=O)NC(CCC(=O)O)C(=O)NC(C(=O)NC(CC(N)=O)C(=O)O)C(C)C
InChIInChI=1S/C20H35N5O8/c1-5-10(4)15(22)18(30)23-11(6-7-14(27)28)17(29)25-16(9(2)3)19(31)24-12(20(32)33)8-13(21)26/h9-12,15-16H,5-8,22H2,1-4H3,(H2,21,26)(H,23,30)(H,24,31)(H,25,29)(H,27,28)(H,32,33)
InChIKeyWBZUGEFKOPOELV-UHFFFAOYSA-N
MW473.53 g/mol
LogP-1.71
Rot. Bonds15

About 5-[[1-[(3-amino-1-carboxy-3-oxopropyl)amino]-3-methyl-1-oxobutan-2-yl]amino]-4-[(2-amino-3-methylpentanoyl)amino]-5-oxopentanoic acid

5-[[1-[(3-amino-1-carboxy-3-oxopropyl)amino]-3-methyl-1-oxobutan-2-yl]amino]-4-[(2-amino-3-methylpentanoyl)amino]-5-oxopentanoic acid (PubChem CID 18293791) has the molecular formula C20H35N5O8 and a molecular weight of 473.53 g/mol. Its IUPAC name is 5-[[1-[(3-amino-1-carboxy-3-oxopropyl)amino]-3-methyl-1-oxobutan-2-yl]amino]-4-[(2-amino-3-methylpentanoyl)amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name5-[[1-[(3-amino-1-carboxy-3-oxopropyl)amino]-3-methyl-1-oxobutan-2-yl]amino]-4-[(2-amino-3-methylpentanoyl)amino]-5-oxopentanoic acid
PubChem CID18293791
Molecular FormulaC20H35N5O8
Molecular Weight473.53 g/mol
Exact Mass473.25
IUPAC Name5-[[1-[(3-amino-1-carboxy-3-oxopropyl)amino]-3-methyl-1-oxobutan-2-yl]amino]-4-[(2-amino-3-methylpentanoyl)amino]-5-oxopentanoic acid
SMILESCCC(C)C(N)C(=O)NC(CCC(=O)O)C(=O)NC(C(=O)NC(CC(N)=O)C(=O)O)C(C)C
InChIInChI=1S/C20H35N5O8/c1-5-10(4)15(22)18(30)23-11(6-7-14(27)28)17(29)25-16(9(2)3)19(31)24-12(20(32)33)8-13(21)26/h9-12,15-16H,5-8,22H2,1-4H3,(H2,21,26)(H,23,30)(H,24,31)(H,25,29)(H,27,28)(H,32,33)
InChIKeyWBZUGEFKOPOELV-UHFFFAOYSA-N
XLogP-1.71
TPSA231.01 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.53
LogP ≤ 5-1.71
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Analyze 5-[[1-[(3-amino-1-carboxy-3-oxopropyl)amino]-3-methyl-1-oxobutan-2-yl]amino]-4-[(2-amino-3-methylpentanoyl)amino]-5-oxopentanoic acid with MolForge

