2-[[2-[[5-amino-2-[(2-amino-4-methylpentanoyl)amino]-5-oxopentanoyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid

C21H35N5O10 — CID 22704933

IUPAC2-[[2-[[5-amino-2-[(2-amino-4-methylpentanoyl)amino]-5-oxopentanoyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid
SMILESCC(C)CC(N)C(=O)NC(CCC(N)=O)C(=O)NC(CCC(=O)O)C(=O)NC(CCC(=O)O)C(=O)O
InChIInChI=1S/C21H35N5O10/c1-10(2)9-11(22)18(32)24-12(3-6-15(23)27)19(33)25-13(4-7-16(28)29)20(34)26-14(21(35)36)5-8-17(30)31/h10-14H,3-9,22H2,1-2H3,(H2,23,27)(H,24,32)(H,25,33)(H,26,34)(H,28,29)(H,30,31)(H,35,36)
InChIKeyXWTRZAXIXVALCZ-UHFFFAOYSA-N
MW517.54 g/mol
LogP-2.11
Rot. Bonds18

About 2-[[2-[[5-amino-2-[(2-amino-4-methylpentanoyl)amino]-5-oxopentanoyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid

2-[[2-[[5-amino-2-[(2-amino-4-methylpentanoyl)amino]-5-oxopentanoyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid (PubChem CID 22704933) has the molecular formula C21H35N5O10 and a molecular weight of 517.54 g/mol. Its IUPAC name is 2-[[2-[[5-amino-2-[(2-amino-4-methylpentanoyl)amino]-5-oxopentanoyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid.

Molecular Properties

Compound Name2-[[2-[[5-amino-2-[(2-amino-4-methylpentanoyl)amino]-5-oxopentanoyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid
PubChem CID22704933
Molecular FormulaC21H35N5O10
Molecular Weight517.54 g/mol
Exact Mass517.24
IUPAC Name2-[[2-[[5-amino-2-[(2-amino-4-methylpentanoyl)amino]-5-oxopentanoyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid
SMILESCC(C)CC(N)C(=O)NC(CCC(N)=O)C(=O)NC(CCC(=O)O)C(=O)NC(CCC(=O)O)C(=O)O
InChIInChI=1S/C21H35N5O10/c1-10(2)9-11(22)18(32)24-12(3-6-15(23)27)19(33)25-13(4-7-16(28)29)20(34)26-14(21(35)36)5-8-17(30)31/h10-14H,3-9,22H2,1-2H3,(H2,23,27)(H,24,32)(H,25,33)(H,26,34)(H,28,29)(H,30,31)(H,35,36)
InChIKeyXWTRZAXIXVALCZ-UHFFFAOYSA-N
XLogP-2.11
TPSA268.31 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.54
LogP ≤ 5-2.11
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

Analyze 2-[[2-[[5-amino-2-[(2-amino-4-methylpentanoyl)amino]-5-oxopentanoyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid with MolForge

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Related Compounds

2-[[5-amino-2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-carboxypropanoyl]amino]-5-oxopentanoyl]amino]pentanedioic acid
CID 22703768
(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid
CID 145456412
2-[[4-amino-2-[[2-[(2-amino-4-methylpentanoyl)amino]-4-carboxybutanoyl]amino]-4-oxobutanoyl]amino]pentanedioic acid
CID 22704484
5-amino-2-[[5-amino-2-[[2-[(2-amino-4-methylpentanoyl)amino]-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoic acid
CID 22706541
5-amino-2-[[2-[[5-amino-2-[(2-amino-4-methylpentanoyl)amino]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoic acid
CID 22705034
(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]pentanedioic acid
CID 175744807
4-[[5-amino-2-[(2-amino-4-methylpentanoyl)amino]-5-oxopentanoyl]amino]-5-(1-carboxyethylamino)-5-oxopentanoic acid
CID 22704928
2-[[2-[[5-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]pentanedioic acid
CID 18479366
2-[[2-[[5-amino-2-[(2-amino-4-methylpentanoyl)amino]-5-oxopentanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoic acid
CID 22704899
2-[[5-amino-2-[[2-[(2-amino-4-methylpentanoyl)amino]-4-methylsulfanylbutanoyl]amino]-5-oxopentanoyl]amino]pentanedioic acid
CID 18299265
(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-4-methylpentanoyl]amino]-4-carboxybutanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoic acid
CID 11227933
2-[[2-[[5-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-5-oxopentanoyl]amino]-4-carboxybutanoyl]amino]-4-methylpentanoic acid
CID 22654583

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[5-amino-2-[(2-amino-4-methylpentanoyl)amino]-5-oxopentanoyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid?
The IUPAC name of 2-[[2-[[5-amino-2-[(2-amino-4-methylpentanoyl)amino]-5-oxopentanoyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid (CID 22704933) is 2-[[2-[[5-amino-2-[(2-amino-4-methylpentanoyl)amino]-5-oxopentanoyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid.
What is the SMILES notation for 2-[[2-[[5-amino-2-[(2-amino-4-methylpentanoyl)amino]-5-oxopentanoyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid?
The canonical SMILES for 2-[[2-[[5-amino-2-[(2-amino-4-methylpentanoyl)amino]-5-oxopentanoyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid is CC(C)CC(N)C(=O)NC(CCC(N)=O)C(=O)NC(CCC(=O)O)C(=O)NC(CCC(=O)O)C(=O)O.
What is the InChIKey of 2-[[2-[[5-amino-2-[(2-amino-4-methylpentanoyl)amino]-5-oxopentanoyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid?
The InChIKey is XWTRZAXIXVALCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35N5O10/c1-10(2)9-11(22)18(32)24-12(3-6-15(23)27)19(33)25-13(4-7-16(28)29)20(34)26-14(21(35)36)5-8-17(30)31/h10-14H,3-9,22H2,1-2H3,(H2,23,27)(H,24,32)(H,25,33)(H,26,34)(H,28,29)(H,30,31)(H,35,36).
What are the key properties of 2-[[2-[[5-amino-2-[(2-amino-4-methylpentanoyl)amino]-5-oxopentanoyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid?
2-[[2-[[5-amino-2-[(2-amino-4-methylpentanoyl)amino]-5-oxopentanoyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid has a molecular weight of 517.54 g/mol, XLogP of -2.11, 18 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[5-amino-2-[(2-amino-4-methylpentanoyl)amino]-5-oxopentanoyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid is sourced from PubChem (CID 22704933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).