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

C29H33F3N4O5 — CID 118720987

IUPACmethyl 4-[2-[(1S)-1-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-2-phenylethyl]-1H-imidazol-5-yl]benzoate;2,2,2-trifluoroacetic acid
SMILESCOC(=O)c1ccc(-c2cnc([C@H](Cc3ccccc3)NC(=O)C3CCC(CN)CC3)[nH]2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C27H32N4O3.C2HF3O2/c1-34-27(33)22-13-11-20(12-14-22)24-17-29-25(30-24)23(15-18-5-3-2-4-6-18)31-26(32)21-9-7-19(16-28)8-10-21;3-2(4,5)1(6)7/h2-6,11-14,17,19,21,23H,7-10,15-16,28H2,1H3,(H,29,30)(H,31,32);(H,6,7)/t19?,21?,23-;/m0./s1
InChIKeyHOCKLFLZBMGUKW-JJEYYDNISA-N
MW574.60 g/mol
LogP4.66
Rot. Bonds8

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

methyl 4-[2-[(1S)-1-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-2-phenylethyl]-1H-imidazol-5-yl]benzoate;2,2,2-trifluoroacetic acid (PubChem CID 118720987) has the molecular formula C29H33F3N4O5 and a molecular weight of 574.60 g/mol. Its IUPAC name is methyl 4-[2-[(1S)-1-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-2-phenylethyl]-1H-imidazol-5-yl]benzoate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Namemethyl 4-[2-[(1S)-1-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-2-phenylethyl]-1H-imidazol-5-yl]benzoate;2,2,2-trifluoroacetic acid
PubChem CID118720987
Molecular FormulaC29H33F3N4O5
Molecular Weight574.60 g/mol
Exact Mass574.24
IUPAC Namemethyl 4-[2-[(1S)-1-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-2-phenylethyl]-1H-imidazol-5-yl]benzoate;2,2,2-trifluoroacetic acid
SMILESCOC(=O)c1ccc(-c2cnc([C@H](Cc3ccccc3)NC(=O)C3CCC(CN)CC3)[nH]2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C27H32N4O3.C2HF3O2/c1-34-27(33)22-13-11-20(12-14-22)24-17-29-25(30-24)23(15-18-5-3-2-4-6-18)31-26(32)21-9-7-19(16-28)8-10-21;3-2(4,5)1(6)7/h2-6,11-14,17,19,21,23H,7-10,15-16,28H2,1H3,(H,29,30)(H,31,32);(H,6,7)/t19?,21?,23-;/m0./s1
InChIKeyHOCKLFLZBMGUKW-JJEYYDNISA-N
XLogP4.66
TPSA147.40 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.60
LogP ≤ 54.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[(1S)-1-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-2-phenylethyl]-1H-imidazol-5-yl]benzoate;2,2,2-trifluoroacetic acid?
The IUPAC name of methyl 4-[2-[(1S)-1-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-2-phenylethyl]-1H-imidazol-5-yl]benzoate;2,2,2-trifluoroacetic acid (CID 118720987) is methyl 4-[2-[(1S)-1-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-2-phenylethyl]-1H-imidazol-5-yl]benzoate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for methyl 4-[2-[(1S)-1-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-2-phenylethyl]-1H-imidazol-5-yl]benzoate;2,2,2-trifluoroacetic acid?
The canonical SMILES for methyl 4-[2-[(1S)-1-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-2-phenylethyl]-1H-imidazol-5-yl]benzoate;2,2,2-trifluoroacetic acid is COC(=O)c1ccc(-c2cnc([C@H](Cc3ccccc3)NC(=O)C3CCC(CN)CC3)[nH]2)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of methyl 4-[2-[(1S)-1-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-2-phenylethyl]-1H-imidazol-5-yl]benzoate;2,2,2-trifluoroacetic acid?
The InChIKey is HOCKLFLZBMGUKW-JJEYYDNISA-N. The full InChI is InChI=1S/C27H32N4O3.C2HF3O2/c1-34-27(33)22-13-11-20(12-14-22)24-17-29-25(30-24)23(15-18-5-3-2-4-6-18)31-26(32)21-9-7-19(16-28)8-10-21;3-2(4,5)1(6)7/h2-6,11-14,17,19,21,23H,7-10,15-16,28H2,1H3,(H,29,30)(H,31,32);(H,6,7)/t19?,21?,23-;/m0./s1.
What are the key properties of methyl 4-[2-[(1S)-1-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-2-phenylethyl]-1H-imidazol-5-yl]benzoate;2,2,2-trifluoroacetic acid?
methyl 4-[2-[(1S)-1-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-2-phenylethyl]-1H-imidazol-5-yl]benzoate;2,2,2-trifluoroacetic acid has a molecular weight of 574.60 g/mol, XLogP of 4.66, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-[(1S)-1-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-2-phenylethyl]-1H-imidazol-5-yl]benzoate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118720987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).