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Related Compounds

5-amino-2-[[2-[[5-amino-2-[(2-amino-3-methylpentanoyl)amino]-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]-5-oxopentanoic acid
CID 18294194
4-[[2-[(2-amino-3-methylpentanoyl)amino]-3-methylbutanoyl]amino]-5-(1-carboxyethylamino)-5-oxopentanoic acid
CID 22702159
2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]butanedioic acid
CID 18502703
(2S)-4-amino-2-[[(2S,3R)-2-[[(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-4-oxobutanoic acid
CID 141171747
4-amino-5-[[1-[[1-[(3-amino-1-carboxy-3-oxopropyl)amino]-4-carboxy-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
CID 22700274
2-[[5-amino-2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-carboxypropanoyl]amino]-5-oxopentanoyl]amino]butanedioic acid
CID 18501925
5-amino-2-[[4-amino-2-[[5-amino-2-[(2-amino-3-methylpentanoyl)amino]-5-oxopentanoyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoic acid
CID 18293855
2-[[4-amino-2-[[5-amino-2-[(2-amino-3-methylpentanoyl)amino]-5-oxopentanoyl]amino]-4-oxobutanoyl]amino]-3-methylpentanoic acid
CID 18293858
(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-4-oxobutanoyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-4-oxobutanoic acid
CID 175944133
2-[[5-amino-2-[[5-amino-2-[(2-amino-3-methylpentanoyl)amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]butanedioic acid
CID 18293932
2-[[2-[[4-carboxy-2-[(2,4-diamino-4-oxobutanoyl)amino]butanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoic acid
CID 22654462
5-[(3-amino-1-carboxy-3-oxopropyl)amino]-4-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-methylbutanoyl]amino]-5-oxopentanoic acid
CID 18744799

Frequently Asked Questions

What is the IUPAC name of 5-[[1-[(3-amino-1-carboxy-3-oxopropyl)amino]-3-methyl-1-oxobutan-2-yl]amino]-4-[(2-amino-3-methylpentanoyl)amino]-5-oxopentanoic acid?
The IUPAC name of 5-[[1-[(3-amino-1-carboxy-3-oxopropyl)amino]-3-methyl-1-oxobutan-2-yl]amino]-4-[(2-amino-3-methylpentanoyl)amino]-5-oxopentanoic acid (CID 18293791) is 5-[[1-[(3-amino-1-carboxy-3-oxopropyl)amino]-3-methyl-1-oxobutan-2-yl]amino]-4-[(2-amino-3-methylpentanoyl)amino]-5-oxopentanoic acid.
What is the SMILES notation for 5-[[1-[(3-amino-1-carboxy-3-oxopropyl)amino]-3-methyl-1-oxobutan-2-yl]amino]-4-[(2-amino-3-methylpentanoyl)amino]-5-oxopentanoic acid?
The canonical SMILES for 5-[[1-[(3-amino-1-carboxy-3-oxopropyl)amino]-3-methyl-1-oxobutan-2-yl]amino]-4-[(2-amino-3-methylpentanoyl)amino]-5-oxopentanoic acid is CCC(C)C(N)C(=O)NC(CCC(=O)O)C(=O)NC(C(=O)NC(CC(N)=O)C(=O)O)C(C)C.
What is the InChIKey of 5-[[1-[(3-amino-1-carboxy-3-oxopropyl)amino]-3-methyl-1-oxobutan-2-yl]amino]-4-[(2-amino-3-methylpentanoyl)amino]-5-oxopentanoic acid?
The InChIKey is WBZUGEFKOPOELV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H35N5O8/c1-5-10(4)15(22)18(30)23-11(6-7-14(27)28)17(29)25-16(9(2)3)19(31)24-12(20(32)33)8-13(21)26/h9-12,15-16H,5-8,22H2,1-4H3,(H2,21,26)(H,23,30)(H,24,31)(H,25,29)(H,27,28)(H,32,33).
What are the key properties of 5-[[1-[(3-amino-1-carboxy-3-oxopropyl)amino]-3-methyl-1-oxobutan-2-yl]amino]-4-[(2-amino-3-methylpentanoyl)amino]-5-oxopentanoic acid?
5-[[1-[(3-amino-1-carboxy-3-oxopropyl)amino]-3-methyl-1-oxobutan-2-yl]amino]-4-[(2-amino-3-methylpentanoyl)amino]-5-oxopentanoic acid has a molecular weight of 473.53 g/mol, XLogP of -1.71, 15 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[1-[(3-amino-1-carboxy-3-oxopropyl)amino]-3-methyl-1-oxobutan-2-yl]amino]-4-[(2-amino-3-methylpentanoyl)amino]-5-oxopentanoic acid is sourced from PubChem (CID 18293791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).