benzyl N-[(1S)-1-[5-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]-1,3,4-oxadiazol-2-yl]ethyl]carbamate

C25H30N4O5 — CID 16745956

IUPACbenzyl N-[(1S)-1-[5-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]-1,3,4-oxadiazol-2-yl]ethyl]carbamate
SMILESC[C@H](NC(=O)OCc1ccccc1)c1nnc([C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)o1
InChIInChI=1S/C25H30N4O5/c1-17(26-23(30)32-16-19-13-9-6-10-14-19)21-28-29-22(33-21)20(15-18-11-7-5-8-12-18)27-24(31)34-25(2,3)4/h5-14,17,20H,15-16H2,1-4H3,(H,26,30)(H,27,31)/t17-,20-/m0/s1
InChIKeyDYHSJOVIMCNRFN-PXNSSMCTSA-N
MW466.54 g/mol
LogP4.87
Rot. Bonds8

About benzyl N-[(1S)-1-[5-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]-1,3,4-oxadiazol-2-yl]ethyl]carbamate

benzyl N-[(1S)-1-[5-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]-1,3,4-oxadiazol-2-yl]ethyl]carbamate (PubChem CID 16745956) has the molecular formula C25H30N4O5 and a molecular weight of 466.54 g/mol. Its IUPAC name is benzyl N-[(1S)-1-[5-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]-1,3,4-oxadiazol-2-yl]ethyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(1S)-1-[5-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]-1,3,4-oxadiazol-2-yl]ethyl]carbamate
PubChem CID16745956
Molecular FormulaC25H30N4O5
Molecular Weight466.54 g/mol
Exact Mass466.22
IUPAC Namebenzyl N-[(1S)-1-[5-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]-1,3,4-oxadiazol-2-yl]ethyl]carbamate
SMILESC[C@H](NC(=O)OCc1ccccc1)c1nnc([C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)o1
InChIInChI=1S/C25H30N4O5/c1-17(26-23(30)32-16-19-13-9-6-10-14-19)21-28-29-22(33-21)20(15-18-11-7-5-8-12-18)27-24(31)34-25(2,3)4/h5-14,17,20H,15-16H2,1-4H3,(H,26,30)(H,27,31)/t17-,20-/m0/s1
InChIKeyDYHSJOVIMCNRFN-PXNSSMCTSA-N
XLogP4.87
TPSA115.58 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.54
LogP ≤ 54.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

CID 155664
CID 155664
CID 16745957
CID 16745957
CID 118722858
CID 118722858
CID 16745925
CID 16745925
CID 16745950
CID 16745950
CID 25217056
CID 25217056
CID 667144
CID 667144
CID 57394995
CID 57394995
CID 44284574
CID 44284574
CID 136144118
CID 136144118
CID 135564956
CID 135564956
CID 13653401
CID 13653401

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(1S)-1-[5-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]-1,3,4-oxadiazol-2-yl]ethyl]carbamate?
The IUPAC name of benzyl N-[(1S)-1-[5-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]-1,3,4-oxadiazol-2-yl]ethyl]carbamate (CID 16745956) is benzyl N-[(1S)-1-[5-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]-1,3,4-oxadiazol-2-yl]ethyl]carbamate.
What is the SMILES notation for benzyl N-[(1S)-1-[5-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]-1,3,4-oxadiazol-2-yl]ethyl]carbamate?
The canonical SMILES for benzyl N-[(1S)-1-[5-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]-1,3,4-oxadiazol-2-yl]ethyl]carbamate is C[C@H](NC(=O)OCc1ccccc1)c1nnc([C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)o1.
What is the InChIKey of benzyl N-[(1S)-1-[5-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]-1,3,4-oxadiazol-2-yl]ethyl]carbamate?
The InChIKey is DYHSJOVIMCNRFN-PXNSSMCTSA-N. The full InChI is InChI=1S/C25H30N4O5/c1-17(26-23(30)32-16-19-13-9-6-10-14-19)21-28-29-22(33-21)20(15-18-11-7-5-8-12-18)27-24(31)34-25(2,3)4/h5-14,17,20H,15-16H2,1-4H3,(H,26,30)(H,27,31)/t17-,20-/m0/s1.
What are the key properties of benzyl N-[(1S)-1-[5-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]-1,3,4-oxadiazol-2-yl]ethyl]carbamate?
benzyl N-[(1S)-1-[5-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]-1,3,4-oxadiazol-2-yl]ethyl]carbamate has a molecular weight of 466.54 g/mol, XLogP of 4.87, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(1S)-1-[5-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]-1,3,4-oxadiazol-2-yl]ethyl]carbamate is sourced from PubChem (CID 16745956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).