2-[[5-amino-2-[2-[(2,5-diamino-5-oxopentanoyl)amino]propanoylamino]-5-oxopentanoyl]amino]butanedioic acid

C17H28N6O9 — CID 22700692

IUPAC2-[[5-amino-2-[2-[(2,5-diamino-5-oxopentanoyl)amino]propanoylamino]-5-oxopentanoyl]amino]butanedioic acid
SMILESCC(NC(=O)C(N)CCC(N)=O)C(=O)NC(CCC(N)=O)C(=O)NC(CC(=O)O)C(=O)O
InChIInChI=1S/C17H28N6O9/c1-7(21-15(29)8(18)2-4-11(19)24)14(28)22-9(3-5-12(20)25)16(30)23-10(17(31)32)6-13(26)27/h7-10H,2-6,18H2,1H3,(H2,19,24)(H2,20,25)(H,21,29)(H,22,28)(H,23,30)(H,26,27)(H,31,32)
InChIKeyHBUONXQHLJSBRB-UHFFFAOYSA-N
MW460.44 g/mol
LogP-4.12
Rot. Bonds15

About 2-[[5-amino-2-[2-[(2,5-diamino-5-oxopentanoyl)amino]propanoylamino]-5-oxopentanoyl]amino]butanedioic acid

2-[[5-amino-2-[2-[(2,5-diamino-5-oxopentanoyl)amino]propanoylamino]-5-oxopentanoyl]amino]butanedioic acid (PubChem CID 22700692) has the molecular formula C17H28N6O9 and a molecular weight of 460.44 g/mol. Its IUPAC name is 2-[[5-amino-2-[2-[(2,5-diamino-5-oxopentanoyl)amino]propanoylamino]-5-oxopentanoyl]amino]butanedioic acid.

Molecular Properties

Compound Name2-[[5-amino-2-[2-[(2,5-diamino-5-oxopentanoyl)amino]propanoylamino]-5-oxopentanoyl]amino]butanedioic acid
PubChem CID22700692
Molecular FormulaC17H28N6O9
Molecular Weight460.44 g/mol
Exact Mass460.19
IUPAC Name2-[[5-amino-2-[2-[(2,5-diamino-5-oxopentanoyl)amino]propanoylamino]-5-oxopentanoyl]amino]butanedioic acid
SMILESCC(NC(=O)C(N)CCC(N)=O)C(=O)NC(CCC(N)=O)C(=O)NC(CC(=O)O)C(=O)O
InChIInChI=1S/C17H28N6O9/c1-7(21-15(29)8(18)2-4-11(19)24)14(28)22-9(3-5-12(20)25)16(30)23-10(17(31)32)6-13(26)27/h7-10H,2-6,18H2,1H3,(H2,19,24)(H2,20,25)(H,21,29)(H,22,28)(H,23,30)(H,26,27)(H,31,32)
InChIKeyHBUONXQHLJSBRB-UHFFFAOYSA-N
XLogP-4.12
TPSA274.10 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.44
LogP ≤ 5-4.12
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

Analyze 2-[[5-amino-2-[2-[(2,5-diamino-5-oxopentanoyl)amino]propanoylamino]-5-oxopentanoyl]amino]butanedioic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-5-amino-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-4-oxobutanoyl]amino]propanoyl]amino]butanedioic acid
CID 10053844
(2S)-4-amino-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]propanoyl]amino]-5-oxopentanoyl]amino]-4-oxobutanoic acid
CID 88715906
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
3-[[5-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]-5-oxopentanoyl]amino]-4-(1-carboxyethylamino)-4-oxobutanoic acid
CID 18479222
(4S)-5-[[(1R)-1-carboxyethyl]amino]-4-[[(2R)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]propanoyl]amino]-5-oxopentanoic acid
CID 175912035
2-[[5-amino-2-[[2-[(2-amino-4-carboxybutanoyl)amino]-3-carboxypropanoyl]amino]-5-oxopentanoyl]amino]butanedioic acid
CID 18263773
2-[[2-[[5-amino-2-[(2-amino-4-carboxybutanoyl)amino]-5-oxopentanoyl]amino]-4-carboxybutanoyl]amino]butanedioic acid
CID 18264939
4-[[1-[(1-carboxy-2-sulfanylethyl)amino]-1-oxopropan-2-yl]amino]-3-[(2,5-diamino-5-oxopentanoyl)amino]-4-oxobutanoic acid
CID 18477969
2-[[5-amino-2-[2-[(2-amino-3-carboxypropanoyl)amino]propanoylamino]-5-oxopentanoyl]amino]pentanedioic acid
CID 18246632
3-amino-4-[[5-amino-1-[[1-(1-carboxyethylamino)-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-oxobutanoic acid
CID 18248899
4-amino-5-[[1-[[4-amino-1-[(3-amino-1-carboxy-3-oxopropyl)amino]-1,4-dioxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 18262503

Frequently Asked Questions

What is the IUPAC name of 2-[[5-amino-2-[2-[(2,5-diamino-5-oxopentanoyl)amino]propanoylamino]-5-oxopentanoyl]amino]butanedioic acid?
The IUPAC name of 2-[[5-amino-2-[2-[(2,5-diamino-5-oxopentanoyl)amino]propanoylamino]-5-oxopentanoyl]amino]butanedioic acid (CID 22700692) is 2-[[5-amino-2-[2-[(2,5-diamino-5-oxopentanoyl)amino]propanoylamino]-5-oxopentanoyl]amino]butanedioic acid.
What is the SMILES notation for 2-[[5-amino-2-[2-[(2,5-diamino-5-oxopentanoyl)amino]propanoylamino]-5-oxopentanoyl]amino]butanedioic acid?
The canonical SMILES for 2-[[5-amino-2-[2-[(2,5-diamino-5-oxopentanoyl)amino]propanoylamino]-5-oxopentanoyl]amino]butanedioic acid is CC(NC(=O)C(N)CCC(N)=O)C(=O)NC(CCC(N)=O)C(=O)NC(CC(=O)O)C(=O)O.
What is the InChIKey of 2-[[5-amino-2-[2-[(2,5-diamino-5-oxopentanoyl)amino]propanoylamino]-5-oxopentanoyl]amino]butanedioic acid?
The InChIKey is HBUONXQHLJSBRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N6O9/c1-7(21-15(29)8(18)2-4-11(19)24)14(28)22-9(3-5-12(20)25)16(30)23-10(17(31)32)6-13(26)27/h7-10H,2-6,18H2,1H3,(H2,19,24)(H2,20,25)(H,21,29)(H,22,28)(H,23,30)(H,26,27)(H,31,32).
What are the key properties of 2-[[5-amino-2-[2-[(2,5-diamino-5-oxopentanoyl)amino]propanoylamino]-5-oxopentanoyl]amino]butanedioic acid?
2-[[5-amino-2-[2-[(2,5-diamino-5-oxopentanoyl)amino]propanoylamino]-5-oxopentanoyl]amino]butanedioic acid has a molecular weight of 460.44 g/mol, XLogP of -4.12, 15 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-amino-2-[2-[(2,5-diamino-5-oxopentanoyl)amino]propanoylamino]-5-oxopentanoyl]amino]butanedioic acid is sourced from PubChem (CID 22700692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).