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

C28H31F3N4O5 — CID 118720995

IUPAC4-[2-[(1S)-1-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-2-phenylethyl]-1H-imidazol-5-yl]benzoic acid;2,2,2-trifluoroacetic acid
SMILESNCC1CCC(C(=O)N[C@@H](Cc2ccccc2)c2ncc(-c3ccc(C(=O)O)cc3)[nH]2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C26H30N4O3.C2HF3O2/c27-15-18-6-8-20(9-7-18)25(31)30-22(14-17-4-2-1-3-5-17)24-28-16-23(29-24)19-10-12-21(13-11-19)26(32)33;3-2(4,5)1(6)7/h1-5,10-13,16,18,20,22H,6-9,14-15,27H2,(H,28,29)(H,30,31)(H,32,33);(H,6,7)/t18?,20?,22-;/m0./s1
InChIKeyASQMBCCEERIFQP-LPYDIOFSSA-N
MW560.57 g/mol
LogP4.57
Rot. Bonds8

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

4-[2-[(1S)-1-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-2-phenylethyl]-1H-imidazol-5-yl]benzoic acid;2,2,2-trifluoroacetic acid (PubChem CID 118720995) has the molecular formula C28H31F3N4O5 and a molecular weight of 560.57 g/mol. Its IUPAC name is 4-[2-[(1S)-1-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-2-phenylethyl]-1H-imidazol-5-yl]benzoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-[2-[(1S)-1-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-2-phenylethyl]-1H-imidazol-5-yl]benzoic acid;2,2,2-trifluoroacetic acid
PubChem CID118720995
Molecular FormulaC28H31F3N4O5
Molecular Weight560.57 g/mol
Exact Mass560.22
IUPAC Name4-[2-[(1S)-1-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-2-phenylethyl]-1H-imidazol-5-yl]benzoic acid;2,2,2-trifluoroacetic acid
SMILESNCC1CCC(C(=O)N[C@@H](Cc2ccccc2)c2ncc(-c3ccc(C(=O)O)cc3)[nH]2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C26H30N4O3.C2HF3O2/c27-15-18-6-8-20(9-7-18)25(31)30-22(14-17-4-2-1-3-5-17)24-28-16-23(29-24)19-10-12-21(13-11-19)26(32)33;3-2(4,5)1(6)7/h1-5,10-13,16,18,20,22H,6-9,14-15,27H2,(H,28,29)(H,30,31)(H,32,33);(H,6,7)/t18?,20?,22-;/m0./s1
InChIKeyASQMBCCEERIFQP-LPYDIOFSSA-N
XLogP4.57
TPSA158.40 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.57
LogP ≤ 54.57
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(1S)-1-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-2-phenylethyl]-1H-imidazol-5-yl]benzoic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-[2-[(1S)-1-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-2-phenylethyl]-1H-imidazol-5-yl]benzoic acid;2,2,2-trifluoroacetic acid (CID 118720995) is 4-[2-[(1S)-1-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-2-phenylethyl]-1H-imidazol-5-yl]benzoic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-[2-[(1S)-1-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-2-phenylethyl]-1H-imidazol-5-yl]benzoic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-[2-[(1S)-1-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-2-phenylethyl]-1H-imidazol-5-yl]benzoic acid;2,2,2-trifluoroacetic acid is NCC1CCC(C(=O)N[C@@H](Cc2ccccc2)c2ncc(-c3ccc(C(=O)O)cc3)[nH]2)CC1.O=C(O)C(F)(F)F.
What is the InChIKey of 4-[2-[(1S)-1-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-2-phenylethyl]-1H-imidazol-5-yl]benzoic acid;2,2,2-trifluoroacetic acid?
The InChIKey is ASQMBCCEERIFQP-LPYDIOFSSA-N. The full InChI is InChI=1S/C26H30N4O3.C2HF3O2/c27-15-18-6-8-20(9-7-18)25(31)30-22(14-17-4-2-1-3-5-17)24-28-16-23(29-24)19-10-12-21(13-11-19)26(32)33;3-2(4,5)1(6)7/h1-5,10-13,16,18,20,22H,6-9,14-15,27H2,(H,28,29)(H,30,31)(H,32,33);(H,6,7)/t18?,20?,22-;/m0./s1.
What are the key properties of 4-[2-[(1S)-1-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-2-phenylethyl]-1H-imidazol-5-yl]benzoic acid;2,2,2-trifluoroacetic acid?
4-[2-[(1S)-1-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-2-phenylethyl]-1H-imidazol-5-yl]benzoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 560.57 g/mol, XLogP of 4.57, 8 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(1S)-1-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-2-phenylethyl]-1H-imidazol-5-yl]benzoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118720995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).