1-O-benzyl 2-O-[2-[3,5-difluoro-4-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]piperidin-1-yl]phenyl]-2-oxoethyl] (2S)-pyrrolidine-1,2-dicarboxylate

C38H45F2N5O7 — CID 58449708

IUPAC1-O-benzyl 2-O-[2-[3,5-difluoro-4-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]piperidin-1-yl]phenyl]-2-oxoethyl] (2S)-pyrrolidine-1,2-dicarboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1c1ncc(C2CCN(c3c(F)cc(C(=O)COC(=O)[C@@H]4CCCN4C(=O)OCc4ccccc4)cc3F)CC2)[nH]1
InChIInChI=1S/C38H45F2N5O7/c1-38(2,3)52-37(49)44-15-7-11-30(44)34-41-21-29(42-34)25-13-17-43(18-14-25)33-27(39)19-26(20-28(33)40)32(46)23-50-35(47)31-12-8-16-45(31)36(48)51-22-24-9-5-4-6-10-24/h4-6,9-10,19-21,25,30-31H,7-8,11-18,22-23H2,1-3H3,(H,41,42)/t30-,31-/m0/s1
InChIKeyZVXSVHPGHBEWHF-CONSDPRKSA-N
MW721.80 g/mol
LogP6.67
Rot. Bonds9

About 1-O-benzyl 2-O-[2-[3,5-difluoro-4-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]piperidin-1-yl]phenyl]-2-oxoethyl] (2S)-pyrrolidine-1,2-dicarboxylate

1-O-benzyl 2-O-[2-[3,5-difluoro-4-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]piperidin-1-yl]phenyl]-2-oxoethyl] (2S)-pyrrolidine-1,2-dicarboxylate (PubChem CID 58449708) has the molecular formula C38H45F2N5O7 and a molecular weight of 721.80 g/mol. Its IUPAC name is 1-O-benzyl 2-O-[2-[3,5-difluoro-4-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]piperidin-1-yl]phenyl]-2-oxoethyl] (2S)-pyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-benzyl 2-O-[2-[3,5-difluoro-4-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]piperidin-1-yl]phenyl]-2-oxoethyl] (2S)-pyrrolidine-1,2-dicarboxylate
PubChem CID58449708
Molecular FormulaC38H45F2N5O7
Molecular Weight721.80 g/mol
Exact Mass721.33
IUPAC Name1-O-benzyl 2-O-[2-[3,5-difluoro-4-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]piperidin-1-yl]phenyl]-2-oxoethyl] (2S)-pyrrolidine-1,2-dicarboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1c1ncc(C2CCN(c3c(F)cc(C(=O)COC(=O)[C@@H]4CCCN4C(=O)OCc4ccccc4)cc3F)CC2)[nH]1
InChIInChI=1S/C38H45F2N5O7/c1-38(2,3)52-37(49)44-15-7-11-30(44)34-41-21-29(42-34)25-13-17-43(18-14-25)33-27(39)19-26(20-28(33)40)32(46)23-50-35(47)31-12-8-16-45(31)36(48)51-22-24-9-5-4-6-10-24/h4-6,9-10,19-21,25,30-31H,7-8,11-18,22-23H2,1-3H3,(H,41,42)/t30-,31-/m0/s1
InChIKeyZVXSVHPGHBEWHF-CONSDPRKSA-N
XLogP6.67
TPSA134.37 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500721.80
LogP ≤ 56.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze 1-O-benzyl 2-O-[2-[3,5-difluoro-4-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]piperidin-1-yl]phenyl]-2-oxoethyl] (2S)-pyrrolidine-1,2-dicarboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-O-benzyl 2-O-[2-[3,5-difluoro-4-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]piperidin-1-yl]phenyl]-2-oxoethyl] (2S)-pyrrolidine-1,2-dicarboxylate?
The IUPAC name of 1-O-benzyl 2-O-[2-[3,5-difluoro-4-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]piperidin-1-yl]phenyl]-2-oxoethyl] (2S)-pyrrolidine-1,2-dicarboxylate (CID 58449708) is 1-O-benzyl 2-O-[2-[3,5-difluoro-4-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]piperidin-1-yl]phenyl]-2-oxoethyl] (2S)-pyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-benzyl 2-O-[2-[3,5-difluoro-4-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]piperidin-1-yl]phenyl]-2-oxoethyl] (2S)-pyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-benzyl 2-O-[2-[3,5-difluoro-4-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]piperidin-1-yl]phenyl]-2-oxoethyl] (2S)-pyrrolidine-1,2-dicarboxylate is CC(C)(C)OC(=O)N1CCC[C@H]1c1ncc(C2CCN(c3c(F)cc(C(=O)COC(=O)[C@@H]4CCCN4C(=O)OCc4ccccc4)cc3F)CC2)[nH]1.
What is the InChIKey of 1-O-benzyl 2-O-[2-[3,5-difluoro-4-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]piperidin-1-yl]phenyl]-2-oxoethyl] (2S)-pyrrolidine-1,2-dicarboxylate?
The InChIKey is ZVXSVHPGHBEWHF-CONSDPRKSA-N. The full InChI is InChI=1S/C38H45F2N5O7/c1-38(2,3)52-37(49)44-15-7-11-30(44)34-41-21-29(42-34)25-13-17-43(18-14-25)33-27(39)19-26(20-28(33)40)32(46)23-50-35(47)31-12-8-16-45(31)36(48)51-22-24-9-5-4-6-10-24/h4-6,9-10,19-21,25,30-31H,7-8,11-18,22-23H2,1-3H3,(H,41,42)/t30-,31-/m0/s1.
What are the key properties of 1-O-benzyl 2-O-[2-[3,5-difluoro-4-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]piperidin-1-yl]phenyl]-2-oxoethyl] (2S)-pyrrolidine-1,2-dicarboxylate?
1-O-benzyl 2-O-[2-[3,5-difluoro-4-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]piperidin-1-yl]phenyl]-2-oxoethyl] (2S)-pyrrolidine-1,2-dicarboxylate has a molecular weight of 721.80 g/mol, XLogP of 6.67, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-benzyl 2-O-[2-[3,5-difluoro-4-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]piperidin-1-yl]phenyl]-2-oxoethyl] (2S)-pyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 58449708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).