2-[[2-[[2-(2-aminopropanoylamino)-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid

C27H32N6O5 — CID 18238002

IUPAC2-[[2-[[2-(2-aminopropanoylamino)-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
SMILESCC(N)C(=O)NC(Cc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)NC(Cc1cnc[nH]1)C(=O)O
InChIInChI=1S/C27H32N6O5/c1-17(28)24(34)31-21(12-18-8-4-2-5-9-18)25(35)32-22(13-19-10-6-3-7-11-19)26(36)33-23(27(37)38)14-20-15-29-16-30-20/h2-11,15-17,21-23H,12-14,28H2,1H3,(H,29,30)(H,31,34)(H,32,35)(H,33,36)(H,37,38)
InChIKeyGXKHLKVYORUUDF-UHFFFAOYSA-N
MW520.59 g/mol
LogP0.32
Rot. Bonds13

About 2-[[2-[[2-(2-aminopropanoylamino)-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid

2-[[2-[[2-(2-aminopropanoylamino)-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid (PubChem CID 18238002) has the molecular formula C27H32N6O5 and a molecular weight of 520.59 g/mol. Its IUPAC name is 2-[[2-[[2-(2-aminopropanoylamino)-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid.

Molecular Properties

Compound Name2-[[2-[[2-(2-aminopropanoylamino)-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
PubChem CID18238002
Molecular FormulaC27H32N6O5
Molecular Weight520.59 g/mol
Exact Mass520.24
IUPAC Name2-[[2-[[2-(2-aminopropanoylamino)-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
SMILESCC(N)C(=O)NC(Cc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)NC(Cc1cnc[nH]1)C(=O)O
InChIInChI=1S/C27H32N6O5/c1-17(28)24(34)31-21(12-18-8-4-2-5-9-18)25(35)32-22(13-19-10-6-3-7-11-19)26(36)33-23(27(37)38)14-20-15-29-16-30-20/h2-11,15-17,21-23H,12-14,28H2,1H3,(H,29,30)(H,31,34)(H,32,35)(H,33,36)(H,37,38)
InChIKeyGXKHLKVYORUUDF-UHFFFAOYSA-N
XLogP0.32
TPSA179.30 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.59
LogP ≤ 50.32
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[2-[[2-(2-aminopropanoylamino)-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 18236811
2-[[2-[[2-(2-aminopropanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoic acid
CID 18239898
2-[[2-[[5-amino-2-(2-aminopropanoylamino)-5-oxopentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoic acid
CID 18235140
2-[[2-[[2-(2-aminopropanoylamino)-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 18235924
2-[[2-[[2-(2-aminopropanoylamino)-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 18236123
copper bis((2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoate)
CID 67330986
2-[[6-amino-2-[[2-(2-aminopropanoylamino)-3-phenylpropanoyl]amino]hexanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 18237963
2-[[2-[[2-(2-aminopropanoylamino)-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 18236032
2-[[2-[[2-(2-aminopropanoylamino)-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoic acid
CID 18233149
2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-sulfanylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoic acid
CID 18746866
2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoic acid
CID 18496217
2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 18751352

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-(2-aminopropanoylamino)-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid?
The IUPAC name of 2-[[2-[[2-(2-aminopropanoylamino)-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid (CID 18238002) is 2-[[2-[[2-(2-aminopropanoylamino)-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid.
What is the SMILES notation for 2-[[2-[[2-(2-aminopropanoylamino)-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid?
The canonical SMILES for 2-[[2-[[2-(2-aminopropanoylamino)-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid is CC(N)C(=O)NC(Cc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)NC(Cc1cnc[nH]1)C(=O)O.
What is the InChIKey of 2-[[2-[[2-(2-aminopropanoylamino)-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid?
The InChIKey is GXKHLKVYORUUDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N6O5/c1-17(28)24(34)31-21(12-18-8-4-2-5-9-18)25(35)32-22(13-19-10-6-3-7-11-19)26(36)33-23(27(37)38)14-20-15-29-16-30-20/h2-11,15-17,21-23H,12-14,28H2,1H3,(H,29,30)(H,31,34)(H,32,35)(H,33,36)(H,37,38).
What are the key properties of 2-[[2-[[2-(2-aminopropanoylamino)-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid?
2-[[2-[[2-(2-aminopropanoylamino)-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid has a molecular weight of 520.59 g/mol, XLogP of 0.32, 13 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[2-(2-aminopropanoylamino)-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid is sourced from PubChem (CID 18238002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).