propan-2-yl 4-[[(2S)-1-[[(1R,5S)-8-benzyl-8-azabicyclo[3.2.1]octan-3-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoylamino]benzoate;2,2,2-trifluoroacetic acid

C36H41F3N4O7 — CID 44529674

About propan-2-yl 4-[[(2S)-1-[[(1R,5S)-8-benzyl-8-azabicyclo[3.2.1]octan-3-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoylamino]benzoate;2,2,2-trifluoroacetic acid

propan-2-yl 4-[[(2S)-1-[[(1R,5S)-8-benzyl-8-azabicyclo[3.2.1]octan-3-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoylamino]benzoate;2,2,2-trifluoroacetic acid (PubChem CID 44529674) has the molecular formula C36H41F3N4O7 and a molecular weight of 698.74 g/mol. Its IUPAC name is propan-2-yl 4-[[(2S)-1-[[(1R,5S)-8-benzyl-8-azabicyclo[3.2.1]octan-3-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoylamino]benzoate;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: propan-2-yl 4-[[(2S)-1-[[(1R,5S)-8-benzyl-8-azabicyclo[3.2.1]octan-3-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoylamino]benzoate;2,2,2-trifluoroacetic acid
• PubChem CID: 44529674
• Molecular Formula: C36H41F3N4O7
• Molecular Weight: 698.74 g/mol
• Exact Mass: 698.29
• IUPAC Name: propan-2-yl 4-[[(2S)-1-[[(1R,5S)-8-benzyl-8-azabicyclo[3.2.1]octan-3-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoylamino]benzoate;2,2,2-trifluoroacetic acid
• SMILES: CC(C)OC(=O)c1ccc(NC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)NC2C[C@H]3CC[C@@H](C2)N3Cc2ccccc2)cc1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C34H40N4O5.C2HF3O2/c1-22(2)43-33(41)25-10-12-26(13-11-25)36-34(42)37-31(18-23-8-16-30(39)17-9-23)32(40)35-27-19-28-14-15-29(20-27)38(28)21-24-6-4-3-5-7-24;3-2(4,5)1(6)7/h3-13,16-17,22,27-29,31,39H,14-15,18-21H2,1-2H3,(H,35,40)(H2,36,37,42);(H,6,7)/t27?,28-,29+,31-;/m0./s1
• InChIKey: YFHFNCCLMIHNBT-YWYZQSFASA-N
• XLogP: 5.64
• TPSA: 157.30 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	698.74
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[[(2S)-1-[[(1R,5S)-8-benzyl-8-azabicyclo[3.2.1]octan-3-yl]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-[[(1R,5S)-8-benzyl-8-azabicyclo[3.2.1]octan-3-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoylamino]benzoate;2,2,2-trifluoroacetic acid (CID 44529674) is propan-2-yl 4-[[(2S)-1-[[(1R,5S)-8-benzyl-8-azabicyclo[3.2.1]octan-3-yl]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-[[(1R,5S)-8-benzyl-8-azabicyclo[3.2.1]octan-3-yl]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-[[(1R,5S)-8-benzyl-8-azabicyclo[3.2.1]octan-3-yl]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)NC2C[C@H]3CC[C@@H](C2)N3Cc2ccccc2)cc1.O=C(O)C(F)(F)F.

What is the InChIKey of propan-2-yl 4-[[(2S)-1-[[(1R,5S)-8-benzyl-8-azabicyclo[3.2.1]octan-3-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoylamino]benzoate;2,2,2-trifluoroacetic acid?

The InChIKey is YFHFNCCLMIHNBT-YWYZQSFASA-N. The full InChI is InChI=1S/C34H40N4O5.C2HF3O2/c1-22(2)43-33(41)25-10-12-26(13-11-25)36-34(42)37-31(18-23-8-16-30(39)17-9-23)32(40)35-27-19-28-14-15-29(20-27)38(28)21-24-6-4-3-5-7-24;3-2(4,5)1(6)7/h3-13,16-17,22,27-29,31,39H,14-15,18-21H2,1-2H3,(H,35,40)(H2,36,37,42);(H,6,7)/t27?,28-,29+,31-;/m0./s1.

What are the key properties of propan-2-yl 4-[[(2S)-1-[[(1R,5S)-8-benzyl-8-azabicyclo[3.2.1]octan-3-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoylamino]benzoate;2,2,2-trifluoroacetic acid?

propan-2-yl 4-[[(2S)-1-[[(1R,5S)-8-benzyl-8-azabicyclo[3.2.1]octan-3-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoylamino]benzoate;2,2,2-trifluoroacetic acid has a molecular weight of 698.74 g/mol, XLogP of 5.64, 10 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-[[(1R,5S)-8-benzyl-8-azabicyclo[3.2.1]octan-3-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoylamino]benzoate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44529674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).