2-[[5-amino-2-[[2-[(2-aminoacetyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxybutanoic acid

C17H27N7O7 — CID 18488022

IUPAC2-[[5-amino-2-[[2-[(2-aminoacetyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxybutanoic acid
SMILESCC(O)C(NC(=O)C(CCC(N)=O)NC(=O)C(Cc1cnc[nH]1)NC(=O)CN)C(=O)O
InChIInChI=1S/C17H27N7O7/c1-8(25)14(17(30)31)24-15(28)10(2-3-12(19)26)23-16(29)11(22-13(27)5-18)4-9-6-20-7-21-9/h6-8,10-11,14,25H,2-5,18H2,1H3,(H2,19,26)(H,20,21)(H,22,27)(H,23,29)(H,24,28)(H,30,31)
InChIKeyUBRHDVAAUPLBJZ-UHFFFAOYSA-N
MW441.45 g/mol
LogP-3.90
Rot. Bonds13

About 2-[[5-amino-2-[[2-[(2-aminoacetyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxybutanoic acid

2-[[5-amino-2-[[2-[(2-aminoacetyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxybutanoic acid (PubChem CID 18488022) has the molecular formula C17H27N7O7 and a molecular weight of 441.45 g/mol. Its IUPAC name is 2-[[5-amino-2-[[2-[(2-aminoacetyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxybutanoic acid.

Molecular Properties

Compound Name2-[[5-amino-2-[[2-[(2-aminoacetyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxybutanoic acid
PubChem CID18488022
Molecular FormulaC17H27N7O7
Molecular Weight441.45 g/mol
Exact Mass441.20
IUPAC Name2-[[5-amino-2-[[2-[(2-aminoacetyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxybutanoic acid
SMILESCC(O)C(NC(=O)C(CCC(N)=O)NC(=O)C(Cc1cnc[nH]1)NC(=O)CN)C(=O)O
InChIInChI=1S/C17H27N7O7/c1-8(25)14(17(30)31)24-15(28)10(2-3-12(19)26)23-16(29)11(22-13(27)5-18)4-9-6-20-7-21-9/h6-8,10-11,14,25H,2-5,18H2,1H3,(H2,19,26)(H,20,21)(H,22,27)(H,23,29)(H,24,28)(H,30,31)
InChIKeyUBRHDVAAUPLBJZ-UHFFFAOYSA-N
XLogP-3.90
TPSA242.62 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.45
LogP ≤ 5-3.90
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

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Related Compounds

2-[[2-[[2-[(2-aminoacetyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoic acid
CID 18488221
2-[[2-[[2-[(2-aminoacetyl)amino]-4-methylsulfanylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxybutanoic acid
CID 18489635
5-amino-2-[[2-[[2-[(2-aminoacetyl)amino]-4-carboxybutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxopentanoic acid
CID 18486898
5-[(1-carboxy-2-hydroxypropyl)amino]-4-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxopentanoic acid
CID 18480073
2-[[2-[2-[(2-aminoacetyl)amino]propanoylamino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxybutanoic acid
CID 18484923
2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-hydroxybutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxybutanoic acid
CID 18483330
2-[[2-[[2-[(2-aminoacetyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoic acid
CID 18488224
5-amino-2-[[2-[[5-amino-2-[(2-amino-3-hydroxybutanoyl)amino]-5-oxopentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxopentanoic acid
CID 18747658
2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoic acid
CID 18480273
4-amino-5-[[1-[[4-carboxy-1-[(1-carboxy-2-hydroxypropyl)amino]-1-oxobutan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 18265744
(4S)-4-[(2-aminoacetyl)amino]-5-[[(1S)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-5-oxopentanoic acid
CID 91975658
5-amino-2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-4-carboxybutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxopentanoic acid
CID 18747258

Frequently Asked Questions

What is the IUPAC name of 2-[[5-amino-2-[[2-[(2-aminoacetyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxybutanoic acid?
The IUPAC name of 2-[[5-amino-2-[[2-[(2-aminoacetyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxybutanoic acid (CID 18488022) is 2-[[5-amino-2-[[2-[(2-aminoacetyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxybutanoic acid.
What is the SMILES notation for 2-[[5-amino-2-[[2-[(2-aminoacetyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxybutanoic acid?
The canonical SMILES for 2-[[5-amino-2-[[2-[(2-aminoacetyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxybutanoic acid is CC(O)C(NC(=O)C(CCC(N)=O)NC(=O)C(Cc1cnc[nH]1)NC(=O)CN)C(=O)O.
What is the InChIKey of 2-[[5-amino-2-[[2-[(2-aminoacetyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxybutanoic acid?
The InChIKey is UBRHDVAAUPLBJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N7O7/c1-8(25)14(17(30)31)24-15(28)10(2-3-12(19)26)23-16(29)11(22-13(27)5-18)4-9-6-20-7-21-9/h6-8,10-11,14,25H,2-5,18H2,1H3,(H2,19,26)(H,20,21)(H,22,27)(H,23,29)(H,24,28)(H,30,31).
What are the key properties of 2-[[5-amino-2-[[2-[(2-aminoacetyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxybutanoic acid?
2-[[5-amino-2-[[2-[(2-aminoacetyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxybutanoic acid has a molecular weight of 441.45 g/mol, XLogP of -3.90, 13 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-aminoacetyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxybutanoic acid is sourced from PubChem (CID 18488022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).