4-amino-5-[[4-amino-1-[[1-[(1-carboxy-2-hydroxypropyl)amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-5-oxopentanoic acid

C17H29N5O10 — CID 18263587

IUPAC4-amino-5-[[4-amino-1-[[1-[(1-carboxy-2-hydroxypropyl)amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-5-oxopentanoic acid
SMILESCC(O)C(NC(=O)C(NC(=O)C(CC(N)=O)NC(=O)C(N)CCC(=O)O)C(C)O)C(=O)O
InChIInChI=1S/C17H29N5O10/c1-6(23)12(16(30)22-13(7(2)24)17(31)32)21-15(29)9(5-10(19)25)20-14(28)8(18)3-4-11(26)27/h6-9,12-13,23-24H,3-5,18H2,1-2H3,(H2,19,25)(H,20,28)(H,21,29)(H,22,30)(H,26,27)(H,31,32)
InChIKeyHUBMOKOJDYCKIT-UHFFFAOYSA-N
MW463.44 g/mol
LogP-4.65
Rot. Bonds14

About 4-amino-5-[[4-amino-1-[[1-[(1-carboxy-2-hydroxypropyl)amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-5-oxopentanoic acid

4-amino-5-[[4-amino-1-[[1-[(1-carboxy-2-hydroxypropyl)amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 18263587) has the molecular formula C17H29N5O10 and a molecular weight of 463.44 g/mol. Its IUPAC name is 4-amino-5-[[4-amino-1-[[1-[(1-carboxy-2-hydroxypropyl)amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name4-amino-5-[[4-amino-1-[[1-[(1-carboxy-2-hydroxypropyl)amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-5-oxopentanoic acid
PubChem CID18263587
Molecular FormulaC17H29N5O10
Molecular Weight463.44 g/mol
Exact Mass463.19
IUPAC Name4-amino-5-[[4-amino-1-[[1-[(1-carboxy-2-hydroxypropyl)amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-5-oxopentanoic acid
SMILESCC(O)C(NC(=O)C(NC(=O)C(CC(N)=O)NC(=O)C(N)CCC(=O)O)C(C)O)C(=O)O
InChIInChI=1S/C17H29N5O10/c1-6(23)12(16(30)22-13(7(2)24)17(31)32)21-15(29)9(5-10(19)25)20-14(28)8(18)3-4-11(26)27/h6-9,12-13,23-24H,3-5,18H2,1-2H3,(H2,19,25)(H,20,28)(H,21,29)(H,22,30)(H,26,27)(H,31,32)
InChIKeyHUBMOKOJDYCKIT-UHFFFAOYSA-N
XLogP-4.65
TPSA271.47 Ų
H-Bond Donors9
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.44
LogP ≤ 5-4.65
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 109

Analyze 4-amino-5-[[4-amino-1-[[1-[(1-carboxy-2-hydroxypropyl)amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-5-oxopentanoic acid with MolForge

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Launch Full Analysis

Related Compounds

4-amino-5-[[4-carboxy-1-[[1-[(1-carboxy-2-hydroxypropyl)amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
CID 18264775
2-[[4-amino-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-hydroxybutanoyl]amino]-4-oxobutanoyl]amino]butanedioic acid
CID 18483197
4-amino-5-[[1-[[4-amino-1-[[1-[[1-[(1-carboxy-2-methylpropyl)amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
CID 87616147
4-amino-5-[[5-amino-1-[[3-carboxy-1-[(1-carboxy-2-hydroxypropyl)amino]-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-oxopentanoic acid
CID 18264912
2-[[2-[[4-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoic acid
CID 18477881
4-amino-5-[[1-[[1-[(1-carboxy-2-hydroxypropyl)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
CID 22699071
4-amino-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-hydroxybutanoyl]amino]-4-oxobutanoic acid
CID 18220817
3-amino-4-[[1-[[4-amino-1-[(1-carboxy-2-hydroxypropyl)amino]-1,4-dioxobutan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 18247759
2-[[5-amino-2-[[2-[(2-amino-4-carboxybutanoyl)amino]-3-hydroxybutanoyl]amino]-5-oxopentanoyl]amino]butanedioic acid
CID 22699098
5-[[1-[(1-carboxy-2-methylpropyl)amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-[(2,5-diamino-5-oxopentanoyl)amino]-5-oxopentanoic acid
CID 18479101
2-[[4-amino-2-[[4-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-4-oxobutanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxybutanoic acid
CID 22652931
2-[[2-[[4-carboxy-2-[(2,5-diamino-5-oxopentanoyl)amino]butanoyl]amino]-3-hydroxybutanoyl]amino]pentanedioic acid
CID 18479087

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-[[4-amino-1-[[1-[(1-carboxy-2-hydroxypropyl)amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-5-oxopentanoic acid?
The IUPAC name of 4-amino-5-[[4-amino-1-[[1-[(1-carboxy-2-hydroxypropyl)amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-5-oxopentanoic acid (CID 18263587) is 4-amino-5-[[4-amino-1-[[1-[(1-carboxy-2-hydroxypropyl)amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-5-oxopentanoic acid.
What is the SMILES notation for 4-amino-5-[[4-amino-1-[[1-[(1-carboxy-2-hydroxypropyl)amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-5-oxopentanoic acid?
The canonical SMILES for 4-amino-5-[[4-amino-1-[[1-[(1-carboxy-2-hydroxypropyl)amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-5-oxopentanoic acid is CC(O)C(NC(=O)C(NC(=O)C(CC(N)=O)NC(=O)C(N)CCC(=O)O)C(C)O)C(=O)O.
What is the InChIKey of 4-amino-5-[[4-amino-1-[[1-[(1-carboxy-2-hydroxypropyl)amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-5-oxopentanoic acid?
The InChIKey is HUBMOKOJDYCKIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N5O10/c1-6(23)12(16(30)22-13(7(2)24)17(31)32)21-15(29)9(5-10(19)25)20-14(28)8(18)3-4-11(26)27/h6-9,12-13,23-24H,3-5,18H2,1-2H3,(H2,19,25)(H,20,28)(H,21,29)(H,22,30)(H,26,27)(H,31,32).
What are the key properties of 4-amino-5-[[4-amino-1-[[1-[(1-carboxy-2-hydroxypropyl)amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-5-oxopentanoic acid?
4-amino-5-[[4-amino-1-[[1-[(1-carboxy-2-hydroxypropyl)amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 463.44 g/mol, XLogP of -4.65, 14 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-[[4-amino-1-[[1-[(1-carboxy-2-hydroxypropyl)amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 18263587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).