benzyl 2-[(2R)-2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]-5-oxopiperazin-1-yl]acetate

C26H33N3O5 — CID 71578181

IUPACbenzyl 2-[(2R)-2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]-5-oxopiperazin-1-yl]acetate
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@H]1CNC(=O)CN1CC(=O)OCc1ccccc1
InChIInChI=1S/C26H33N3O5/c1-26(2,3)34-25(32)28-21(14-19-10-6-4-7-11-19)22-15-27-23(30)16-29(22)17-24(31)33-18-20-12-8-5-9-13-20/h4-13,21-22H,14-18H2,1-3H3,(H,27,30)(H,28,32)/t21-,22+/m0/s1
InChIKeyAOEWQEKVEINQIH-FCHUYYIVSA-N
MW467.57 g/mol
LogP2.67
Rot. Bonds8

About benzyl 2-[(2R)-2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]-5-oxopiperazin-1-yl]acetate

benzyl 2-[(2R)-2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]-5-oxopiperazin-1-yl]acetate (PubChem CID 71578181) has the molecular formula C26H33N3O5 and a molecular weight of 467.57 g/mol. Its IUPAC name is benzyl 2-[(2R)-2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]-5-oxopiperazin-1-yl]acetate.

Molecular Properties

Compound Namebenzyl 2-[(2R)-2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]-5-oxopiperazin-1-yl]acetate
PubChem CID71578181
Molecular FormulaC26H33N3O5
Molecular Weight467.57 g/mol
Exact Mass467.24
IUPAC Namebenzyl 2-[(2R)-2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]-5-oxopiperazin-1-yl]acetate
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@H]1CNC(=O)CN1CC(=O)OCc1ccccc1
InChIInChI=1S/C26H33N3O5/c1-26(2,3)34-25(32)28-21(14-19-10-6-4-7-11-19)22-15-27-23(30)16-29(22)17-24(31)33-18-20-12-8-5-9-13-20/h4-13,21-22H,14-18H2,1-3H3,(H,27,30)(H,28,32)/t21-,22+/m0/s1
InChIKeyAOEWQEKVEINQIH-FCHUYYIVSA-N
XLogP2.67
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.57
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze benzyl 2-[(2R)-2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]-5-oxopiperazin-1-yl]acetate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl N-[(1S)-1-(5-oxopiperazin-2-yl)-2-phenylethyl]carbamate
CID 71578907
tert-butyl N-[(1S)-1-[(2S)-4-oxoazetidin-2-yl]-2-phenylethyl]carbamate
CID 101130540
tert-butyl N-[(1R)-1-(1,3-dioxolan-2-yl)-2-phenylethyl]carbamate
CID 170874039
tert-butyl N-[(1S)-1-[(2R)-oxiran-2-yl]-2-phenylethyl]carbamate;tert-butyl N-[(1R)-1-[(2S)-oxiran-2-yl]-2-phenylethyl]carbamate
CID 160649461
tert-butyl N-[1-[(2S)-oxiran-2-yl]-2-phenylethyl]carbamate
CID 53216973
tert-butyl N-[(1R)-1-(4-oxo-3,7-dihydro-2H-oxepin-2-yl)-2-phenylethyl]carbamate
CID 101251997
4-O-benzyl 1-O-tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
CID 14379015
benzyl 2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetate
CID 10980600
tert-butyl N-[(1S)-1-(4-methyl-5-oxo-2H-furan-2-yl)-2-phenylethyl]carbamate
CID 11507971
benzyl 2-[(3S)-3-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-2,6-dioxopiperidin-1-yl]acetate
CID 46192464
5-O-benzyl 1-O-methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
CID 11792241
benzyl 5-amino-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate
CID 3785894

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[(2R)-2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]-5-oxopiperazin-1-yl]acetate?
The IUPAC name of benzyl 2-[(2R)-2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]-5-oxopiperazin-1-yl]acetate (CID 71578181) is benzyl 2-[(2R)-2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]-5-oxopiperazin-1-yl]acetate.
What is the SMILES notation for benzyl 2-[(2R)-2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]-5-oxopiperazin-1-yl]acetate?
The canonical SMILES for benzyl 2-[(2R)-2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]-5-oxopiperazin-1-yl]acetate is CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@H]1CNC(=O)CN1CC(=O)OCc1ccccc1.
What is the InChIKey of benzyl 2-[(2R)-2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]-5-oxopiperazin-1-yl]acetate?
The InChIKey is AOEWQEKVEINQIH-FCHUYYIVSA-N. The full InChI is InChI=1S/C26H33N3O5/c1-26(2,3)34-25(32)28-21(14-19-10-6-4-7-11-19)22-15-27-23(30)16-29(22)17-24(31)33-18-20-12-8-5-9-13-20/h4-13,21-22H,14-18H2,1-3H3,(H,27,30)(H,28,32)/t21-,22+/m0/s1.
What are the key properties of benzyl 2-[(2R)-2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]-5-oxopiperazin-1-yl]acetate?
benzyl 2-[(2R)-2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]-5-oxopiperazin-1-yl]acetate has a molecular weight of 467.57 g/mol, XLogP of 2.67, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[(2R)-2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]-5-oxopiperazin-1-yl]acetate is sourced from PubChem (CID 71578181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).