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

C28H33N5O5 — CID 153493270

IUPACbenzyl N-[(1S)-2-(1H-indol-3-yl)-1-[5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]-1,3,4-oxadiazol-2-yl]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NC(C)(C)c1nnc([C@H](Cc2c[nH]c3ccccc23)NC(=O)OCc2ccccc2)o1
InChIInChI=1S/C28H33N5O5/c1-27(2,3)38-26(35)31-28(4,5)24-33-32-23(37-24)22(15-19-16-29-21-14-10-9-13-20(19)21)30-25(34)36-17-18-11-7-6-8-12-18/h6-14,16,22,29H,15,17H2,1-5H3,(H,30,34)(H,31,35)/t22-/m0/s1
InChIKeyPFESQIIDUSGPAD-QFIPXVFZSA-N
MW519.60 g/mol
LogP5.52
Rot. Bonds8

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

benzyl N-[(1S)-2-(1H-indol-3-yl)-1-[5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]-1,3,4-oxadiazol-2-yl]ethyl]carbamate (PubChem CID 153493270) has the molecular formula C28H33N5O5 and a molecular weight of 519.60 g/mol. Its IUPAC name is benzyl N-[(1S)-2-(1H-indol-3-yl)-1-[5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]-1,3,4-oxadiazol-2-yl]ethyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(1S)-2-(1H-indol-3-yl)-1-[5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]-1,3,4-oxadiazol-2-yl]ethyl]carbamate
PubChem CID153493270
Molecular FormulaC28H33N5O5
Molecular Weight519.60 g/mol
Exact Mass519.25
IUPAC Namebenzyl N-[(1S)-2-(1H-indol-3-yl)-1-[5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]-1,3,4-oxadiazol-2-yl]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NC(C)(C)c1nnc([C@H](Cc2c[nH]c3ccccc23)NC(=O)OCc2ccccc2)o1
InChIInChI=1S/C28H33N5O5/c1-27(2,3)38-26(35)31-28(4,5)24-33-32-23(37-24)22(15-19-16-29-21-14-10-9-13-20(19)21)30-25(34)36-17-18-11-7-6-8-12-18/h6-14,16,22,29H,15,17H2,1-5H3,(H,30,34)(H,31,35)/t22-/m0/s1
InChIKeyPFESQIIDUSGPAD-QFIPXVFZSA-N
XLogP5.52
TPSA131.37 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.60
LogP ≤ 55.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze benzyl N-[(1S)-2-(1H-indol-3-yl)-1-[5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]-1,3,4-oxadiazol-2-yl]ethyl]carbamate with MolForge

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Related Compounds

benzyl N-[1-[5-(2-carbamoyloxypropan-2-yl)-1,3,4-oxadiazol-2-yl]-2-(1H-indol-3-yl)ethyl]carbamate
CID 175004018
benzyl N-[3-(1H-indol-3-yl)-1-[2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]-1-oxopropan-2-yl]carbamate
CID 146564865
benzyl (2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 10318477
tert-butyl N-[(1R)-2-(1H-indol-3-yl)-1-[5-(2-methylprop-2-enylsulfanyl)-1,3,4-oxadiazol-2-yl]ethyl]carbamate
CID 6585613
tert-butyl N-[(1R)-1-(5-butylsulfanyl-1,3,4-oxadiazol-2-yl)-2-(1H-indol-3-yl)ethyl]carbamate
CID 6577498
tert-butyl N-[1-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-(1H-indol-3-yl)ethyl]carbamate
CID 4268882
benzyl N-[1-(1H-indol-3-yl)propan-2-yl]carbamate;formic acid
CID 171634662
tert-butyl N-[1-(1H-indol-3-yl)-3-phenylpropan-2-yl]carbamate
CID 153378625
benzyl (2S)-3-(1H-indol-3-yl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]propanoate
CID 141307013
benzyl (2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-4-methylpentanoate
CID 14462471
(4-phenylphenyl)methyl N-[(2S)-1-[[(2R)-1-amino-2-methyl-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate
CID 67802938
tert-butyl N-[(2S)-1-(2-benzylhydrazinyl)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate
CID 131720940

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(1S)-2-(1H-indol-3-yl)-1-[5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]-1,3,4-oxadiazol-2-yl]ethyl]carbamate?
The IUPAC name of benzyl N-[(1S)-2-(1H-indol-3-yl)-1-[5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]-1,3,4-oxadiazol-2-yl]ethyl]carbamate (CID 153493270) is benzyl N-[(1S)-2-(1H-indol-3-yl)-1-[5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]-1,3,4-oxadiazol-2-yl]ethyl]carbamate.
What is the SMILES notation for benzyl N-[(1S)-2-(1H-indol-3-yl)-1-[5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]-1,3,4-oxadiazol-2-yl]ethyl]carbamate?
The canonical SMILES for benzyl N-[(1S)-2-(1H-indol-3-yl)-1-[5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]-1,3,4-oxadiazol-2-yl]ethyl]carbamate is CC(C)(C)OC(=O)NC(C)(C)c1nnc([C@H](Cc2c[nH]c3ccccc23)NC(=O)OCc2ccccc2)o1.
What is the InChIKey of benzyl N-[(1S)-2-(1H-indol-3-yl)-1-[5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]-1,3,4-oxadiazol-2-yl]ethyl]carbamate?
The InChIKey is PFESQIIDUSGPAD-QFIPXVFZSA-N. The full InChI is InChI=1S/C28H33N5O5/c1-27(2,3)38-26(35)31-28(4,5)24-33-32-23(37-24)22(15-19-16-29-21-14-10-9-13-20(19)21)30-25(34)36-17-18-11-7-6-8-12-18/h6-14,16,22,29H,15,17H2,1-5H3,(H,30,34)(H,31,35)/t22-/m0/s1.
What are the key properties of benzyl N-[(1S)-2-(1H-indol-3-yl)-1-[5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]-1,3,4-oxadiazol-2-yl]ethyl]carbamate?
benzyl N-[(1S)-2-(1H-indol-3-yl)-1-[5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]-1,3,4-oxadiazol-2-yl]ethyl]carbamate has a molecular weight of 519.60 g/mol, XLogP of 5.52, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(1S)-2-(1H-indol-3-yl)-1-[5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]-1,3,4-oxadiazol-2-yl]ethyl]carbamate is sourced from PubChem (CID 153493270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).