tert-butyl N-[(2S)-1-[(2S)-2-cyanopyrrolidin-1-yl]-3-[(1S)-5-[(1R)-1-(2-fluorophenyl)ethyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-oxopropan-2-yl]carbamate

C26H34FN5O4 — CID 70932294

IUPACtert-butyl N-[(2S)-1-[(2S)-2-cyanopyrrolidin-1-yl]-3-[(1S)-5-[(1R)-1-(2-fluorophenyl)ethyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-oxopropan-2-yl]carbamate
SMILESC[C@H](c1ccccc1F)N1C(=O)[C@@H]2CC1CN2C[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC[C@H]1C#N
InChIInChI=1S/C26H34FN5O4/c1-16(19-9-5-6-10-20(19)27)32-18-12-22(24(32)34)30(14-18)15-21(29-25(35)36-26(2,3)4)23(33)31-11-7-8-17(31)13-28/h5-6,9-10,16-18,21-22H,7-8,11-12,14-15H2,1-4H3,(H,29,35)/t16-,17+,18?,21+,22+/m1/s1
InChIKeyGSUNCJAYVJXXGV-RQDLXRADSA-N
MW499.59 g/mol
LogP2.58
Rot. Bonds6

About tert-butyl N-[(2S)-1-[(2S)-2-cyanopyrrolidin-1-yl]-3-[(1S)-5-[(1R)-1-(2-fluorophenyl)ethyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-oxopropan-2-yl]carbamate

tert-butyl N-[(2S)-1-[(2S)-2-cyanopyrrolidin-1-yl]-3-[(1S)-5-[(1R)-1-(2-fluorophenyl)ethyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-oxopropan-2-yl]carbamate (PubChem CID 70932294) has the molecular formula C26H34FN5O4 and a molecular weight of 499.59 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[(2S)-2-cyanopyrrolidin-1-yl]-3-[(1S)-5-[(1R)-1-(2-fluorophenyl)ethyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-[(2S)-2-cyanopyrrolidin-1-yl]-3-[(1S)-5-[(1R)-1-(2-fluorophenyl)ethyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-oxopropan-2-yl]carbamate
PubChem CID70932294
Molecular FormulaC26H34FN5O4
Molecular Weight499.59 g/mol
Exact Mass499.26
IUPAC Nametert-butyl N-[(2S)-1-[(2S)-2-cyanopyrrolidin-1-yl]-3-[(1S)-5-[(1R)-1-(2-fluorophenyl)ethyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-oxopropan-2-yl]carbamate
SMILESC[C@H](c1ccccc1F)N1C(=O)[C@@H]2CC1CN2C[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC[C@H]1C#N
InChIInChI=1S/C26H34FN5O4/c1-16(19-9-5-6-10-20(19)27)32-18-12-22(24(32)34)30(14-18)15-21(29-25(35)36-26(2,3)4)23(33)31-11-7-8-17(31)13-28/h5-6,9-10,16-18,21-22H,7-8,11-12,14-15H2,1-4H3,(H,29,35)/t16-,17+,18?,21+,22+/m1/s1
InChIKeyGSUNCJAYVJXXGV-RQDLXRADSA-N
XLogP2.58
TPSA105.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.59
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[(2S)-2-cyanopyrrolidin-1-yl]-3-[(1S)-5-[(1R)-1-(2-fluorophenyl)ethyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-oxopropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-[(2S)-2-cyanopyrrolidin-1-yl]-3-[(1S)-5-[(1R)-1-(2-fluorophenyl)ethyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-oxopropan-2-yl]carbamate (CID 70932294) is tert-butyl N-[(2S)-1-[(2S)-2-cyanopyrrolidin-1-yl]-3-[(1S)-5-[(1R)-1-(2-fluorophenyl)ethyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-[(2S)-2-cyanopyrrolidin-1-yl]-3-[(1S)-5-[(1R)-1-(2-fluorophenyl)ethyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-oxopropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-[(2S)-2-cyanopyrrolidin-1-yl]-3-[(1S)-5-[(1R)-1-(2-fluorophenyl)ethyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-oxopropan-2-yl]carbamate is C[C@H](c1ccccc1F)N1C(=O)[C@@H]2CC1CN2C[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC[C@H]1C#N.
What is the InChIKey of tert-butyl N-[(2S)-1-[(2S)-2-cyanopyrrolidin-1-yl]-3-[(1S)-5-[(1R)-1-(2-fluorophenyl)ethyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-oxopropan-2-yl]carbamate?
The InChIKey is GSUNCJAYVJXXGV-RQDLXRADSA-N. The full InChI is InChI=1S/C26H34FN5O4/c1-16(19-9-5-6-10-20(19)27)32-18-12-22(24(32)34)30(14-18)15-21(29-25(35)36-26(2,3)4)23(33)31-11-7-8-17(31)13-28/h5-6,9-10,16-18,21-22H,7-8,11-12,14-15H2,1-4H3,(H,29,35)/t16-,17+,18?,21+,22+/m1/s1.
What are the key properties of tert-butyl N-[(2S)-1-[(2S)-2-cyanopyrrolidin-1-yl]-3-[(1S)-5-[(1R)-1-(2-fluorophenyl)ethyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-oxopropan-2-yl]carbamate?
tert-butyl N-[(2S)-1-[(2S)-2-cyanopyrrolidin-1-yl]-3-[(1S)-5-[(1R)-1-(2-fluorophenyl)ethyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-oxopropan-2-yl]carbamate has a molecular weight of 499.59 g/mol, XLogP of 2.58, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-[(2S)-2-cyanopyrrolidin-1-yl]-3-[(1S)-5-[(1R)-1-(2-fluorophenyl)ethyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 70932294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).