2-[[2-[[5-amino-2-[(2-amino-4-methylpentanoyl)amino]-5-oxopentanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoic acid

C21H37N5O8 — CID 22704899

IUPAC2-[[2-[[5-amino-2-[(2-amino-4-methylpentanoyl)amino]-5-oxopentanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoic acid
SMILESCC(C)CC(N)C(=O)NC(CCC(N)=O)C(=O)NC(CC(=O)O)C(=O)NC(CC(C)C)C(=O)O
InChIInChI=1S/C21H37N5O8/c1-10(2)7-12(22)18(30)24-13(5-6-16(23)27)19(31)25-14(9-17(28)29)20(32)26-15(21(33)34)8-11(3)4/h10-15H,5-9,22H2,1-4H3,(H2,23,27)(H,24,30)(H,25,31)(H,26,32)(H,28,29)(H,33,34)
InChIKeyQBIBKVNZBDLAJB-UHFFFAOYSA-N
MW487.55 g/mol
LogP-1.31
Rot. Bonds16

About 2-[[2-[[5-amino-2-[(2-amino-4-methylpentanoyl)amino]-5-oxopentanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoic acid

2-[[2-[[5-amino-2-[(2-amino-4-methylpentanoyl)amino]-5-oxopentanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoic acid (PubChem CID 22704899) has the molecular formula C21H37N5O8 and a molecular weight of 487.55 g/mol. Its IUPAC name is 2-[[2-[[5-amino-2-[(2-amino-4-methylpentanoyl)amino]-5-oxopentanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name2-[[2-[[5-amino-2-[(2-amino-4-methylpentanoyl)amino]-5-oxopentanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoic acid
PubChem CID22704899
Molecular FormulaC21H37N5O8
Molecular Weight487.55 g/mol
Exact Mass487.26
IUPAC Name2-[[2-[[5-amino-2-[(2-amino-4-methylpentanoyl)amino]-5-oxopentanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoic acid
SMILESCC(C)CC(N)C(=O)NC(CCC(N)=O)C(=O)NC(CC(=O)O)C(=O)NC(CC(C)C)C(=O)O
InChIInChI=1S/C21H37N5O8/c1-10(2)7-12(22)18(30)24-13(5-6-16(23)27)19(31)25-14(9-17(28)29)20(32)26-15(21(33)34)8-11(3)4/h10-15H,5-9,22H2,1-4H3,(H2,23,27)(H,24,30)(H,25,31)(H,26,32)(H,28,29)(H,33,34)
InChIKeyQBIBKVNZBDLAJB-UHFFFAOYSA-N
XLogP-1.31
TPSA231.01 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.55
LogP ≤ 5-1.31
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Analyze 2-[[2-[[5-amino-2-[(2-amino-4-methylpentanoyl)amino]-5-oxopentanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoic acid with MolForge

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Launch Full Analysis

Related Compounds

2-[[5-amino-2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-carboxypropanoyl]amino]-5-oxopentanoyl]amino]pentanedioic acid
CID 22703768
2-[[5-amino-2-[[4-amino-2-[(2-amino-3-carboxypropanoyl)amino]-4-oxobutanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoic acid
CID 18247433
(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
2-[[4-amino-2-[[5-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-5-oxopentanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoic acid
CID 22654523
2-[[5-amino-2-[[5-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoic acid
CID 22654603
2-[[2-[[5-amino-2-[(2-amino-4-methylpentanoyl)amino]-5-oxopentanoyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid
CID 22704933
2-[[5-amino-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoic acid
CID 22656200
(2S)-2-[[(2S)-4-carboxy-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]butanoyl]amino]-4-methylpentanoic acid
CID 145454102
2-[[2-[[5-amino-2-[(2-amino-4-carboxybutanoyl)amino]-5-oxopentanoyl]amino]-4-carboxybutanoyl]amino]-4-methylpentanoic acid
CID 18264946
5-amino-2-[[2-[[5-amino-2-[(2-amino-4-methylpentanoyl)amino]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoic acid
CID 22705034
5-amino-2-[[5-amino-2-[[2-[(2-amino-4-methylpentanoyl)amino]-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoic acid
CID 22706541

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[5-amino-2-[(2-amino-4-methylpentanoyl)amino]-5-oxopentanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoic acid?
The IUPAC name of 2-[[2-[[5-amino-2-[(2-amino-4-methylpentanoyl)amino]-5-oxopentanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoic acid (CID 22704899) is 2-[[2-[[5-amino-2-[(2-amino-4-methylpentanoyl)amino]-5-oxopentanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoic acid.
What is the SMILES notation for 2-[[2-[[5-amino-2-[(2-amino-4-methylpentanoyl)amino]-5-oxopentanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoic acid?
The canonical SMILES for 2-[[2-[[5-amino-2-[(2-amino-4-methylpentanoyl)amino]-5-oxopentanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoic acid is CC(C)CC(N)C(=O)NC(CCC(N)=O)C(=O)NC(CC(=O)O)C(=O)NC(CC(C)C)C(=O)O.
What is the InChIKey of 2-[[2-[[5-amino-2-[(2-amino-4-methylpentanoyl)amino]-5-oxopentanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoic acid?
The InChIKey is QBIBKVNZBDLAJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H37N5O8/c1-10(2)7-12(22)18(30)24-13(5-6-16(23)27)19(31)25-14(9-17(28)29)20(32)26-15(21(33)34)8-11(3)4/h10-15H,5-9,22H2,1-4H3,(H2,23,27)(H,24,30)(H,25,31)(H,26,32)(H,28,29)(H,33,34).
What are the key properties of 2-[[2-[[5-amino-2-[(2-amino-4-methylpentanoyl)amino]-5-oxopentanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoic acid?
2-[[2-[[5-amino-2-[(2-amino-4-methylpentanoyl)amino]-5-oxopentanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoic acid has a molecular weight of 487.55 g/mol, XLogP of -1.31, 16 rotatable bonds, 7 hydrogen bond donors, and 7 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]-3-carboxypropanoyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 22704899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).