benzyl (2R,4S)-2-[4-[3,5-bis(4-fluorophenyl)phenyl]-4-methyl-3-oxopentyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylate

C41H44F2N2O5 — CID 160803258

IUPACbenzyl (2R,4S)-2-[4-[3,5-bis(4-fluorophenyl)phenyl]-4-methyl-3-oxopentyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N[C@H]1C[C@@H](CCC(=O)C(C)(C)c2cc(-c3ccc(F)cc3)cc(-c3ccc(F)cc3)c2)N(C(=O)OCc2ccccc2)C1
InChIInChI=1S/C41H44F2N2O5/c1-40(2,3)50-38(47)44-35-24-36(45(25-35)39(48)49-26-27-9-7-6-8-10-27)19-20-37(46)41(4,5)32-22-30(28-11-15-33(42)16-12-28)21-31(23-32)29-13-17-34(43)18-14-29/h6-18,21-23,35-36H,19-20,24-26H2,1-5H3,(H,44,47)/t35-,36+/m0/s1
InChIKeySDJAJUIQBJSRQG-MPQUPPDSSA-N
MW682.81 g/mol
LogP9.23
Rot. Bonds10

About benzyl (2R,4S)-2-[4-[3,5-bis(4-fluorophenyl)phenyl]-4-methyl-3-oxopentyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylate

benzyl (2R,4S)-2-[4-[3,5-bis(4-fluorophenyl)phenyl]-4-methyl-3-oxopentyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylate (PubChem CID 160803258) has the molecular formula C41H44F2N2O5 and a molecular weight of 682.81 g/mol. Its IUPAC name is benzyl (2R,4S)-2-[4-[3,5-bis(4-fluorophenyl)phenyl]-4-methyl-3-oxopentyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2R,4S)-2-[4-[3,5-bis(4-fluorophenyl)phenyl]-4-methyl-3-oxopentyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylate
PubChem CID160803258
Molecular FormulaC41H44F2N2O5
Molecular Weight682.81 g/mol
Exact Mass682.32
IUPAC Namebenzyl (2R,4S)-2-[4-[3,5-bis(4-fluorophenyl)phenyl]-4-methyl-3-oxopentyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N[C@H]1C[C@@H](CCC(=O)C(C)(C)c2cc(-c3ccc(F)cc3)cc(-c3ccc(F)cc3)c2)N(C(=O)OCc2ccccc2)C1
InChIInChI=1S/C41H44F2N2O5/c1-40(2,3)50-38(47)44-35-24-36(45(25-35)39(48)49-26-27-9-7-6-8-10-27)19-20-37(46)41(4,5)32-22-30(28-11-15-33(42)16-12-28)21-31(23-32)29-13-17-34(43)18-14-29/h6-18,21-23,35-36H,19-20,24-26H2,1-5H3,(H,44,47)/t35-,36+/m0/s1
InChIKeySDJAJUIQBJSRQG-MPQUPPDSSA-N
XLogP9.23
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.81
LogP ≤ 59.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze benzyl (2R,4S)-2-[4-[3,5-bis(4-fluorophenyl)phenyl]-4-methyl-3-oxopentyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl (2R,4S)-2-[4-[3,5-bis(4-fluorophenyl)phenyl]-4-methyl-3-oxopentyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylate?
The IUPAC name of benzyl (2R,4S)-2-[4-[3,5-bis(4-fluorophenyl)phenyl]-4-methyl-3-oxopentyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylate (CID 160803258) is benzyl (2R,4S)-2-[4-[3,5-bis(4-fluorophenyl)phenyl]-4-methyl-3-oxopentyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl (2R,4S)-2-[4-[3,5-bis(4-fluorophenyl)phenyl]-4-methyl-3-oxopentyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylate?
The canonical SMILES for benzyl (2R,4S)-2-[4-[3,5-bis(4-fluorophenyl)phenyl]-4-methyl-3-oxopentyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N[C@H]1C[C@@H](CCC(=O)C(C)(C)c2cc(-c3ccc(F)cc3)cc(-c3ccc(F)cc3)c2)N(C(=O)OCc2ccccc2)C1.
What is the InChIKey of benzyl (2R,4S)-2-[4-[3,5-bis(4-fluorophenyl)phenyl]-4-methyl-3-oxopentyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylate?
The InChIKey is SDJAJUIQBJSRQG-MPQUPPDSSA-N. The full InChI is InChI=1S/C41H44F2N2O5/c1-40(2,3)50-38(47)44-35-24-36(45(25-35)39(48)49-26-27-9-7-6-8-10-27)19-20-37(46)41(4,5)32-22-30(28-11-15-33(42)16-12-28)21-31(23-32)29-13-17-34(43)18-14-29/h6-18,21-23,35-36H,19-20,24-26H2,1-5H3,(H,44,47)/t35-,36+/m0/s1.
What are the key properties of benzyl (2R,4S)-2-[4-[3,5-bis(4-fluorophenyl)phenyl]-4-methyl-3-oxopentyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylate?
benzyl (2R,4S)-2-[4-[3,5-bis(4-fluorophenyl)phenyl]-4-methyl-3-oxopentyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylate has a molecular weight of 682.81 g/mol, XLogP of 9.23, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2R,4S)-2-[4-[3,5-bis(4-fluorophenyl)phenyl]-4-methyl-3-oxopentyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylate is sourced from PubChem (CID 160803258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).