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

C31H37F3N4O5 — CID 118720991

IUPACethyl 2-[3-[2-[(1S)-1-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-2-phenylethyl]-1H-imidazol-5-yl]phenyl]acetate;2,2,2-trifluoroacetic acid
SMILESCCOC(=O)Cc1cccc(-c2cnc([C@H](Cc3ccccc3)NC(=O)C3CCC(CN)CC3)[nH]2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C29H36N4O3.C2HF3O2/c1-2-36-27(34)17-22-9-6-10-24(15-22)26-19-31-28(32-26)25(16-20-7-4-3-5-8-20)33-29(35)23-13-11-21(18-30)12-14-23;3-2(4,5)1(6)7/h3-10,15,19,21,23,25H,2,11-14,16-18,30H2,1H3,(H,31,32)(H,33,35);(H,6,7)/t21?,23?,25-;/m0./s1
InChIKeyAVANNKANBWVKGX-RKEXWMRTSA-N
MW602.65 g/mol
LogP4.98
Rot. Bonds10

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

ethyl 2-[3-[2-[(1S)-1-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-2-phenylethyl]-1H-imidazol-5-yl]phenyl]acetate;2,2,2-trifluoroacetic acid (PubChem CID 118720991) has the molecular formula C31H37F3N4O5 and a molecular weight of 602.65 g/mol. Its IUPAC name is ethyl 2-[3-[2-[(1S)-1-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-2-phenylethyl]-1H-imidazol-5-yl]phenyl]acetate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Nameethyl 2-[3-[2-[(1S)-1-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-2-phenylethyl]-1H-imidazol-5-yl]phenyl]acetate;2,2,2-trifluoroacetic acid
PubChem CID118720991
Molecular FormulaC31H37F3N4O5
Molecular Weight602.65 g/mol
Exact Mass602.27
IUPAC Nameethyl 2-[3-[2-[(1S)-1-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-2-phenylethyl]-1H-imidazol-5-yl]phenyl]acetate;2,2,2-trifluoroacetic acid
SMILESCCOC(=O)Cc1cccc(-c2cnc([C@H](Cc3ccccc3)NC(=O)C3CCC(CN)CC3)[nH]2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C29H36N4O3.C2HF3O2/c1-2-36-27(34)17-22-9-6-10-24(15-22)26-19-31-28(32-26)25(16-20-7-4-3-5-8-20)33-29(35)23-13-11-21(18-30)12-14-23;3-2(4,5)1(6)7/h3-10,15,19,21,23,25H,2,11-14,16-18,30H2,1H3,(H,31,32)(H,33,35);(H,6,7)/t21?,23?,25-;/m0./s1
InChIKeyAVANNKANBWVKGX-RKEXWMRTSA-N
XLogP4.98
TPSA147.40 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500602.65
LogP ≤ 54.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-[2-[(1S)-1-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-2-phenylethyl]-1H-imidazol-5-yl]phenyl]acetate;2,2,2-trifluoroacetic acid?
The IUPAC name of ethyl 2-[3-[2-[(1S)-1-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-2-phenylethyl]-1H-imidazol-5-yl]phenyl]acetate;2,2,2-trifluoroacetic acid (CID 118720991) is ethyl 2-[3-[2-[(1S)-1-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-2-phenylethyl]-1H-imidazol-5-yl]phenyl]acetate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for ethyl 2-[3-[2-[(1S)-1-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-2-phenylethyl]-1H-imidazol-5-yl]phenyl]acetate;2,2,2-trifluoroacetic acid?
The canonical SMILES for ethyl 2-[3-[2-[(1S)-1-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-2-phenylethyl]-1H-imidazol-5-yl]phenyl]acetate;2,2,2-trifluoroacetic acid is CCOC(=O)Cc1cccc(-c2cnc([C@H](Cc3ccccc3)NC(=O)C3CCC(CN)CC3)[nH]2)c1.O=C(O)C(F)(F)F.
What is the InChIKey of ethyl 2-[3-[2-[(1S)-1-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-2-phenylethyl]-1H-imidazol-5-yl]phenyl]acetate;2,2,2-trifluoroacetic acid?
The InChIKey is AVANNKANBWVKGX-RKEXWMRTSA-N. The full InChI is InChI=1S/C29H36N4O3.C2HF3O2/c1-2-36-27(34)17-22-9-6-10-24(15-22)26-19-31-28(32-26)25(16-20-7-4-3-5-8-20)33-29(35)23-13-11-21(18-30)12-14-23;3-2(4,5)1(6)7/h3-10,15,19,21,23,25H,2,11-14,16-18,30H2,1H3,(H,31,32)(H,33,35);(H,6,7)/t21?,23?,25-;/m0./s1.
What are the key properties of ethyl 2-[3-[2-[(1S)-1-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-2-phenylethyl]-1H-imidazol-5-yl]phenyl]acetate;2,2,2-trifluoroacetic acid?
ethyl 2-[3-[2-[(1S)-1-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-2-phenylethyl]-1H-imidazol-5-yl]phenyl]acetate;2,2,2-trifluoroacetic acid has a molecular weight of 602.65 g/mol, XLogP of 4.98, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-[2-[(1S)-1-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-2-phenylethyl]-1H-imidazol-5-yl]phenyl]acetate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118720991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).