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

C29H40N6O5 — CID 143319808

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

tert-butyl N-[(2S)-1-(2-cyanopyrrolidin-1-yl)-3-[(4S)-5-[1-[3-(dimethylcarbamoyl)phenyl]ethyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-oxopropan-2-yl]carbamate (PubChem CID 143319808) has the molecular formula C29H40N6O5 and a molecular weight of 552.68 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-(2-cyanopyrrolidin-1-yl)-3-[(4S)-5-[1-[3-(dimethylcarbamoyl)phenyl]ethyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-oxopropan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2S)-1-(2-cyanopyrrolidin-1-yl)-3-[(4S)-5-[1-[3-(dimethylcarbamoyl)phenyl]ethyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-oxopropan-2-yl]carbamate
• PubChem CID: 143319808
• Molecular Formula: C29H40N6O5
• Molecular Weight: 552.68 g/mol
• Exact Mass: 552.31
• IUPAC Name: tert-butyl N-[(2S)-1-(2-cyanopyrrolidin-1-yl)-3-[(4S)-5-[1-[3-(dimethylcarbamoyl)phenyl]ethyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-oxopropan-2-yl]carbamate
• SMILES: CC(c1cccc(C(=O)N(C)C)c1)N1C(=O)C2C[C@H]1CN2C[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCCC1C#N
• InChI: InChI=1S/C29H40N6O5/c1-18(19-9-7-10-20(13-19)25(36)32(5)6)35-22-14-24(27(35)38)33(16-22)17-23(31-28(39)40-29(2,3)4)26(37)34-12-8-11-21(34)15-30/h7,9-10,13,18,21-24H,8,11-12,14,16-17H2,1-6H3,(H,31,39)/t18?,21?,22-,23-,24?/m0/s1
• InChIKey: PBFXPZJDSDKHCT-YDGOFBRLSA-N
• XLogP: 2.14
• TPSA: 126.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.68
LogP ≤ 5	2.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-(2-cyanopyrrolidin-1-yl)-3-[(4S)-5-[1-[3-(dimethylcarbamoyl)phenyl]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-(2-cyanopyrrolidin-1-yl)-3-[(4S)-5-[1-[3-(dimethylcarbamoyl)phenyl]ethyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-oxopropan-2-yl]carbamate (CID 143319808) is tert-butyl N-[(2S)-1-(2-cyanopyrrolidin-1-yl)-3-[(4S)-5-[1-[3-(dimethylcarbamoyl)phenyl]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-(2-cyanopyrrolidin-1-yl)-3-[(4S)-5-[1-[3-(dimethylcarbamoyl)phenyl]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-(2-cyanopyrrolidin-1-yl)-3-[(4S)-5-[1-[3-(dimethylcarbamoyl)phenyl]ethyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-oxopropan-2-yl]carbamate is CC(c1cccc(C(=O)N(C)C)c1)N1C(=O)C2C[C@H]1CN2C[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCCC1C#N.

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

The InChIKey is PBFXPZJDSDKHCT-YDGOFBRLSA-N. The full InChI is InChI=1S/C29H40N6O5/c1-18(19-9-7-10-20(13-19)25(36)32(5)6)35-22-14-24(27(35)38)33(16-22)17-23(31-28(39)40-29(2,3)4)26(37)34-12-8-11-21(34)15-30/h7,9-10,13,18,21-24H,8,11-12,14,16-17H2,1-6H3,(H,31,39)/t18?,21?,22-,23-,24?/m0/s1.

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

tert-butyl N-[(2S)-1-(2-cyanopyrrolidin-1-yl)-3-[(4S)-5-[1-[3-(dimethylcarbamoyl)phenyl]ethyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-oxopropan-2-yl]carbamate has a molecular weight of 552.68 g/mol, XLogP of 2.14, 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)-1-(2-cyanopyrrolidin-1-yl)-3-[(4S)-5-[1-[3-(dimethylcarbamoyl)phenyl]ethyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 143319808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).