tert-butyl N-[3-[(4S)-5-[(1S)-1-(4-cyanophenyl)ethyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-(2-cyanopyrrolidin-1-yl)-1-oxopropan-2-yl]carbamate

C27H34N6O4 — CID 70647078

About tert-butyl N-[3-[(4S)-5-[(1S)-1-(4-cyanophenyl)ethyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-(2-cyanopyrrolidin-1-yl)-1-oxopropan-2-yl]carbamate

tert-butyl N-[3-[(4S)-5-[(1S)-1-(4-cyanophenyl)ethyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-(2-cyanopyrrolidin-1-yl)-1-oxopropan-2-yl]carbamate (PubChem CID 70647078) has the molecular formula C27H34N6O4 and a molecular weight of 506.61 g/mol. Its IUPAC name is tert-butyl N-[3-[(4S)-5-[(1S)-1-(4-cyanophenyl)ethyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-(2-cyanopyrrolidin-1-yl)-1-oxopropan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[3-[(4S)-5-[(1S)-1-(4-cyanophenyl)ethyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-(2-cyanopyrrolidin-1-yl)-1-oxopropan-2-yl]carbamate
• PubChem CID: 70647078
• Molecular Formula: C27H34N6O4
• Molecular Weight: 506.61 g/mol
• Exact Mass: 506.26
• IUPAC Name: tert-butyl N-[3-[(4S)-5-[(1S)-1-(4-cyanophenyl)ethyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-(2-cyanopyrrolidin-1-yl)-1-oxopropan-2-yl]carbamate
• SMILES: C[C@@H](c1ccc(C#N)cc1)N1C(=O)C2C[C@H]1CN2CC(NC(=O)OC(C)(C)C)C(=O)N1CCCC1C#N
• InChI: InChI=1S/C27H34N6O4/c1-17(19-9-7-18(13-28)8-10-19)33-21-12-23(25(33)35)31(15-21)16-22(30-26(36)37-27(2,3)4)24(34)32-11-5-6-20(32)14-29/h7-10,17,20-23H,5-6,11-12,15-16H2,1-4H3,(H,30,36)/t17-,20?,21-,22?,23?/m0/s1
• InChIKey: OOPUDRCVQMGTRP-NDDQQEFESA-N
• XLogP: 2.31
• TPSA: 129.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.61
LogP ≤ 5	2.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[(4S)-5-[(1S)-1-(4-cyanophenyl)ethyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-(2-cyanopyrrolidin-1-yl)-1-oxopropan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[3-[(4S)-5-[(1S)-1-(4-cyanophenyl)ethyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-(2-cyanopyrrolidin-1-yl)-1-oxopropan-2-yl]carbamate (CID 70647078) is tert-butyl N-[3-[(4S)-5-[(1S)-1-(4-cyanophenyl)ethyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-(2-cyanopyrrolidin-1-yl)-1-oxopropan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[3-[(4S)-5-[(1S)-1-(4-cyanophenyl)ethyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-(2-cyanopyrrolidin-1-yl)-1-oxopropan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[3-[(4S)-5-[(1S)-1-(4-cyanophenyl)ethyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-(2-cyanopyrrolidin-1-yl)-1-oxopropan-2-yl]carbamate is C[C@@H](c1ccc(C#N)cc1)N1C(=O)C2C[C@H]1CN2CC(NC(=O)OC(C)(C)C)C(=O)N1CCCC1C#N.

What is the InChIKey of tert-butyl N-[3-[(4S)-5-[(1S)-1-(4-cyanophenyl)ethyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-(2-cyanopyrrolidin-1-yl)-1-oxopropan-2-yl]carbamate?

The InChIKey is OOPUDRCVQMGTRP-NDDQQEFESA-N. The full InChI is InChI=1S/C27H34N6O4/c1-17(19-9-7-18(13-28)8-10-19)33-21-12-23(25(33)35)31(15-21)16-22(30-26(36)37-27(2,3)4)24(34)32-11-5-6-20(32)14-29/h7-10,17,20-23H,5-6,11-12,15-16H2,1-4H3,(H,30,36)/t17-,20?,21-,22?,23?/m0/s1.

What are the key properties of tert-butyl N-[3-[(4S)-5-[(1S)-1-(4-cyanophenyl)ethyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-(2-cyanopyrrolidin-1-yl)-1-oxopropan-2-yl]carbamate?

tert-butyl N-[3-[(4S)-5-[(1S)-1-(4-cyanophenyl)ethyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-(2-cyanopyrrolidin-1-yl)-1-oxopropan-2-yl]carbamate has a molecular weight of 506.61 g/mol, XLogP of 2.31, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[3-[(4S)-5-[(1S)-1-(4-cyanophenyl)ethyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-(2-cyanopyrrolidin-1-yl)-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 70647078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).