propan-2-yl 4-[[(2S)-1-[[4-[2-[(1S,8R)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl]ethyl]cyclohexyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoylamino]benzoate;2,2,2-trifluoroacetic acid

C40H47F3N4O7 — CID 44529672

IUPACpropan-2-yl 4-[[(2S)-1-[[4-[2-[(1S,8R)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl]ethyl]cyclohexyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoylamino]benzoate;2,2,2-trifluoroacetic acid
SMILESCC(C)OC(=O)c1ccc(NC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)NC2CCC(CCN3[C@@H]4CC[C@H]3c3ccccc34)CC2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C38H46N4O5.C2HF3O2/c1-24(2)47-37(45)27-11-15-29(16-12-27)40-38(46)41-33(23-26-9-17-30(43)18-10-26)36(44)39-28-13-7-25(8-14-28)21-22-42-34-19-20-35(42)32-6-4-3-5-31(32)34;3-2(4,5)1(6)7/h3-6,9-12,15-18,24-25,28,33-35,43H,7-8,13-14,19-23H2,1-2H3,(H,39,44)(H2,40,41,46);(H,6,7)/t25?,28?,33-,34-,35+;/m0./s1
InChIKeyDZOHYGWQDMZYCE-FLYAMQHOSA-N
MW752.83 g/mol
LogP7.28
Rot. Bonds11

About propan-2-yl 4-[[(2S)-1-[[4-[2-[(1S,8R)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl]ethyl]cyclohexyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoylamino]benzoate;2,2,2-trifluoroacetic acid

propan-2-yl 4-[[(2S)-1-[[4-[2-[(1S,8R)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl]ethyl]cyclohexyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoylamino]benzoate;2,2,2-trifluoroacetic acid (PubChem CID 44529672) has the molecular formula C40H47F3N4O7 and a molecular weight of 752.83 g/mol. Its IUPAC name is propan-2-yl 4-[[(2S)-1-[[4-[2-[(1S,8R)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl]ethyl]cyclohexyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoylamino]benzoate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Namepropan-2-yl 4-[[(2S)-1-[[4-[2-[(1S,8R)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl]ethyl]cyclohexyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoylamino]benzoate;2,2,2-trifluoroacetic acid
PubChem CID44529672
Molecular FormulaC40H47F3N4O7
Molecular Weight752.83 g/mol
Exact Mass752.34
IUPAC Namepropan-2-yl 4-[[(2S)-1-[[4-[2-[(1S,8R)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl]ethyl]cyclohexyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoylamino]benzoate;2,2,2-trifluoroacetic acid
SMILESCC(C)OC(=O)c1ccc(NC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)NC2CCC(CCN3[C@@H]4CC[C@H]3c3ccccc34)CC2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C38H46N4O5.C2HF3O2/c1-24(2)47-37(45)27-11-15-29(16-12-27)40-38(46)41-33(23-26-9-17-30(43)18-10-26)36(44)39-28-13-7-25(8-14-28)21-22-42-34-19-20-35(42)32-6-4-3-5-31(32)34;3-2(4,5)1(6)7/h3-6,9-12,15-18,24-25,28,33-35,43H,7-8,13-14,19-23H2,1-2H3,(H,39,44)(H2,40,41,46);(H,6,7)/t25?,28?,33-,34-,35+;/m0./s1
InChIKeyDZOHYGWQDMZYCE-FLYAMQHOSA-N
XLogP7.28
TPSA157.30 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500752.83
LogP ≤ 57.28
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze propan-2-yl 4-[[(2S)-1-[[4-[2-[(1S,8R)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl]ethyl]cyclohexyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoylamino]benzoate;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 propan-2-yl 4-[[(2S)-1-[[4-[2-[(1S,8R)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl]ethyl]cyclohexyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoylamino]benzoate;2,2,2-trifluoroacetic acid?
The IUPAC name of propan-2-yl 4-[[(2S)-1-[[4-[2-[(1S,8R)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl]ethyl]cyclohexyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoylamino]benzoate;2,2,2-trifluoroacetic acid (CID 44529672) is propan-2-yl 4-[[(2S)-1-[[4-[2-[(1S,8R)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl]ethyl]cyclohexyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoylamino]benzoate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for propan-2-yl 4-[[(2S)-1-[[4-[2-[(1S,8R)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl]ethyl]cyclohexyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoylamino]benzoate;2,2,2-trifluoroacetic acid?
The canonical SMILES for propan-2-yl 4-[[(2S)-1-[[4-[2-[(1S,8R)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl]ethyl]cyclohexyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoylamino]benzoate;2,2,2-trifluoroacetic acid is CC(C)OC(=O)c1ccc(NC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)NC2CCC(CCN3[C@@H]4CC[C@H]3c3ccccc34)CC2)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of propan-2-yl 4-[[(2S)-1-[[4-[2-[(1S,8R)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl]ethyl]cyclohexyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoylamino]benzoate;2,2,2-trifluoroacetic acid?
The InChIKey is DZOHYGWQDMZYCE-FLYAMQHOSA-N. The full InChI is InChI=1S/C38H46N4O5.C2HF3O2/c1-24(2)47-37(45)27-11-15-29(16-12-27)40-38(46)41-33(23-26-9-17-30(43)18-10-26)36(44)39-28-13-7-25(8-14-28)21-22-42-34-19-20-35(42)32-6-4-3-5-31(32)34;3-2(4,5)1(6)7/h3-6,9-12,15-18,24-25,28,33-35,43H,7-8,13-14,19-23H2,1-2H3,(H,39,44)(H2,40,41,46);(H,6,7)/t25?,28?,33-,34-,35+;/m0./s1.
What are the key properties of propan-2-yl 4-[[(2S)-1-[[4-[2-[(1S,8R)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl]ethyl]cyclohexyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoylamino]benzoate;2,2,2-trifluoroacetic acid?
propan-2-yl 4-[[(2S)-1-[[4-[2-[(1S,8R)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl]ethyl]cyclohexyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoylamino]benzoate;2,2,2-trifluoroacetic acid has a molecular weight of 752.83 g/mol, XLogP of 7.28, 11 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-[[(2S)-1-[[4-[2-[(1S,8R)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl]ethyl]cyclohexyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoylamino]benzoate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44529672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).