(4R)-4-benzyl-N-[(1S,2S)-1-[(2S)-4-benzyl-3-oxopiperazin-2-yl]-3-(3,5-difluorophenyl)-1-hydroxypropan-2-yl]-1-butyl-5-oxopyrrolidine-3-carboxamide

C36H42F2N4O4 — CID 44586454

IUPAC(4R)-4-benzyl-N-[(1S,2S)-1-[(2S)-4-benzyl-3-oxopiperazin-2-yl]-3-(3,5-difluorophenyl)-1-hydroxypropan-2-yl]-1-butyl-5-oxopyrrolidine-3-carboxamide
SMILESCCCCN1CC(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@@H]2NCCN(Cc3ccccc3)C2=O)[C@@H](Cc2ccccc2)C1=O
InChIInChI=1S/C36H42F2N4O4/c1-2-3-15-41-23-30(29(35(41)45)19-24-10-6-4-7-11-24)34(44)40-31(20-26-17-27(37)21-28(38)18-26)33(43)32-36(46)42(16-14-39-32)22-25-12-8-5-9-13-25/h4-13,17-18,21,29-33,39,43H,2-3,14-16,19-20,22-23H2,1H3,(H,40,44)/t29-,30?,31+,32+,33+/m1/s1
InChIKeyGSCMPCDIQRJBIW-ARNVELDISA-N
MW632.75 g/mol
LogP3.47
Rot. Bonds13

About (4R)-4-benzyl-N-[(1S,2S)-1-[(2S)-4-benzyl-3-oxopiperazin-2-yl]-3-(3,5-difluorophenyl)-1-hydroxypropan-2-yl]-1-butyl-5-oxopyrrolidine-3-carboxamide

(4R)-4-benzyl-N-[(1S,2S)-1-[(2S)-4-benzyl-3-oxopiperazin-2-yl]-3-(3,5-difluorophenyl)-1-hydroxypropan-2-yl]-1-butyl-5-oxopyrrolidine-3-carboxamide (PubChem CID 44586454) has the molecular formula C36H42F2N4O4 and a molecular weight of 632.75 g/mol. Its IUPAC name is (4R)-4-benzyl-N-[(1S,2S)-1-[(2S)-4-benzyl-3-oxopiperazin-2-yl]-3-(3,5-difluorophenyl)-1-hydroxypropan-2-yl]-1-butyl-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(4R)-4-benzyl-N-[(1S,2S)-1-[(2S)-4-benzyl-3-oxopiperazin-2-yl]-3-(3,5-difluorophenyl)-1-hydroxypropan-2-yl]-1-butyl-5-oxopyrrolidine-3-carboxamide
PubChem CID44586454
Molecular FormulaC36H42F2N4O4
Molecular Weight632.75 g/mol
Exact Mass632.32
IUPAC Name(4R)-4-benzyl-N-[(1S,2S)-1-[(2S)-4-benzyl-3-oxopiperazin-2-yl]-3-(3,5-difluorophenyl)-1-hydroxypropan-2-yl]-1-butyl-5-oxopyrrolidine-3-carboxamide
SMILESCCCCN1CC(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@@H]2NCCN(Cc3ccccc3)C2=O)[C@@H](Cc2ccccc2)C1=O
InChIInChI=1S/C36H42F2N4O4/c1-2-3-15-41-23-30(29(35(41)45)19-24-10-6-4-7-11-24)34(44)40-31(20-26-17-27(37)21-28(38)18-26)33(43)32-36(46)42(16-14-39-32)22-25-12-8-5-9-13-25/h4-13,17-18,21,29-33,39,43H,2-3,14-16,19-20,22-23H2,1H3,(H,40,44)/t29-,30?,31+,32+,33+/m1/s1
InChIKeyGSCMPCDIQRJBIW-ARNVELDISA-N
XLogP3.47
TPSA101.98 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500632.75
LogP ≤ 53.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (4R)-4-benzyl-N-[(1S,2S)-1-[(2S)-4-benzyl-3-oxopiperazin-2-yl]-3-(3,5-difluorophenyl)-1-hydroxypropan-2-yl]-1-butyl-5-oxopyrrolidine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R)-4-benzyl-N-[(1S,2S)-1-[(2S)-4-benzyl-3-oxopiperazin-2-yl]-3-(3,5-difluorophenyl)-1-hydroxypropan-2-yl]-1-butyl-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of (4R)-4-benzyl-N-[(1S,2S)-1-[(2S)-4-benzyl-3-oxopiperazin-2-yl]-3-(3,5-difluorophenyl)-1-hydroxypropan-2-yl]-1-butyl-5-oxopyrrolidine-3-carboxamide (CID 44586454) is (4R)-4-benzyl-N-[(1S,2S)-1-[(2S)-4-benzyl-3-oxopiperazin-2-yl]-3-(3,5-difluorophenyl)-1-hydroxypropan-2-yl]-1-butyl-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for (4R)-4-benzyl-N-[(1S,2S)-1-[(2S)-4-benzyl-3-oxopiperazin-2-yl]-3-(3,5-difluorophenyl)-1-hydroxypropan-2-yl]-1-butyl-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for (4R)-4-benzyl-N-[(1S,2S)-1-[(2S)-4-benzyl-3-oxopiperazin-2-yl]-3-(3,5-difluorophenyl)-1-hydroxypropan-2-yl]-1-butyl-5-oxopyrrolidine-3-carboxamide is CCCCN1CC(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@@H]2NCCN(Cc3ccccc3)C2=O)[C@@H](Cc2ccccc2)C1=O.
What is the InChIKey of (4R)-4-benzyl-N-[(1S,2S)-1-[(2S)-4-benzyl-3-oxopiperazin-2-yl]-3-(3,5-difluorophenyl)-1-hydroxypropan-2-yl]-1-butyl-5-oxopyrrolidine-3-carboxamide?
The InChIKey is GSCMPCDIQRJBIW-ARNVELDISA-N. The full InChI is InChI=1S/C36H42F2N4O4/c1-2-3-15-41-23-30(29(35(41)45)19-24-10-6-4-7-11-24)34(44)40-31(20-26-17-27(37)21-28(38)18-26)33(43)32-36(46)42(16-14-39-32)22-25-12-8-5-9-13-25/h4-13,17-18,21,29-33,39,43H,2-3,14-16,19-20,22-23H2,1H3,(H,40,44)/t29-,30?,31+,32+,33+/m1/s1.
What are the key properties of (4R)-4-benzyl-N-[(1S,2S)-1-[(2S)-4-benzyl-3-oxopiperazin-2-yl]-3-(3,5-difluorophenyl)-1-hydroxypropan-2-yl]-1-butyl-5-oxopyrrolidine-3-carboxamide?
(4R)-4-benzyl-N-[(1S,2S)-1-[(2S)-4-benzyl-3-oxopiperazin-2-yl]-3-(3,5-difluorophenyl)-1-hydroxypropan-2-yl]-1-butyl-5-oxopyrrolidine-3-carboxamide has a molecular weight of 632.75 g/mol, XLogP of 3.47, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-benzyl-N-[(1S,2S)-1-[(2S)-4-benzyl-3-oxopiperazin-2-yl]-3-(3,5-difluorophenyl)-1-hydroxypropan-2-yl]-1-butyl-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 44586454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).