2-[[5-amino-2-[[5-amino-2-[(2-amino-3-hydroxybutanoyl)amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoic acid

C17H30N6O9 — CID 18747627

IUPAC2-[[5-amino-2-[[5-amino-2-[(2-amino-3-hydroxybutanoyl)amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoic acid
SMILESCC(O)C(N)C(=O)NC(CCC(N)=O)C(=O)NC(CCC(N)=O)C(=O)NC(CO)C(=O)O
InChIInChI=1S/C17H30N6O9/c1-7(25)13(20)16(30)22-9(3-5-12(19)27)14(28)21-8(2-4-11(18)26)15(29)23-10(6-24)17(31)32/h7-10,13,24-25H,2-6,20H2,1H3,(H2,18,26)(H2,19,27)(H,21,28)(H,22,30)(H,23,29)(H,31,32)
InChIKeyKZJXPSAHSTVUMP-UHFFFAOYSA-N
MW462.46 g/mol
LogP-5.24
Rot. Bonds15

About 2-[[5-amino-2-[[5-amino-2-[(2-amino-3-hydroxybutanoyl)amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoic acid

2-[[5-amino-2-[[5-amino-2-[(2-amino-3-hydroxybutanoyl)amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoic acid (PubChem CID 18747627) has the molecular formula C17H30N6O9 and a molecular weight of 462.46 g/mol. Its IUPAC name is 2-[[5-amino-2-[[5-amino-2-[(2-amino-3-hydroxybutanoyl)amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoic acid.

Molecular Properties

Compound Name2-[[5-amino-2-[[5-amino-2-[(2-amino-3-hydroxybutanoyl)amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoic acid
PubChem CID18747627
Molecular FormulaC17H30N6O9
Molecular Weight462.46 g/mol
Exact Mass462.21
IUPAC Name2-[[5-amino-2-[[5-amino-2-[(2-amino-3-hydroxybutanoyl)amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoic acid
SMILESCC(O)C(N)C(=O)NC(CCC(N)=O)C(=O)NC(CCC(N)=O)C(=O)NC(CO)C(=O)O
InChIInChI=1S/C17H30N6O9/c1-7(25)13(20)16(30)22-9(3-5-12(19)27)14(28)21-8(2-4-11(18)26)15(29)23-10(6-24)17(31)32/h7-10,13,24-25H,2-6,20H2,1H3,(H2,18,26)(H2,19,27)(H,21,28)(H,22,30)(H,23,29)(H,31,32)
InChIKeyKZJXPSAHSTVUMP-UHFFFAOYSA-N
XLogP-5.24
TPSA277.26 Ų
H-Bond Donors9
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.46
LogP ≤ 5-5.24
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 109

Analyze 2-[[5-amino-2-[[5-amino-2-[(2-amino-3-hydroxybutanoyl)amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoic acid with MolForge

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Related Compounds

(2S)-2-[[(2S)-4-amino-2-[[(2S)-5-amino-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-5-oxopentanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoic acid
CID 175735307
2-[[5-amino-2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-4-methylsulfanylbutanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoic acid
CID 18750022
4-[(2-amino-3-hydroxybutanoyl)amino]-5-[(1-carboxy-2-hydroxyethyl)amino]-5-oxopentanoic acid
CID 18224284
2-[[5-amino-2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-methylpentanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoic acid
CID 18748827
5-amino-2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]-5-oxopentanoic acid
CID 19940383
2-[[5-amino-2-[(2-amino-3-hydroxybutanoyl)amino]-5-oxopentanoyl]amino]-4-methylpentanoic acid
CID 18224298
(2S)-2-[[(2S)-2-[[(2R)-2-[(2-amino-3-hydroxybutanoyl)amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoic acid
CID 87620003
(2S)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoic acid
CID 145458197
4-[2-[(2-amino-3-hydroxybutanoyl)amino]propanoylamino]-5-[(1-carboxy-2-hydroxyethyl)amino]-5-oxopentanoic acid
CID 18745212
5-amino-2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-sulfanylpropanoyl]amino]-5-oxopentanoic acid
CID 18224255
2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-4-carboxybutanoyl]amino]-3-hydroxypropanoyl]amino]pentanedioic acid
CID 18747397
2-[[4-amino-2-[(2-amino-3-hydroxybutanoyl)amino]-4-oxobutanoyl]amino]-3-hydroxypropanoic acid
CID 18224226

Frequently Asked Questions

What is the IUPAC name of 2-[[5-amino-2-[[5-amino-2-[(2-amino-3-hydroxybutanoyl)amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoic acid?
The IUPAC name of 2-[[5-amino-2-[[5-amino-2-[(2-amino-3-hydroxybutanoyl)amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoic acid (CID 18747627) is 2-[[5-amino-2-[[5-amino-2-[(2-amino-3-hydroxybutanoyl)amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoic acid.
What is the SMILES notation for 2-[[5-amino-2-[[5-amino-2-[(2-amino-3-hydroxybutanoyl)amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoic acid?
The canonical SMILES for 2-[[5-amino-2-[[5-amino-2-[(2-amino-3-hydroxybutanoyl)amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoic acid is CC(O)C(N)C(=O)NC(CCC(N)=O)C(=O)NC(CCC(N)=O)C(=O)NC(CO)C(=O)O.
What is the InChIKey of 2-[[5-amino-2-[[5-amino-2-[(2-amino-3-hydroxybutanoyl)amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoic acid?
The InChIKey is KZJXPSAHSTVUMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N6O9/c1-7(25)13(20)16(30)22-9(3-5-12(19)27)14(28)21-8(2-4-11(18)26)15(29)23-10(6-24)17(31)32/h7-10,13,24-25H,2-6,20H2,1H3,(H2,18,26)(H2,19,27)(H,21,28)(H,22,30)(H,23,29)(H,31,32).
What are the key properties of 2-[[5-amino-2-[[5-amino-2-[(2-amino-3-hydroxybutanoyl)amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoic acid?
2-[[5-amino-2-[[5-amino-2-[(2-amino-3-hydroxybutanoyl)amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoic acid has a molecular weight of 462.46 g/mol, XLogP of -5.24, 15 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-amino-2-[[5-amino-2-[(2-amino-3-hydroxybutanoyl)amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoic acid is sourced from PubChem (CID 18747627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).