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

C27H36N6O4 — CID 143318974

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

tert-butyl N-[(2S)-3-[(1S)-5-[(1S)-1-(4-cyanophenyl)ethyl]-6-hydroxy-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-(2-cyanopyrrolidin-1-yl)-1-oxopropan-2-yl]carbamate (PubChem CID 143318974) has the molecular formula C27H36N6O4 and a molecular weight of 508.62 g/mol. Its IUPAC name is tert-butyl N-[(2S)-3-[(1S)-5-[(1S)-1-(4-cyanophenyl)ethyl]-6-hydroxy-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-[(2S)-3-[(1S)-5-[(1S)-1-(4-cyanophenyl)ethyl]-6-hydroxy-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-(2-cyanopyrrolidin-1-yl)-1-oxopropan-2-yl]carbamate
• PubChem CID: 143318974
• Molecular Formula: C27H36N6O4
• Molecular Weight: 508.62 g/mol
• Exact Mass: 508.28
• IUPAC Name: tert-butyl N-[(2S)-3-[(1S)-5-[(1S)-1-(4-cyanophenyl)ethyl]-6-hydroxy-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)N1C2C[C@@H](C1O)N(C[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCCC1C#N)C2
• InChI: InChI=1S/C27H36N6O4/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/h7-10,17,20-23,25,35H,5-6,11-12,15-16H2,1-4H3,(H,30,36)/t17-,20?,21?,22-,23-,25?/m0/s1
• InChIKey: HTXPKIFITREBRF-HCDHZELRSA-N
• XLogP: 2.10
• TPSA: 132.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.62
LogP ≤ 5	2.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-3-[(1S)-5-[(1S)-1-(4-cyanophenyl)ethyl]-6-hydroxy-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-[(2S)-3-[(1S)-5-[(1S)-1-(4-cyanophenyl)ethyl]-6-hydroxy-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-(2-cyanopyrrolidin-1-yl)-1-oxopropan-2-yl]carbamate (CID 143318974) is tert-butyl N-[(2S)-3-[(1S)-5-[(1S)-1-(4-cyanophenyl)ethyl]-6-hydroxy-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-[(2S)-3-[(1S)-5-[(1S)-1-(4-cyanophenyl)ethyl]-6-hydroxy-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-[(2S)-3-[(1S)-5-[(1S)-1-(4-cyanophenyl)ethyl]-6-hydroxy-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)N1C2C[C@@H](C1O)N(C[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCCC1C#N)C2.

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

The InChIKey is HTXPKIFITREBRF-HCDHZELRSA-N. The full InChI is InChI=1S/C27H36N6O4/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/h7-10,17,20-23,25,35H,5-6,11-12,15-16H2,1-4H3,(H,30,36)/t17-,20?,21?,22-,23-,25?/m0/s1.

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

tert-butyl N-[(2S)-3-[(1S)-5-[(1S)-1-(4-cyanophenyl)ethyl]-6-hydroxy-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-(2-cyanopyrrolidin-1-yl)-1-oxopropan-2-yl]carbamate has a molecular weight of 508.62 g/mol, XLogP of 2.10, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2S)-3-[(1S)-5-[(1S)-1-(4-cyanophenyl)ethyl]-6-hydroxy-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-(2-cyanopyrrolidin-1-yl)-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 143318974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).