3-amino-4-[[1-[[5-amino-1-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-1,5-dioxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-oxobutanoic acid

C19H29N7O9 — CID 18253017

IUPAC3-amino-4-[[1-[[5-amino-1-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-1,5-dioxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-oxobutanoic acid
SMILESCC(O)C(NC(=O)C(N)CC(=O)O)C(=O)NC(CCC(N)=O)C(=O)NC(Cc1cnc[nH]1)C(=O)O
InChIInChI=1S/C19H29N7O9/c1-8(27)15(26-16(31)10(20)5-14(29)30)18(33)24-11(2-3-13(21)28)17(32)25-12(19(34)35)4-9-6-22-7-23-9/h6-8,10-12,15,27H,2-5,20H2,1H3,(H2,21,28)(H,22,23)(H,24,33)(H,25,32)(H,26,31)(H,29,30)(H,34,35)
InChIKeyHCYZRTORXXWIQV-UHFFFAOYSA-N
MW499.48 g/mol
LogP-4.06
Rot. Bonds15

About 3-amino-4-[[1-[[5-amino-1-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-1,5-dioxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-oxobutanoic acid

3-amino-4-[[1-[[5-amino-1-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-1,5-dioxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-oxobutanoic acid (PubChem CID 18253017) has the molecular formula C19H29N7O9 and a molecular weight of 499.48 g/mol. Its IUPAC name is 3-amino-4-[[1-[[5-amino-1-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-1,5-dioxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name3-amino-4-[[1-[[5-amino-1-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-1,5-dioxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-oxobutanoic acid
PubChem CID18253017
Molecular FormulaC19H29N7O9
Molecular Weight499.48 g/mol
Exact Mass499.20
IUPAC Name3-amino-4-[[1-[[5-amino-1-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-1,5-dioxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-oxobutanoic acid
SMILESCC(O)C(NC(=O)C(N)CC(=O)O)C(=O)NC(CCC(N)=O)C(=O)NC(Cc1cnc[nH]1)C(=O)O
InChIInChI=1S/C19H29N7O9/c1-8(27)15(26-16(31)10(20)5-14(29)30)18(33)24-11(2-3-13(21)28)17(32)25-12(19(34)35)4-9-6-22-7-23-9/h6-8,10-12,15,27H,2-5,20H2,1H3,(H2,21,28)(H,22,23)(H,24,33)(H,25,32)(H,26,31)(H,29,30)(H,34,35)
InChIKeyHCYZRTORXXWIQV-UHFFFAOYSA-N
XLogP-4.06
TPSA279.92 Ų
H-Bond Donors9
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.48
LogP ≤ 5-4.06
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 109

Analyze 3-amino-4-[[1-[[5-amino-1-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-1,5-dioxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-oxobutanoic acid with MolForge

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Launch Full Analysis

Related Compounds

4-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-hydroxybutanoyl]amino]-5-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-5-oxopentanoic acid
CID 18252997
2-[[5-amino-2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-hydroxybutanoyl]amino]-5-oxopentanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 18743628
(2S)-2-[[(2S,3R)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-3-hydroxybutanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 10045548
2-[[4-amino-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-hydroxybutanoyl]amino]-4-oxobutanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 18483202
4-amino-2-[[2-[[5-amino-2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxybutanoyl]amino]-4-oxobutanoic acid
CID 18495348
5-amino-2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-4-carboxybutanoyl]amino]-5-oxopentanoic acid
CID 18499112
3-amino-4-[[1-[[1-[(3-amino-1-carboxy-3-oxopropyl)amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 18250019
2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 18483362
4-amino-5-[[4-amino-1-[[1-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-5-oxopentanoic acid
CID 18263579
2-[[5-amino-2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-5-oxopentanoyl]amino]-3-methylbutanoic acid
CID 18499145
2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-hydroxybutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxybutanoic acid
CID 18483330
5-amino-2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-sulfanylpropanoyl]amino]-3-hydroxybutanoyl]amino]-5-oxopentanoic acid
CID 18494554

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[[1-[[5-amino-1-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-1,5-dioxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-oxobutanoic acid?
The IUPAC name of 3-amino-4-[[1-[[5-amino-1-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-1,5-dioxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-oxobutanoic acid (CID 18253017) is 3-amino-4-[[1-[[5-amino-1-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-1,5-dioxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-oxobutanoic acid.
What is the SMILES notation for 3-amino-4-[[1-[[5-amino-1-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-1,5-dioxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-oxobutanoic acid?
The canonical SMILES for 3-amino-4-[[1-[[5-amino-1-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-1,5-dioxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-oxobutanoic acid is CC(O)C(NC(=O)C(N)CC(=O)O)C(=O)NC(CCC(N)=O)C(=O)NC(Cc1cnc[nH]1)C(=O)O.
What is the InChIKey of 3-amino-4-[[1-[[5-amino-1-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-1,5-dioxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-oxobutanoic acid?
The InChIKey is HCYZRTORXXWIQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N7O9/c1-8(27)15(26-16(31)10(20)5-14(29)30)18(33)24-11(2-3-13(21)28)17(32)25-12(19(34)35)4-9-6-22-7-23-9/h6-8,10-12,15,27H,2-5,20H2,1H3,(H2,21,28)(H,22,23)(H,24,33)(H,25,32)(H,26,31)(H,29,30)(H,34,35).
What are the key properties of 3-amino-4-[[1-[[5-amino-1-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-1,5-dioxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-oxobutanoic acid?
3-amino-4-[[1-[[5-amino-1-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-1,5-dioxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-oxobutanoic acid has a molecular weight of 499.48 g/mol, XLogP of -4.06, 15 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-[[1-[[5-amino-1-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-1,5-dioxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 18253017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).