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

C22H24N4O5 — CID 16745950

IUPACbenzyl N-[(1S)-1-[5-[(1S)-1-(phenylmethoxycarbonylamino)ethyl]-1,3,4-oxadiazol-2-yl]ethyl]carbamate
SMILESC[C@H](NC(=O)OCc1ccccc1)c1nnc([C@H](C)NC(=O)OCc2ccccc2)o1
InChIInChI=1S/C22H24N4O5/c1-15(23-21(27)29-13-17-9-5-3-6-10-17)19-25-26-20(31-19)16(2)24-22(28)30-14-18-11-7-4-8-12-18/h3-12,15-16H,13-14H2,1-2H3,(H,23,27)(H,24,28)/t15-,16-/m0/s1
InChIKeyKEJNOZGBYXJERT-HOTGVXAUSA-N
MW424.46 g/mol
LogP4.04
Rot. Bonds8

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

benzyl N-[(1S)-1-[5-[(1S)-1-(phenylmethoxycarbonylamino)ethyl]-1,3,4-oxadiazol-2-yl]ethyl]carbamate (PubChem CID 16745950) has the molecular formula C22H24N4O5 and a molecular weight of 424.46 g/mol. Its IUPAC name is benzyl N-[(1S)-1-[5-[(1S)-1-(phenylmethoxycarbonylamino)ethyl]-1,3,4-oxadiazol-2-yl]ethyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(1S)-1-[5-[(1S)-1-(phenylmethoxycarbonylamino)ethyl]-1,3,4-oxadiazol-2-yl]ethyl]carbamate
PubChem CID16745950
Molecular FormulaC22H24N4O5
Molecular Weight424.46 g/mol
Exact Mass424.17
IUPAC Namebenzyl N-[(1S)-1-[5-[(1S)-1-(phenylmethoxycarbonylamino)ethyl]-1,3,4-oxadiazol-2-yl]ethyl]carbamate
SMILESC[C@H](NC(=O)OCc1ccccc1)c1nnc([C@H](C)NC(=O)OCc2ccccc2)o1
InChIInChI=1S/C22H24N4O5/c1-15(23-21(27)29-13-17-9-5-3-6-10-17)19-25-26-20(31-19)16(2)24-22(28)30-14-18-11-7-4-8-12-18/h3-12,15-16H,13-14H2,1-2H3,(H,23,27)(H,24,28)/t15-,16-/m0/s1
InChIKeyKEJNOZGBYXJERT-HOTGVXAUSA-N
XLogP4.04
TPSA115.58 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.46
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[(1S)-1-[5-[(1S)-1-(phenylmethoxycarbonylamino)ethyl]-1,3,4-oxadiazol-2-yl]ethyl]carbamate?
The IUPAC name of benzyl N-[(1S)-1-[5-[(1S)-1-(phenylmethoxycarbonylamino)ethyl]-1,3,4-oxadiazol-2-yl]ethyl]carbamate (CID 16745950) is benzyl N-[(1S)-1-[5-[(1S)-1-(phenylmethoxycarbonylamino)ethyl]-1,3,4-oxadiazol-2-yl]ethyl]carbamate.
What is the SMILES notation for benzyl N-[(1S)-1-[5-[(1S)-1-(phenylmethoxycarbonylamino)ethyl]-1,3,4-oxadiazol-2-yl]ethyl]carbamate?
The canonical SMILES for benzyl N-[(1S)-1-[5-[(1S)-1-(phenylmethoxycarbonylamino)ethyl]-1,3,4-oxadiazol-2-yl]ethyl]carbamate is C[C@H](NC(=O)OCc1ccccc1)c1nnc([C@H](C)NC(=O)OCc2ccccc2)o1.
What is the InChIKey of benzyl N-[(1S)-1-[5-[(1S)-1-(phenylmethoxycarbonylamino)ethyl]-1,3,4-oxadiazol-2-yl]ethyl]carbamate?
The InChIKey is KEJNOZGBYXJERT-HOTGVXAUSA-N. The full InChI is InChI=1S/C22H24N4O5/c1-15(23-21(27)29-13-17-9-5-3-6-10-17)19-25-26-20(31-19)16(2)24-22(28)30-14-18-11-7-4-8-12-18/h3-12,15-16H,13-14H2,1-2H3,(H,23,27)(H,24,28)/t15-,16-/m0/s1.
What are the key properties of benzyl N-[(1S)-1-[5-[(1S)-1-(phenylmethoxycarbonylamino)ethyl]-1,3,4-oxadiazol-2-yl]ethyl]carbamate?
benzyl N-[(1S)-1-[5-[(1S)-1-(phenylmethoxycarbonylamino)ethyl]-1,3,4-oxadiazol-2-yl]ethyl]carbamate has a molecular weight of 424.46 g/mol, XLogP of 4.04, 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-(phenylmethoxycarbonylamino)ethyl]-1,3,4-oxadiazol-2-yl]ethyl]carbamate is sourced from PubChem (CID 16745950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).