4-[3-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]carbamoyl]-2-methylheptyl]benzoic acid

C22H29N3O5 — CID 67736969

IUPAC4-[3-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]carbamoyl]-2-methylheptyl]benzoic acid
SMILESCCCCC(C(=O)NC(Cc1cnc[nH]1)C(=O)O)C(C)Cc1ccc(C(=O)O)cc1
InChIInChI=1S/C22H29N3O5/c1-3-4-5-18(14(2)10-15-6-8-16(9-7-15)21(27)28)20(26)25-19(22(29)30)11-17-12-23-13-24-17/h6-9,12-14,18-19H,3-5,10-11H2,1-2H3,(H,23,24)(H,25,26)(H,27,28)(H,29,30)
InChIKeyHIAVMPMOAQBPNG-UHFFFAOYSA-N
MW415.49 g/mol
LogP2.90
Rot. Bonds12

About 4-[3-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]carbamoyl]-2-methylheptyl]benzoic acid

4-[3-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]carbamoyl]-2-methylheptyl]benzoic acid (PubChem CID 67736969) has the molecular formula C22H29N3O5 and a molecular weight of 415.49 g/mol. Its IUPAC name is 4-[3-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]carbamoyl]-2-methylheptyl]benzoic acid.

Molecular Properties

Compound Name4-[3-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]carbamoyl]-2-methylheptyl]benzoic acid
PubChem CID67736969
Molecular FormulaC22H29N3O5
Molecular Weight415.49 g/mol
Exact Mass415.21
IUPAC Name4-[3-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]carbamoyl]-2-methylheptyl]benzoic acid
SMILESCCCCC(C(=O)NC(Cc1cnc[nH]1)C(=O)O)C(C)Cc1ccc(C(=O)O)cc1
InChIInChI=1S/C22H29N3O5/c1-3-4-5-18(14(2)10-15-6-8-16(9-7-15)21(27)28)20(26)25-19(22(29)30)11-17-12-23-13-24-17/h6-9,12-14,18-19H,3-5,10-11H2,1-2H3,(H,23,24)(H,25,26)(H,27,28)(H,29,30)
InChIKeyHIAVMPMOAQBPNG-UHFFFAOYSA-N
XLogP2.90
TPSA132.38 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.49
LogP ≤ 52.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

4-[3-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]carbamoyl]-2-methylnonyl]benzoic acid
CID 67736964
(2S)-2-[2-[[(2R)-2-acetamido-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoylamino]-3-(4-hydroxyphenyl)propanoic acid
CID 101464053
(2S)-2-[[2-(aminomethyl)-3-methylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 65229461
(2S)-2-[[(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-(undecanoylamino)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 46879273
2-(2-ethylbutanoylamino)-3-(1H-imidazol-5-yl)propanoic acid
CID 43184423
(2S)-2-[[(2S)-2-(dodecanoylamino)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 175700107
2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 103869358
2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 22701839
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
(2R)-2-[(3-amino-2-methylpropanoyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 103870459
2-[[2-[[2-(2-aminopropanoylamino)-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 18238002
(2S)-3-(1H-imidazol-5-yl)-2-(pentadecanoylamino)propanoic acid
CID 130237897

Frequently Asked Questions

What is the IUPAC name of 4-[3-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]carbamoyl]-2-methylheptyl]benzoic acid?
The IUPAC name of 4-[3-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]carbamoyl]-2-methylheptyl]benzoic acid (CID 67736969) is 4-[3-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]carbamoyl]-2-methylheptyl]benzoic acid.
What is the SMILES notation for 4-[3-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]carbamoyl]-2-methylheptyl]benzoic acid?
The canonical SMILES for 4-[3-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]carbamoyl]-2-methylheptyl]benzoic acid is CCCCC(C(=O)NC(Cc1cnc[nH]1)C(=O)O)C(C)Cc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[3-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]carbamoyl]-2-methylheptyl]benzoic acid?
The InChIKey is HIAVMPMOAQBPNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O5/c1-3-4-5-18(14(2)10-15-6-8-16(9-7-15)21(27)28)20(26)25-19(22(29)30)11-17-12-23-13-24-17/h6-9,12-14,18-19H,3-5,10-11H2,1-2H3,(H,23,24)(H,25,26)(H,27,28)(H,29,30).
What are the key properties of 4-[3-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]carbamoyl]-2-methylheptyl]benzoic acid?
4-[3-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]carbamoyl]-2-methylheptyl]benzoic acid has a molecular weight of 415.49 g/mol, XLogP of 2.90, 12 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]carbamoyl]-2-methylheptyl]benzoic acid is sourced from PubChem (CID 67736969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).