2,2-dimethylpropyl 4-[[(2S)-3-(4-hydroxyphenyl)-1-[[1-[(4-hydroxyphenyl)methyl]pyrrolidin-3-yl]amino]-1-oxopropan-2-yl]carbamoylamino]benzoate;2,2,2-trifluoroacetic acid

C35H41F3N4O8 — CID 44528734

About 2,2-dimethylpropyl 4-[[(2S)-3-(4-hydroxyphenyl)-1-[[1-[(4-hydroxyphenyl)methyl]pyrrolidin-3-yl]amino]-1-oxopropan-2-yl]carbamoylamino]benzoate;2,2,2-trifluoroacetic acid

2,2-dimethylpropyl 4-[[(2S)-3-(4-hydroxyphenyl)-1-[[1-[(4-hydroxyphenyl)methyl]pyrrolidin-3-yl]amino]-1-oxopropan-2-yl]carbamoylamino]benzoate;2,2,2-trifluoroacetic acid (PubChem CID 44528734) has the molecular formula C35H41F3N4O8 and a molecular weight of 702.73 g/mol. Its IUPAC name is 2,2-dimethylpropyl 4-[[(2S)-3-(4-hydroxyphenyl)-1-[[1-[(4-hydroxyphenyl)methyl]pyrrolidin-3-yl]amino]-1-oxopropan-2-yl]carbamoylamino]benzoate;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 2,2-dimethylpropyl 4-[[(2S)-3-(4-hydroxyphenyl)-1-[[1-[(4-hydroxyphenyl)methyl]pyrrolidin-3-yl]amino]-1-oxopropan-2-yl]carbamoylamino]benzoate;2,2,2-trifluoroacetic acid
• PubChem CID: 44528734
• Molecular Formula: C35H41F3N4O8
• Molecular Weight: 702.73 g/mol
• Exact Mass: 702.29
• IUPAC Name: 2,2-dimethylpropyl 4-[[(2S)-3-(4-hydroxyphenyl)-1-[[1-[(4-hydroxyphenyl)methyl]pyrrolidin-3-yl]amino]-1-oxopropan-2-yl]carbamoylamino]benzoate;2,2,2-trifluoroacetic acid
• SMILES: CC(C)(C)COC(=O)c1ccc(NC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)NC2CCN(Cc3ccc(O)cc3)C2)cc1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C33H40N4O6.C2HF3O2/c1-33(2,3)21-43-31(41)24-8-10-25(11-9-24)35-32(42)36-29(18-22-4-12-27(38)13-5-22)30(40)34-26-16-17-37(20-26)19-23-6-14-28(39)15-7-23;3-2(4,5)1(6)7/h4-15,26,29,38-39H,16-21H2,1-3H3,(H,34,40)(H2,35,36,42);(H,6,7)/t26?,29-;/m0./s1
• InChIKey: NEKJMSXZKQNFMK-ZOBDXOMCSA-N
• XLogP: 5.06
• TPSA: 177.53 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	702.73
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylpropyl 4-[[(2S)-3-(4-hydroxyphenyl)-1-[[1-[(4-hydroxyphenyl)methyl]pyrrolidin-3-yl]amino]-1-oxopropan-2-yl]carbamoylamino]benzoate;2,2,2-trifluoroacetic acid?

The IUPAC name of 2,2-dimethylpropyl 4-[[(2S)-3-(4-hydroxyphenyl)-1-[[1-[(4-hydroxyphenyl)methyl]pyrrolidin-3-yl]amino]-1-oxopropan-2-yl]carbamoylamino]benzoate;2,2,2-trifluoroacetic acid (CID 44528734) is 2,2-dimethylpropyl 4-[[(2S)-3-(4-hydroxyphenyl)-1-[[1-[(4-hydroxyphenyl)methyl]pyrrolidin-3-yl]amino]-1-oxopropan-2-yl]carbamoylamino]benzoate;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 2,2-dimethylpropyl 4-[[(2S)-3-(4-hydroxyphenyl)-1-[[1-[(4-hydroxyphenyl)methyl]pyrrolidin-3-yl]amino]-1-oxopropan-2-yl]carbamoylamino]benzoate;2,2,2-trifluoroacetic acid?

The canonical SMILES for 2,2-dimethylpropyl 4-[[(2S)-3-(4-hydroxyphenyl)-1-[[1-[(4-hydroxyphenyl)methyl]pyrrolidin-3-yl]amino]-1-oxopropan-2-yl]carbamoylamino]benzoate;2,2,2-trifluoroacetic acid is CC(C)(C)COC(=O)c1ccc(NC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)NC2CCN(Cc3ccc(O)cc3)C2)cc1.O=C(O)C(F)(F)F.

What is the InChIKey of 2,2-dimethylpropyl 4-[[(2S)-3-(4-hydroxyphenyl)-1-[[1-[(4-hydroxyphenyl)methyl]pyrrolidin-3-yl]amino]-1-oxopropan-2-yl]carbamoylamino]benzoate;2,2,2-trifluoroacetic acid?

The InChIKey is NEKJMSXZKQNFMK-ZOBDXOMCSA-N. The full InChI is InChI=1S/C33H40N4O6.C2HF3O2/c1-33(2,3)21-43-31(41)24-8-10-25(11-9-24)35-32(42)36-29(18-22-4-12-27(38)13-5-22)30(40)34-26-16-17-37(20-26)19-23-6-14-28(39)15-7-23;3-2(4,5)1(6)7/h4-15,26,29,38-39H,16-21H2,1-3H3,(H,34,40)(H2,35,36,42);(H,6,7)/t26?,29-;/m0./s1.

What are the key properties of 2,2-dimethylpropyl 4-[[(2S)-3-(4-hydroxyphenyl)-1-[[1-[(4-hydroxyphenyl)methyl]pyrrolidin-3-yl]amino]-1-oxopropan-2-yl]carbamoylamino]benzoate;2,2,2-trifluoroacetic acid?

2,2-dimethylpropyl 4-[[(2S)-3-(4-hydroxyphenyl)-1-[[1-[(4-hydroxyphenyl)methyl]pyrrolidin-3-yl]amino]-1-oxopropan-2-yl]carbamoylamino]benzoate;2,2,2-trifluoroacetic acid has a molecular weight of 702.73 g/mol, XLogP of 5.06, 10 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2-dimethylpropyl 4-[[(2S)-3-(4-hydroxyphenyl)-1-[[1-[(4-hydroxyphenyl)methyl]pyrrolidin-3-yl]amino]-1-oxopropan-2-yl]carbamoylamino]benzoate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44528734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).