N-[(1S,2S)-1-[(2S)-4-benzyl-3-oxopiperazin-2-yl]-3-(3,5-difluorophenyl)-1-hydroxypropan-2-yl]-3-[(2R)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-5-methylbenzamide

C35H40F2N4O5 — CID 11192984

IUPACN-[(1S,2S)-1-[(2S)-4-benzyl-3-oxopiperazin-2-yl]-3-(3,5-difluorophenyl)-1-hydroxypropan-2-yl]-3-[(2R)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-5-methylbenzamide
SMILESCOC[C@H]1CCCN1C(=O)c1cc(C)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@@H]2NCCN(Cc3ccccc3)C2=O)c1
InChIInChI=1S/C35H40F2N4O5/c1-22-13-25(18-26(14-22)34(44)41-11-6-9-29(41)21-46-2)33(43)39-30(17-24-15-27(36)19-28(37)16-24)32(42)31-35(45)40(12-10-38-31)20-23-7-4-3-5-8-23/h3-5,7-8,13-16,18-19,29-32,38,42H,6,9-12,17,20-21H2,1-2H3,(H,39,43)/t29-,30+,31+,32+/m1/s1
InChIKeyYTROODQMIJTPAZ-ZLESDFJESA-N
MW634.72 g/mol
LogP3.23
Rot. Bonds11

About N-[(1S,2S)-1-[(2S)-4-benzyl-3-oxopiperazin-2-yl]-3-(3,5-difluorophenyl)-1-hydroxypropan-2-yl]-3-[(2R)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-5-methylbenzamide

N-[(1S,2S)-1-[(2S)-4-benzyl-3-oxopiperazin-2-yl]-3-(3,5-difluorophenyl)-1-hydroxypropan-2-yl]-3-[(2R)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-5-methylbenzamide (PubChem CID 11192984) has the molecular formula C35H40F2N4O5 and a molecular weight of 634.72 g/mol. Its IUPAC name is N-[(1S,2S)-1-[(2S)-4-benzyl-3-oxopiperazin-2-yl]-3-(3,5-difluorophenyl)-1-hydroxypropan-2-yl]-3-[(2R)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-5-methylbenzamide.

Molecular Properties

Compound NameN-[(1S,2S)-1-[(2S)-4-benzyl-3-oxopiperazin-2-yl]-3-(3,5-difluorophenyl)-1-hydroxypropan-2-yl]-3-[(2R)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-5-methylbenzamide
PubChem CID11192984
Molecular FormulaC35H40F2N4O5
Molecular Weight634.72 g/mol
Exact Mass634.30
IUPAC NameN-[(1S,2S)-1-[(2S)-4-benzyl-3-oxopiperazin-2-yl]-3-(3,5-difluorophenyl)-1-hydroxypropan-2-yl]-3-[(2R)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-5-methylbenzamide
SMILESCOC[C@H]1CCCN1C(=O)c1cc(C)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@@H]2NCCN(Cc3ccccc3)C2=O)c1
InChIInChI=1S/C35H40F2N4O5/c1-22-13-25(18-26(14-22)34(44)41-11-6-9-29(41)21-46-2)33(43)39-30(17-24-15-27(36)19-28(37)16-24)32(42)31-35(45)40(12-10-38-31)20-23-7-4-3-5-8-23/h3-5,7-8,13-16,18-19,29-32,38,42H,6,9-12,17,20-21H2,1-2H3,(H,39,43)/t29-,30+,31+,32+/m1/s1
InChIKeyYTROODQMIJTPAZ-ZLESDFJESA-N
XLogP3.23
TPSA111.21 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500634.72
LogP ≤ 53.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze N-[(1S,2S)-1-[(2S)-4-benzyl-3-oxopiperazin-2-yl]-3-(3,5-difluorophenyl)-1-hydroxypropan-2-yl]-3-[(2R)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-5-methylbenzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(1S,2S)-1-[(2S)-4-benzyl-3-oxopiperazin-2-yl]-3-(3,5-difluorophenyl)-1-hydroxypropan-2-yl]-3-[(2R)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-5-methylbenzamide?
The IUPAC name of N-[(1S,2S)-1-[(2S)-4-benzyl-3-oxopiperazin-2-yl]-3-(3,5-difluorophenyl)-1-hydroxypropan-2-yl]-3-[(2R)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-5-methylbenzamide (CID 11192984) is N-[(1S,2S)-1-[(2S)-4-benzyl-3-oxopiperazin-2-yl]-3-(3,5-difluorophenyl)-1-hydroxypropan-2-yl]-3-[(2R)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-5-methylbenzamide.
What is the SMILES notation for N-[(1S,2S)-1-[(2S)-4-benzyl-3-oxopiperazin-2-yl]-3-(3,5-difluorophenyl)-1-hydroxypropan-2-yl]-3-[(2R)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-5-methylbenzamide?
The canonical SMILES for N-[(1S,2S)-1-[(2S)-4-benzyl-3-oxopiperazin-2-yl]-3-(3,5-difluorophenyl)-1-hydroxypropan-2-yl]-3-[(2R)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-5-methylbenzamide is COC[C@H]1CCCN1C(=O)c1cc(C)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@@H]2NCCN(Cc3ccccc3)C2=O)c1.
What is the InChIKey of N-[(1S,2S)-1-[(2S)-4-benzyl-3-oxopiperazin-2-yl]-3-(3,5-difluorophenyl)-1-hydroxypropan-2-yl]-3-[(2R)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-5-methylbenzamide?
The InChIKey is YTROODQMIJTPAZ-ZLESDFJESA-N. The full InChI is InChI=1S/C35H40F2N4O5/c1-22-13-25(18-26(14-22)34(44)41-11-6-9-29(41)21-46-2)33(43)39-30(17-24-15-27(36)19-28(37)16-24)32(42)31-35(45)40(12-10-38-31)20-23-7-4-3-5-8-23/h3-5,7-8,13-16,18-19,29-32,38,42H,6,9-12,17,20-21H2,1-2H3,(H,39,43)/t29-,30+,31+,32+/m1/s1.
What are the key properties of N-[(1S,2S)-1-[(2S)-4-benzyl-3-oxopiperazin-2-yl]-3-(3,5-difluorophenyl)-1-hydroxypropan-2-yl]-3-[(2R)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-5-methylbenzamide?
N-[(1S,2S)-1-[(2S)-4-benzyl-3-oxopiperazin-2-yl]-3-(3,5-difluorophenyl)-1-hydroxypropan-2-yl]-3-[(2R)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-5-methylbenzamide has a molecular weight of 634.72 g/mol, XLogP of 3.23, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2S)-1-[(2S)-4-benzyl-3-oxopiperazin-2-yl]-3-(3,5-difluorophenyl)-1-hydroxypropan-2-yl]-3-[(2R)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-5-methylbenzamide is sourced from PubChem (CID 11192984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).