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

C28H36N4O5 — CID 16745925

IUPACbenzyl N-[(1S,2S)-2-methyl-1-[5-[(1S,2R)-2-methyl-1-(phenylmethoxycarbonylamino)butyl]-1,3,4-oxadiazol-2-yl]butyl]carbamate
SMILESCC[C@@H](C)[C@H](NC(=O)OCc1ccccc1)c1nnc([C@@H](NC(=O)OCc2ccccc2)[C@@H](C)CC)o1
InChIInChI=1S/C28H36N4O5/c1-5-19(3)23(29-27(33)35-17-21-13-9-7-10-14-21)25-31-32-26(37-25)24(20(4)6-2)30-28(34)36-18-22-15-11-8-12-16-22/h7-16,19-20,23-24H,5-6,17-18H2,1-4H3,(H,29,33)(H,30,34)/t19-,20+,23-,24-/m0/s1
InChIKeyVFXNBHLETRWDKV-KZTDQWPFSA-N
MW508.62 g/mol
LogP6.10
Rot. Bonds12

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

benzyl N-[(1S,2S)-2-methyl-1-[5-[(1S,2R)-2-methyl-1-(phenylmethoxycarbonylamino)butyl]-1,3,4-oxadiazol-2-yl]butyl]carbamate (PubChem CID 16745925) has the molecular formula C28H36N4O5 and a molecular weight of 508.62 g/mol. Its IUPAC name is benzyl N-[(1S,2S)-2-methyl-1-[5-[(1S,2R)-2-methyl-1-(phenylmethoxycarbonylamino)butyl]-1,3,4-oxadiazol-2-yl]butyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(1S,2S)-2-methyl-1-[5-[(1S,2R)-2-methyl-1-(phenylmethoxycarbonylamino)butyl]-1,3,4-oxadiazol-2-yl]butyl]carbamate
PubChem CID16745925
Molecular FormulaC28H36N4O5
Molecular Weight508.62 g/mol
Exact Mass508.27
IUPAC Namebenzyl N-[(1S,2S)-2-methyl-1-[5-[(1S,2R)-2-methyl-1-(phenylmethoxycarbonylamino)butyl]-1,3,4-oxadiazol-2-yl]butyl]carbamate
SMILESCC[C@@H](C)[C@H](NC(=O)OCc1ccccc1)c1nnc([C@@H](NC(=O)OCc2ccccc2)[C@@H](C)CC)o1
InChIInChI=1S/C28H36N4O5/c1-5-19(3)23(29-27(33)35-17-21-13-9-7-10-14-21)25-31-32-26(37-25)24(20(4)6-2)30-28(34)36-18-22-15-11-8-12-16-22/h7-16,19-20,23-24H,5-6,17-18H2,1-4H3,(H,29,33)(H,30,34)/t19-,20+,23-,24-/m0/s1
InChIKeyVFXNBHLETRWDKV-KZTDQWPFSA-N
XLogP6.10
TPSA115.58 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.62
LogP ≤ 56.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze benzyl N-[(1S,2S)-2-methyl-1-[5-[(1S,2R)-2-methyl-1-(phenylmethoxycarbonylamino)butyl]-1,3,4-oxadiazol-2-yl]butyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(1S,2S)-2-methyl-1-[5-[(1S,2R)-2-methyl-1-(phenylmethoxycarbonylamino)butyl]-1,3,4-oxadiazol-2-yl]butyl]carbamate?
The IUPAC name of benzyl N-[(1S,2S)-2-methyl-1-[5-[(1S,2R)-2-methyl-1-(phenylmethoxycarbonylamino)butyl]-1,3,4-oxadiazol-2-yl]butyl]carbamate (CID 16745925) is benzyl N-[(1S,2S)-2-methyl-1-[5-[(1S,2R)-2-methyl-1-(phenylmethoxycarbonylamino)butyl]-1,3,4-oxadiazol-2-yl]butyl]carbamate.
What is the SMILES notation for benzyl N-[(1S,2S)-2-methyl-1-[5-[(1S,2R)-2-methyl-1-(phenylmethoxycarbonylamino)butyl]-1,3,4-oxadiazol-2-yl]butyl]carbamate?
The canonical SMILES for benzyl N-[(1S,2S)-2-methyl-1-[5-[(1S,2R)-2-methyl-1-(phenylmethoxycarbonylamino)butyl]-1,3,4-oxadiazol-2-yl]butyl]carbamate is CC[C@@H](C)[C@H](NC(=O)OCc1ccccc1)c1nnc([C@@H](NC(=O)OCc2ccccc2)[C@@H](C)CC)o1.
What is the InChIKey of benzyl N-[(1S,2S)-2-methyl-1-[5-[(1S,2R)-2-methyl-1-(phenylmethoxycarbonylamino)butyl]-1,3,4-oxadiazol-2-yl]butyl]carbamate?
The InChIKey is VFXNBHLETRWDKV-KZTDQWPFSA-N. The full InChI is InChI=1S/C28H36N4O5/c1-5-19(3)23(29-27(33)35-17-21-13-9-7-10-14-21)25-31-32-26(37-25)24(20(4)6-2)30-28(34)36-18-22-15-11-8-12-16-22/h7-16,19-20,23-24H,5-6,17-18H2,1-4H3,(H,29,33)(H,30,34)/t19-,20+,23-,24-/m0/s1.
What are the key properties of benzyl N-[(1S,2S)-2-methyl-1-[5-[(1S,2R)-2-methyl-1-(phenylmethoxycarbonylamino)butyl]-1,3,4-oxadiazol-2-yl]butyl]carbamate?
benzyl N-[(1S,2S)-2-methyl-1-[5-[(1S,2R)-2-methyl-1-(phenylmethoxycarbonylamino)butyl]-1,3,4-oxadiazol-2-yl]butyl]carbamate has a molecular weight of 508.62 g/mol, XLogP of 6.10, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(1S,2S)-2-methyl-1-[5-[(1S,2R)-2-methyl-1-(phenylmethoxycarbonylamino)butyl]-1,3,4-oxadiazol-2-yl]butyl]carbamate is sourced from PubChem (CID 16745925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).