tert-butyl N-[(2S)-2-[5-[3-(2-cyano-3-fluorophenyl)-5-[(2R)-2-prop-1-ynylpyrrolidine-1-carbonyl]phenyl]-1,3,4-oxadiazol-2-yl]-1-phenylpropan-2-yl]carbamate

C37H36FN5O4 — CID 58990123

IUPACtert-butyl N-[(2S)-2-[5-[3-(2-cyano-3-fluorophenyl)-5-[(2R)-2-prop-1-ynylpyrrolidine-1-carbonyl]phenyl]-1,3,4-oxadiazol-2-yl]-1-phenylpropan-2-yl]carbamate
SMILESCC#C[C@H]1CCCN1C(=O)c1cc(-c2nnc([C@](C)(Cc3ccccc3)NC(=O)OC(C)(C)C)o2)cc(-c2cccc(F)c2C#N)c1
InChIInChI=1S/C37H36FN5O4/c1-6-12-28-15-11-18-43(28)33(44)27-20-25(29-16-10-17-31(38)30(29)23-39)19-26(21-27)32-41-42-34(46-32)37(5,22-24-13-8-7-9-14-24)40-35(45)47-36(2,3)4/h7-10,13-14,16-17,19-21,28H,11,15,18,22H2,1-5H3,(H,40,45)/t28-,37-/m0/s1
InChIKeyCMLQSVRDADMNFE-AIJWEMPKSA-N
MW633.72 g/mol
LogP7.02
Rot. Bonds7

About tert-butyl N-[(2S)-2-[5-[3-(2-cyano-3-fluorophenyl)-5-[(2R)-2-prop-1-ynylpyrrolidine-1-carbonyl]phenyl]-1,3,4-oxadiazol-2-yl]-1-phenylpropan-2-yl]carbamate

tert-butyl N-[(2S)-2-[5-[3-(2-cyano-3-fluorophenyl)-5-[(2R)-2-prop-1-ynylpyrrolidine-1-carbonyl]phenyl]-1,3,4-oxadiazol-2-yl]-1-phenylpropan-2-yl]carbamate (PubChem CID 58990123) has the molecular formula C37H36FN5O4 and a molecular weight of 633.72 g/mol. Its IUPAC name is tert-butyl N-[(2S)-2-[5-[3-(2-cyano-3-fluorophenyl)-5-[(2R)-2-prop-1-ynylpyrrolidine-1-carbonyl]phenyl]-1,3,4-oxadiazol-2-yl]-1-phenylpropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-2-[5-[3-(2-cyano-3-fluorophenyl)-5-[(2R)-2-prop-1-ynylpyrrolidine-1-carbonyl]phenyl]-1,3,4-oxadiazol-2-yl]-1-phenylpropan-2-yl]carbamate
PubChem CID58990123
Molecular FormulaC37H36FN5O4
Molecular Weight633.72 g/mol
Exact Mass633.28
IUPAC Nametert-butyl N-[(2S)-2-[5-[3-(2-cyano-3-fluorophenyl)-5-[(2R)-2-prop-1-ynylpyrrolidine-1-carbonyl]phenyl]-1,3,4-oxadiazol-2-yl]-1-phenylpropan-2-yl]carbamate
SMILESCC#C[C@H]1CCCN1C(=O)c1cc(-c2nnc([C@](C)(Cc3ccccc3)NC(=O)OC(C)(C)C)o2)cc(-c2cccc(F)c2C#N)c1
InChIInChI=1S/C37H36FN5O4/c1-6-12-28-15-11-18-43(28)33(44)27-20-25(29-16-10-17-31(38)30(29)23-39)19-26(21-27)32-41-42-34(46-32)37(5,22-24-13-8-7-9-14-24)40-35(45)47-36(2,3)4/h7-10,13-14,16-17,19-21,28H,11,15,18,22H2,1-5H3,(H,40,45)/t28-,37-/m0/s1
InChIKeyCMLQSVRDADMNFE-AIJWEMPKSA-N
XLogP7.02
TPSA121.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.72
LogP ≤ 57.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-2-[5-[3-(2-cyano-3-fluorophenyl)-5-[(2R)-2-prop-1-ynylpyrrolidine-1-carbonyl]phenyl]-1,3,4-oxadiazol-2-yl]-1-phenylpropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-2-[5-[3-(2-cyano-3-fluorophenyl)-5-[(2R)-2-prop-1-ynylpyrrolidine-1-carbonyl]phenyl]-1,3,4-oxadiazol-2-yl]-1-phenylpropan-2-yl]carbamate (CID 58990123) is tert-butyl N-[(2S)-2-[5-[3-(2-cyano-3-fluorophenyl)-5-[(2R)-2-prop-1-ynylpyrrolidine-1-carbonyl]phenyl]-1,3,4-oxadiazol-2-yl]-1-phenylpropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-2-[5-[3-(2-cyano-3-fluorophenyl)-5-[(2R)-2-prop-1-ynylpyrrolidine-1-carbonyl]phenyl]-1,3,4-oxadiazol-2-yl]-1-phenylpropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-2-[5-[3-(2-cyano-3-fluorophenyl)-5-[(2R)-2-prop-1-ynylpyrrolidine-1-carbonyl]phenyl]-1,3,4-oxadiazol-2-yl]-1-phenylpropan-2-yl]carbamate is CC#C[C@H]1CCCN1C(=O)c1cc(-c2nnc([C@](C)(Cc3ccccc3)NC(=O)OC(C)(C)C)o2)cc(-c2cccc(F)c2C#N)c1.
What is the InChIKey of tert-butyl N-[(2S)-2-[5-[3-(2-cyano-3-fluorophenyl)-5-[(2R)-2-prop-1-ynylpyrrolidine-1-carbonyl]phenyl]-1,3,4-oxadiazol-2-yl]-1-phenylpropan-2-yl]carbamate?
The InChIKey is CMLQSVRDADMNFE-AIJWEMPKSA-N. The full InChI is InChI=1S/C37H36FN5O4/c1-6-12-28-15-11-18-43(28)33(44)27-20-25(29-16-10-17-31(38)30(29)23-39)19-26(21-27)32-41-42-34(46-32)37(5,22-24-13-8-7-9-14-24)40-35(45)47-36(2,3)4/h7-10,13-14,16-17,19-21,28H,11,15,18,22H2,1-5H3,(H,40,45)/t28-,37-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-2-[5-[3-(2-cyano-3-fluorophenyl)-5-[(2R)-2-prop-1-ynylpyrrolidine-1-carbonyl]phenyl]-1,3,4-oxadiazol-2-yl]-1-phenylpropan-2-yl]carbamate?
tert-butyl N-[(2S)-2-[5-[3-(2-cyano-3-fluorophenyl)-5-[(2R)-2-prop-1-ynylpyrrolidine-1-carbonyl]phenyl]-1,3,4-oxadiazol-2-yl]-1-phenylpropan-2-yl]carbamate has a molecular weight of 633.72 g/mol, XLogP of 7.02, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-2-[5-[3-(2-cyano-3-fluorophenyl)-5-[(2R)-2-prop-1-ynylpyrrolidine-1-carbonyl]phenyl]-1,3,4-oxadiazol-2-yl]-1-phenylpropan-2-yl]carbamate is sourced from PubChem (CID 58990123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).