2-[3-[2-[1-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-2-phenylethyl]-1H-imidazol-5-yl]phenyl]acetic acid

C27H32N4O3 — CID 66674691

IUPAC2-[3-[2-[1-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-2-phenylethyl]-1H-imidazol-5-yl]phenyl]acetic acid
SMILESNCC1CCC(C(=O)NC(Cc2ccccc2)c2ncc(-c3cccc(CC(=O)O)c3)[nH]2)CC1
InChIInChI=1S/C27H32N4O3/c28-16-19-9-11-21(12-10-19)27(34)31-23(14-18-5-2-1-3-6-18)26-29-17-24(30-26)22-8-4-7-20(13-22)15-25(32)33/h1-8,13,17,19,21,23H,9-12,14-16,28H2,(H,29,30)(H,31,34)(H,32,33)
InChIKeyRRHJIQKUXUNEBA-UHFFFAOYSA-N
MW460.58 g/mol
LogP3.87
Rot. Bonds9

About 2-[3-[2-[1-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-2-phenylethyl]-1H-imidazol-5-yl]phenyl]acetic acid

2-[3-[2-[1-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-2-phenylethyl]-1H-imidazol-5-yl]phenyl]acetic acid (PubChem CID 66674691) has the molecular formula C27H32N4O3 and a molecular weight of 460.58 g/mol. Its IUPAC name is 2-[3-[2-[1-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-2-phenylethyl]-1H-imidazol-5-yl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[3-[2-[1-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-2-phenylethyl]-1H-imidazol-5-yl]phenyl]acetic acid
PubChem CID66674691
Molecular FormulaC27H32N4O3
Molecular Weight460.58 g/mol
Exact Mass460.25
IUPAC Name2-[3-[2-[1-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-2-phenylethyl]-1H-imidazol-5-yl]phenyl]acetic acid
SMILESNCC1CCC(C(=O)NC(Cc2ccccc2)c2ncc(-c3cccc(CC(=O)O)c3)[nH]2)CC1
InChIInChI=1S/C27H32N4O3/c28-16-19-9-11-21(12-10-19)27(34)31-23(14-18-5-2-1-3-6-18)26-29-17-24(30-26)22-8-4-7-20(13-22)15-25(32)33/h1-8,13,17,19,21,23H,9-12,14-16,28H2,(H,29,30)(H,31,34)(H,32,33)
InChIKeyRRHJIQKUXUNEBA-UHFFFAOYSA-N
XLogP3.87
TPSA121.10 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.58
LogP ≤ 53.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-[1-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-2-phenylethyl]-1H-imidazol-5-yl]phenyl]acetic acid?
The IUPAC name of 2-[3-[2-[1-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-2-phenylethyl]-1H-imidazol-5-yl]phenyl]acetic acid (CID 66674691) is 2-[3-[2-[1-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-2-phenylethyl]-1H-imidazol-5-yl]phenyl]acetic acid.
What is the SMILES notation for 2-[3-[2-[1-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-2-phenylethyl]-1H-imidazol-5-yl]phenyl]acetic acid?
The canonical SMILES for 2-[3-[2-[1-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-2-phenylethyl]-1H-imidazol-5-yl]phenyl]acetic acid is NCC1CCC(C(=O)NC(Cc2ccccc2)c2ncc(-c3cccc(CC(=O)O)c3)[nH]2)CC1.
What is the InChIKey of 2-[3-[2-[1-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-2-phenylethyl]-1H-imidazol-5-yl]phenyl]acetic acid?
The InChIKey is RRHJIQKUXUNEBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N4O3/c28-16-19-9-11-21(12-10-19)27(34)31-23(14-18-5-2-1-3-6-18)26-29-17-24(30-26)22-8-4-7-20(13-22)15-25(32)33/h1-8,13,17,19,21,23H,9-12,14-16,28H2,(H,29,30)(H,31,34)(H,32,33).
What are the key properties of 2-[3-[2-[1-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-2-phenylethyl]-1H-imidazol-5-yl]phenyl]acetic acid?
2-[3-[2-[1-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-2-phenylethyl]-1H-imidazol-5-yl]phenyl]acetic acid has a molecular weight of 460.58 g/mol, XLogP of 3.87, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-[1-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-2-phenylethyl]-1H-imidazol-5-yl]phenyl]acetic acid is sourced from PubChem (CID 66674691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).