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

C24H33N7O7 — CID 18480233

IUPAC2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoic acid
SMILESCC(O)C(NC(=O)C(Cc1ccccc1)NC(=O)C(Cc1cnc[nH]1)NC(=O)C(N)CCC(N)=O)C(=O)O
InChIInChI=1S/C24H33N7O7/c1-13(32)20(24(37)38)31-23(36)17(9-14-5-3-2-4-6-14)30-22(35)18(10-15-11-27-12-28-15)29-21(34)16(25)7-8-19(26)33/h2-6,11-13,16-18,20,32H,7-10,25H2,1H3,(H2,26,33)(H,27,28)(H,29,34)(H,30,35)(H,31,36)(H,37,38)
InChIKeyABNWMLVTMHJOLS-UHFFFAOYSA-N
MW531.57 g/mol
LogP-2.29
Rot. Bonds15

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

2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoic acid (PubChem CID 18480233) has the molecular formula C24H33N7O7 and a molecular weight of 531.57 g/mol. Its IUPAC name is 2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoic acid.

Molecular Properties

Compound Name2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoic acid
PubChem CID18480233
Molecular FormulaC24H33N7O7
Molecular Weight531.57 g/mol
Exact Mass531.24
IUPAC Name2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoic acid
SMILESCC(O)C(NC(=O)C(Cc1ccccc1)NC(=O)C(Cc1cnc[nH]1)NC(=O)C(N)CCC(N)=O)C(=O)O
InChIInChI=1S/C24H33N7O7/c1-13(32)20(24(37)38)31-23(36)17(9-14-5-3-2-4-6-14)30-22(35)18(10-15-11-27-12-28-15)29-21(34)16(25)7-8-19(26)33/h2-6,11-13,16-18,20,32H,7-10,25H2,1H3,(H2,26,33)(H,27,28)(H,29,34)(H,30,35)(H,31,36)(H,37,38)
InChIKeyABNWMLVTMHJOLS-UHFFFAOYSA-N
XLogP-2.29
TPSA242.62 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.57
LogP ≤ 5-2.29
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

Analyze 2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoic acid with MolForge

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Related Compounds

2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-hydroxybutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxybutanoic acid
CID 18483330
(2S)-2-[[(2S)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoic acid
CID 145455089
2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoic acid
CID 18480273
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
(2S,3R)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoic acid
CID 145455941
2-[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-phenylpropanoyl]amino]propanoylamino]-3-(1H-imidazol-5-yl)propanoic acid
CID 18481963
2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-4-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoic acid
CID 18480929
2-[[2-[[5-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]-5-oxopentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoic acid
CID 18479335
4-amino-2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-4-oxobutanoic acid
CID 18480219
(2S,3R)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoic acid
CID 71350651
2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoic acid
CID 18243968
2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoic acid
CID 18480336

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoic acid?
The IUPAC name of 2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoic acid (CID 18480233) is 2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoic acid.
What is the SMILES notation for 2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoic acid?
The canonical SMILES for 2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoic acid is CC(O)C(NC(=O)C(Cc1ccccc1)NC(=O)C(Cc1cnc[nH]1)NC(=O)C(N)CCC(N)=O)C(=O)O.
What is the InChIKey of 2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoic acid?
The InChIKey is ABNWMLVTMHJOLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N7O7/c1-13(32)20(24(37)38)31-23(36)17(9-14-5-3-2-4-6-14)30-22(35)18(10-15-11-27-12-28-15)29-21(34)16(25)7-8-19(26)33/h2-6,11-13,16-18,20,32H,7-10,25H2,1H3,(H2,26,33)(H,27,28)(H,29,34)(H,30,35)(H,31,36)(H,37,38).
What are the key properties of 2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoic acid?
2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoic acid has a molecular weight of 531.57 g/mol, XLogP of -2.29, 15 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoic acid is sourced from PubChem (CID 18480233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).