2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid

C27H32N10O6 — CID 18496002

IUPAC2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
SMILESNC(Cc1cnc[nH]1)C(=O)NC(Cc1cnc[nH]1)C(=O)NC(Cc1cnc[nH]1)C(=O)NC(Cc1ccc(O)cc1)C(=O)O
InChIInChI=1S/C27H32N10O6/c28-20(6-16-9-29-12-32-16)24(39)35-21(7-17-10-30-13-33-17)25(40)36-22(8-18-11-31-14-34-18)26(41)37-23(27(42)43)5-15-1-3-19(38)4-2-15/h1-4,9-14,20-23,38H,5-8,28H2,(H,29,32)(H,30,33)(H,31,34)(H,35,39)(H,36,40)(H,37,41)(H,42,43)
InChIKeyKDMADTNTBGUUSH-UHFFFAOYSA-N
MW592.62 g/mol
LogP-1.30
Rot. Bonds15

About 2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid

2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid (PubChem CID 18496002) has the molecular formula C27H32N10O6 and a molecular weight of 592.62 g/mol. Its IUPAC name is 2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid.

Molecular Properties

Compound Name2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
PubChem CID18496002
Molecular FormulaC27H32N10O6
Molecular Weight592.62 g/mol
Exact Mass592.25
IUPAC Name2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
SMILESNC(Cc1cnc[nH]1)C(=O)NC(Cc1cnc[nH]1)C(=O)NC(Cc1cnc[nH]1)C(=O)NC(Cc1ccc(O)cc1)C(=O)O
InChIInChI=1S/C27H32N10O6/c28-20(6-16-9-29-12-32-16)24(39)35-21(7-17-10-30-13-33-17)25(40)36-22(8-18-11-31-14-34-18)26(41)37-23(27(42)43)5-15-1-3-19(38)4-2-15/h1-4,9-14,20-23,38H,5-8,28H2,(H,29,32)(H,30,33)(H,31,34)(H,35,39)(H,36,40)(H,37,41)(H,42,43)
InChIKeyKDMADTNTBGUUSH-UHFFFAOYSA-N
XLogP-1.30
TPSA256.89 Ų
H-Bond Donors9
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.62
LogP ≤ 5-1.30
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 109

Analyze 2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid with MolForge

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Related Compounds

(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-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-(4-hydroxyphenyl)propanoic acid
CID 175954878
3-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-[[1-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 19951383
2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoic acid
CID 19953357
2-[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoylamino]-3-(4-hydroxyphenyl)propanoic acid
CID 18495843
2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid;hydrochloride
CID 171040052
2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 18500023
2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 23109861
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoic acid
CID 44596004
2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoic acid
CID 18499890
2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 18498884
2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]pentanedioic acid
CID 18500170
2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 22655448

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid?
The IUPAC name of 2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid (CID 18496002) is 2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid.
What is the SMILES notation for 2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid?
The canonical SMILES for 2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid is NC(Cc1cnc[nH]1)C(=O)NC(Cc1cnc[nH]1)C(=O)NC(Cc1cnc[nH]1)C(=O)NC(Cc1ccc(O)cc1)C(=O)O.
What is the InChIKey of 2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid?
The InChIKey is KDMADTNTBGUUSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N10O6/c28-20(6-16-9-29-12-32-16)24(39)35-21(7-17-10-30-13-33-17)25(40)36-22(8-18-11-31-14-34-18)26(41)37-23(27(42)43)5-15-1-3-19(38)4-2-15/h1-4,9-14,20-23,38H,5-8,28H2,(H,29,32)(H,30,33)(H,31,34)(H,35,39)(H,36,40)(H,37,41)(H,42,43).
What are the key properties of 2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid?
2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid has a molecular weight of 592.62 g/mol, XLogP of -1.30, 15 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid is sourced from PubChem (CID 18496002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).