ethyl 4-[[(2S)-1-[[1-[(4-fluorophenyl)methyl]pyrrolidin-3-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoylamino]benzoate

C30H33FN4O5 — CID 69393623

About ethyl 4-[[(2S)-1-[[1-[(4-fluorophenyl)methyl]pyrrolidin-3-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoylamino]benzoate

ethyl 4-[[(2S)-1-[[1-[(4-fluorophenyl)methyl]pyrrolidin-3-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoylamino]benzoate (PubChem CID 69393623) has the molecular formula C30H33FN4O5 and a molecular weight of 548.62 g/mol. Its IUPAC name is ethyl 4-[[(2S)-1-[[1-[(4-fluorophenyl)methyl]pyrrolidin-3-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoylamino]benzoate.

Molecular Properties

• Compound Name: ethyl 4-[[(2S)-1-[[1-[(4-fluorophenyl)methyl]pyrrolidin-3-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoylamino]benzoate
• PubChem CID: 69393623
• Molecular Formula: C30H33FN4O5
• Molecular Weight: 548.62 g/mol
• Exact Mass: 548.24
• IUPAC Name: ethyl 4-[[(2S)-1-[[1-[(4-fluorophenyl)methyl]pyrrolidin-3-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoylamino]benzoate
• SMILES: CCOC(=O)c1ccc(NC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)NC2CCN(Cc3ccc(F)cc3)C2)cc1
• InChI: InChI=1S/C30H33FN4O5/c1-2-40-29(38)22-7-11-24(12-8-22)33-30(39)34-27(17-20-5-13-26(36)14-6-20)28(37)32-25-15-16-35(19-25)18-21-3-9-23(31)10-4-21/h3-14,25,27,36H,2,15-19H2,1H3,(H,32,37)(H2,33,34,39)/t25?,27-/m0/s1
• InChIKey: JCMJMJIRZFPDAO-GPNIZQGCSA-N
• XLogP: 3.83
• TPSA: 120.00 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.62
LogP ≤ 5	3.83
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[(2S)-1-[[1-[(4-fluorophenyl)methyl]pyrrolidin-3-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoylamino]benzoate?

The IUPAC name of ethyl 4-[[(2S)-1-[[1-[(4-fluorophenyl)methyl]pyrrolidin-3-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoylamino]benzoate (CID 69393623) is ethyl 4-[[(2S)-1-[[1-[(4-fluorophenyl)methyl]pyrrolidin-3-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoylamino]benzoate.

What is the SMILES notation for ethyl 4-[[(2S)-1-[[1-[(4-fluorophenyl)methyl]pyrrolidin-3-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoylamino]benzoate?

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

What is the InChIKey of ethyl 4-[[(2S)-1-[[1-[(4-fluorophenyl)methyl]pyrrolidin-3-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoylamino]benzoate?

The InChIKey is JCMJMJIRZFPDAO-GPNIZQGCSA-N. The full InChI is InChI=1S/C30H33FN4O5/c1-2-40-29(38)22-7-11-24(12-8-22)33-30(39)34-27(17-20-5-13-26(36)14-6-20)28(37)32-25-15-16-35(19-25)18-21-3-9-23(31)10-4-21/h3-14,25,27,36H,2,15-19H2,1H3,(H,32,37)(H2,33,34,39)/t25?,27-/m0/s1.

What are the key properties of ethyl 4-[[(2S)-1-[[1-[(4-fluorophenyl)methyl]pyrrolidin-3-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoylamino]benzoate?

ethyl 4-[[(2S)-1-[[1-[(4-fluorophenyl)methyl]pyrrolidin-3-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoylamino]benzoate has a molecular weight of 548.62 g/mol, XLogP of 3.83, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[[(2S)-1-[[1-[(4-fluorophenyl)methyl]pyrrolidin-3-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoylamino]benzoate is sourced from PubChem (CID 69393623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).