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

C29H33F3N4O5 — CID 118721001

IUPAC2-[3-[2-[(1S)-1-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-2-phenylethyl]-1H-imidazol-5-yl]phenyl]acetic acid;2,2,2-trifluoroacetic acid
SMILESNCC1CCC(C(=O)N[C@@H](Cc2ccccc2)c2ncc(-c3cccc(CC(=O)O)c3)[nH]2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C27H32N4O3.C2HF3O2/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;3-2(4,5)1(6)7/h1-8,13,17,19,21,23H,9-12,14-16,28H2,(H,29,30)(H,31,34)(H,32,33);(H,6,7)/t19?,21?,23-;/m0./s1
InChIKeyCZIMQHOYBSEVQT-JJEYYDNISA-N
MW574.60 g/mol
LogP4.50
Rot. Bonds9

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

2-[3-[2-[(1S)-1-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-2-phenylethyl]-1H-imidazol-5-yl]phenyl]acetic acid;2,2,2-trifluoroacetic acid (PubChem CID 118721001) has the molecular formula C29H33F3N4O5 and a molecular weight of 574.60 g/mol. Its IUPAC name is 2-[3-[2-[(1S)-1-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-2-phenylethyl]-1H-imidazol-5-yl]phenyl]acetic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[3-[2-[(1S)-1-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-2-phenylethyl]-1H-imidazol-5-yl]phenyl]acetic acid;2,2,2-trifluoroacetic acid
PubChem CID118721001
Molecular FormulaC29H33F3N4O5
Molecular Weight574.60 g/mol
Exact Mass574.24
IUPAC Name2-[3-[2-[(1S)-1-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-2-phenylethyl]-1H-imidazol-5-yl]phenyl]acetic acid;2,2,2-trifluoroacetic acid
SMILESNCC1CCC(C(=O)N[C@@H](Cc2ccccc2)c2ncc(-c3cccc(CC(=O)O)c3)[nH]2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C27H32N4O3.C2HF3O2/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;3-2(4,5)1(6)7/h1-8,13,17,19,21,23H,9-12,14-16,28H2,(H,29,30)(H,31,34)(H,32,33);(H,6,7)/t19?,21?,23-;/m0./s1
InChIKeyCZIMQHOYBSEVQT-JJEYYDNISA-N
XLogP4.50
TPSA158.40 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.60
LogP ≤ 54.50
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Analyze 2-[3-[2-[(1S)-1-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-2-phenylethyl]-1H-imidazol-5-yl]phenyl]acetic acid;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-[(1S)-1-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-2-phenylethyl]-1H-imidazol-5-yl]phenyl]acetic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[3-[2-[(1S)-1-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-2-phenylethyl]-1H-imidazol-5-yl]phenyl]acetic acid;2,2,2-trifluoroacetic acid (CID 118721001) is 2-[3-[2-[(1S)-1-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-2-phenylethyl]-1H-imidazol-5-yl]phenyl]acetic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[3-[2-[(1S)-1-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-2-phenylethyl]-1H-imidazol-5-yl]phenyl]acetic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[3-[2-[(1S)-1-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-2-phenylethyl]-1H-imidazol-5-yl]phenyl]acetic acid;2,2,2-trifluoroacetic acid is NCC1CCC(C(=O)N[C@@H](Cc2ccccc2)c2ncc(-c3cccc(CC(=O)O)c3)[nH]2)CC1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[3-[2-[(1S)-1-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-2-phenylethyl]-1H-imidazol-5-yl]phenyl]acetic acid;2,2,2-trifluoroacetic acid?
The InChIKey is CZIMQHOYBSEVQT-JJEYYDNISA-N. The full InChI is InChI=1S/C27H32N4O3.C2HF3O2/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;3-2(4,5)1(6)7/h1-8,13,17,19,21,23H,9-12,14-16,28H2,(H,29,30)(H,31,34)(H,32,33);(H,6,7)/t19?,21?,23-;/m0./s1.
What are the key properties of 2-[3-[2-[(1S)-1-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-2-phenylethyl]-1H-imidazol-5-yl]phenyl]acetic acid;2,2,2-trifluoroacetic acid?
2-[3-[2-[(1S)-1-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-2-phenylethyl]-1H-imidazol-5-yl]phenyl]acetic acid;2,2,2-trifluoroacetic acid has a molecular weight of 574.60 g/mol, XLogP of 4.50, 9 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-[(1S)-1-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-2-phenylethyl]-1H-imidazol-5-yl]phenyl]acetic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118721001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).