benzyl N-[(1S)-1-[5-[(S)-(9H-fluoren-9-ylmethoxycarbonylamino)-phenylmethyl]-1,2,4-oxadiazol-3-yl]-2-phenylethyl]carbamate

C40H34N4O5 — CID 102408978

IUPACbenzyl N-[(1S)-1-[5-[(S)-(9H-fluoren-9-ylmethoxycarbonylamino)-phenylmethyl]-1,2,4-oxadiazol-3-yl]-2-phenylethyl]carbamate
SMILESO=C(N[C@@H](c1ccccc1)c1nc([C@H](Cc2ccccc2)NC(=O)OCc2ccccc2)no1)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C40H34N4O5/c45-39(47-25-28-16-6-2-7-17-28)41-35(24-27-14-4-1-5-15-27)37-43-38(49-44-37)36(29-18-8-3-9-19-29)42-40(46)48-26-34-32-22-12-10-20-30(32)31-21-11-13-23-33(31)34/h1-23,34-36H,24-26H2,(H,41,45)(H,42,46)/t35-,36-/m0/s1
InChIKeyOPIQFGPUPHOEEE-ZPGRZCPFSA-N
MW650.74 g/mol
LogP7.91
Rot. Bonds11

About benzyl N-[(1S)-1-[5-[(S)-(9H-fluoren-9-ylmethoxycarbonylamino)-phenylmethyl]-1,2,4-oxadiazol-3-yl]-2-phenylethyl]carbamate

benzyl N-[(1S)-1-[5-[(S)-(9H-fluoren-9-ylmethoxycarbonylamino)-phenylmethyl]-1,2,4-oxadiazol-3-yl]-2-phenylethyl]carbamate (PubChem CID 102408978) has the molecular formula C40H34N4O5 and a molecular weight of 650.74 g/mol. Its IUPAC name is benzyl N-[(1S)-1-[5-[(S)-(9H-fluoren-9-ylmethoxycarbonylamino)-phenylmethyl]-1,2,4-oxadiazol-3-yl]-2-phenylethyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(1S)-1-[5-[(S)-(9H-fluoren-9-ylmethoxycarbonylamino)-phenylmethyl]-1,2,4-oxadiazol-3-yl]-2-phenylethyl]carbamate
PubChem CID102408978
Molecular FormulaC40H34N4O5
Molecular Weight650.74 g/mol
Exact Mass650.25
IUPAC Namebenzyl N-[(1S)-1-[5-[(S)-(9H-fluoren-9-ylmethoxycarbonylamino)-phenylmethyl]-1,2,4-oxadiazol-3-yl]-2-phenylethyl]carbamate
SMILESO=C(N[C@@H](c1ccccc1)c1nc([C@H](Cc2ccccc2)NC(=O)OCc2ccccc2)no1)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C40H34N4O5/c45-39(47-25-28-16-6-2-7-17-28)41-35(24-27-14-4-1-5-15-27)37-43-38(49-44-37)36(29-18-8-3-9-19-29)42-40(46)48-26-34-32-22-12-10-20-30(32)31-21-11-13-23-33(31)34/h1-23,34-36H,24-26H2,(H,41,45)(H,42,46)/t35-,36-/m0/s1
InChIKeyOPIQFGPUPHOEEE-ZPGRZCPFSA-N
XLogP7.91
TPSA115.58 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.74
LogP ≤ 57.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

9H-fluoren-9-ylmethyl N-[(1S)-1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]carbamate
CID 134259383
4-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(phenylmethoxycarbonylamino)butanoic acid
CID 3337413
(3S)-3-[3-(2-amino-2-oxoethyl)-1,2,4-oxadiazol-5-yl]-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 11102157
benzyl N-[(R)-1,2,4-oxadiazol-5-yl(phenyl)methyl]carbamate
CID 173232120
9H-fluoren-9-ylmethyl N-[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]carbamate
CID 2451967
tert-butyl N-[(1S)-1-[3-[(1S)-1-(9H-fluoren-9-ylmethoxycarbonylamino)-2-phenylethyl]-1,2-oxazol-5-yl]ethyl]carbamate
CID 139228477
(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-phenylmethoxyphenyl)propanoic acid
CID 7158569
methane;(4-methoxyphenyl)methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoate
CID 51341624
(2S)-2-deuterio-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoic acid
CID 24773494
methyl (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoate
CID 59063219
amino (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoate
CID 174627656
benzyl (4S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-4-(2H-tetrazol-5-yl)butanoate
CID 23642671

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(1S)-1-[5-[(S)-(9H-fluoren-9-ylmethoxycarbonylamino)-phenylmethyl]-1,2,4-oxadiazol-3-yl]-2-phenylethyl]carbamate?
The IUPAC name of benzyl N-[(1S)-1-[5-[(S)-(9H-fluoren-9-ylmethoxycarbonylamino)-phenylmethyl]-1,2,4-oxadiazol-3-yl]-2-phenylethyl]carbamate (CID 102408978) is benzyl N-[(1S)-1-[5-[(S)-(9H-fluoren-9-ylmethoxycarbonylamino)-phenylmethyl]-1,2,4-oxadiazol-3-yl]-2-phenylethyl]carbamate.
What is the SMILES notation for benzyl N-[(1S)-1-[5-[(S)-(9H-fluoren-9-ylmethoxycarbonylamino)-phenylmethyl]-1,2,4-oxadiazol-3-yl]-2-phenylethyl]carbamate?
The canonical SMILES for benzyl N-[(1S)-1-[5-[(S)-(9H-fluoren-9-ylmethoxycarbonylamino)-phenylmethyl]-1,2,4-oxadiazol-3-yl]-2-phenylethyl]carbamate is O=C(N[C@@H](c1ccccc1)c1nc([C@H](Cc2ccccc2)NC(=O)OCc2ccccc2)no1)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of benzyl N-[(1S)-1-[5-[(S)-(9H-fluoren-9-ylmethoxycarbonylamino)-phenylmethyl]-1,2,4-oxadiazol-3-yl]-2-phenylethyl]carbamate?
The InChIKey is OPIQFGPUPHOEEE-ZPGRZCPFSA-N. The full InChI is InChI=1S/C40H34N4O5/c45-39(47-25-28-16-6-2-7-17-28)41-35(24-27-14-4-1-5-15-27)37-43-38(49-44-37)36(29-18-8-3-9-19-29)42-40(46)48-26-34-32-22-12-10-20-30(32)31-21-11-13-23-33(31)34/h1-23,34-36H,24-26H2,(H,41,45)(H,42,46)/t35-,36-/m0/s1.
What are the key properties of benzyl N-[(1S)-1-[5-[(S)-(9H-fluoren-9-ylmethoxycarbonylamino)-phenylmethyl]-1,2,4-oxadiazol-3-yl]-2-phenylethyl]carbamate?
benzyl N-[(1S)-1-[5-[(S)-(9H-fluoren-9-ylmethoxycarbonylamino)-phenylmethyl]-1,2,4-oxadiazol-3-yl]-2-phenylethyl]carbamate has a molecular weight of 650.74 g/mol, XLogP of 7.91, 11 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-[(S)-(9H-fluoren-9-ylmethoxycarbonylamino)-phenylmethyl]-1,2,4-oxadiazol-3-yl]-2-phenylethyl]carbamate is sourced from PubChem (CID 102408978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).