4-amino-2-[[4-amino-2-[[2-[(2-aminoacetyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-oxobutanoyl]amino]-4-oxobutanoic acid

C16H24N8O7 — CID 18487928

IUPAC4-amino-2-[[4-amino-2-[[2-[(2-aminoacetyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-oxobutanoyl]amino]-4-oxobutanoic acid
SMILESNCC(=O)NC(Cc1cnc[nH]1)C(=O)NC(CC(N)=O)C(=O)NC(CC(N)=O)C(=O)O
InChIInChI=1S/C16H24N8O7/c17-4-13(27)22-8(1-7-5-20-6-21-7)14(28)23-9(2-11(18)25)15(29)24-10(16(30)31)3-12(19)26/h5-6,8-10H,1-4,17H2,(H2,18,25)(H2,19,26)(H,20,21)(H,22,27)(H,23,28)(H,24,29)(H,30,31)
InChIKeyGWUKGEHQPHJGPE-UHFFFAOYSA-N
MW440.42 g/mol
LogP-4.80
Rot. Bonds13

About 4-amino-2-[[4-amino-2-[[2-[(2-aminoacetyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-oxobutanoyl]amino]-4-oxobutanoic acid

4-amino-2-[[4-amino-2-[[2-[(2-aminoacetyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-oxobutanoyl]amino]-4-oxobutanoic acid (PubChem CID 18487928) has the molecular formula C16H24N8O7 and a molecular weight of 440.42 g/mol. Its IUPAC name is 4-amino-2-[[4-amino-2-[[2-[(2-aminoacetyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-oxobutanoyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-amino-2-[[4-amino-2-[[2-[(2-aminoacetyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-oxobutanoyl]amino]-4-oxobutanoic acid
PubChem CID18487928
Molecular FormulaC16H24N8O7
Molecular Weight440.42 g/mol
Exact Mass440.18
IUPAC Name4-amino-2-[[4-amino-2-[[2-[(2-aminoacetyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-oxobutanoyl]amino]-4-oxobutanoic acid
SMILESNCC(=O)NC(Cc1cnc[nH]1)C(=O)NC(CC(N)=O)C(=O)NC(CC(N)=O)C(=O)O
InChIInChI=1S/C16H24N8O7/c17-4-13(27)22-8(1-7-5-20-6-21-7)14(28)23-9(2-11(18)25)15(29)24-10(16(30)31)3-12(19)26/h5-6,8-10H,1-4,17H2,(H2,18,25)(H2,19,26)(H,20,21)(H,22,27)(H,23,28)(H,24,29)(H,30,31)
InChIKeyGWUKGEHQPHJGPE-UHFFFAOYSA-N
XLogP-4.80
TPSA265.48 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.42
LogP ≤ 5-4.80
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

Analyze 4-amino-2-[[4-amino-2-[[2-[(2-aminoacetyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-oxobutanoyl]amino]-4-oxobutanoic acid with MolForge

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Related Compounds

(2S)-2-[[(2S)-4-amino-2-[(2-aminoacetyl)amino]-4-oxobutanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 145455580
2-[[4-amino-2-[[2-[(2-aminoacetyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-oxobutanoyl]amino]pentanedioic acid
CID 18487931
(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]butanedioic acid
CID 145455627
3-[[2-[(2-aminoacetyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-4-oxobutanoic acid
CID 18487954
4-amino-2-[[2-[[2-[(2-aminoacetyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-oxobutanoic acid
CID 18488127
2-[[2-[[4-amino-2-[(2-aminoacetyl)amino]-4-oxobutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 18485714
2-[[2-[[4-amino-2-[(2-aminoacetyl)amino]-4-oxobutanoyl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 18485684
5-amino-2-[[2-[[2-[(2-aminoacetyl)amino]-4-carboxybutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxopentanoic acid
CID 18486898
3-[(2-aminoacetyl)amino]-4-[[1-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 18486244
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-hydroxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 71359752
2-[[2-[[2-[(2-aminoacetyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoic acid
CID 18488200
(4S)-4-[(2-aminoacetyl)amino]-5-[[(1S)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-5-oxopentanoic acid
CID 91975658

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-[[4-amino-2-[[2-[(2-aminoacetyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-oxobutanoyl]amino]-4-oxobutanoic acid?
The IUPAC name of 4-amino-2-[[4-amino-2-[[2-[(2-aminoacetyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-oxobutanoyl]amino]-4-oxobutanoic acid (CID 18487928) is 4-amino-2-[[4-amino-2-[[2-[(2-aminoacetyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-oxobutanoyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for 4-amino-2-[[4-amino-2-[[2-[(2-aminoacetyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-oxobutanoyl]amino]-4-oxobutanoic acid?
The canonical SMILES for 4-amino-2-[[4-amino-2-[[2-[(2-aminoacetyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-oxobutanoyl]amino]-4-oxobutanoic acid is NCC(=O)NC(Cc1cnc[nH]1)C(=O)NC(CC(N)=O)C(=O)NC(CC(N)=O)C(=O)O.
What is the InChIKey of 4-amino-2-[[4-amino-2-[[2-[(2-aminoacetyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-oxobutanoyl]amino]-4-oxobutanoic acid?
The InChIKey is GWUKGEHQPHJGPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N8O7/c17-4-13(27)22-8(1-7-5-20-6-21-7)14(28)23-9(2-11(18)25)15(29)24-10(16(30)31)3-12(19)26/h5-6,8-10H,1-4,17H2,(H2,18,25)(H2,19,26)(H,20,21)(H,22,27)(H,23,28)(H,24,29)(H,30,31).
What are the key properties of 4-amino-2-[[4-amino-2-[[2-[(2-aminoacetyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-oxobutanoyl]amino]-4-oxobutanoic acid?
4-amino-2-[[4-amino-2-[[2-[(2-aminoacetyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-oxobutanoyl]amino]-4-oxobutanoic acid has a molecular weight of 440.42 g/mol, XLogP of -4.80, 13 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-[[4-amino-2-[[2-[(2-aminoacetyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-oxobutanoyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 18487928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).