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

C29H38N6O5 — CID 70932409

About tert-butyl N-[(2S)-1-[(2S)-2-cyanopyrrolidin-1-yl]-3-[(1S,4S)-5-[(1S)-5-(methylcarbamoyl)-2,3-dihydro-1H-inden-1-yl]-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,4S)-5-[(1S)-5-(methylcarbamoyl)-2,3-dihydro-1H-inden-1-yl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-oxopropan-2-yl]carbamate (PubChem CID 70932409) has the molecular formula C29H38N6O5 and a molecular weight of 550.66 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[(2S)-2-cyanopyrrolidin-1-yl]-3-[(1S,4S)-5-[(1S)-5-(methylcarbamoyl)-2,3-dihydro-1H-inden-1-yl]-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-[(2S)-2-cyanopyrrolidin-1-yl]-3-[(1S,4S)-5-[(1S)-5-(methylcarbamoyl)-2,3-dihydro-1H-inden-1-yl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-oxopropan-2-yl]carbamate
• PubChem CID: 70932409
• Molecular Formula: C29H38N6O5
• Molecular Weight: 550.66 g/mol
• Exact Mass: 550.29
• IUPAC Name: tert-butyl N-[(2S)-1-[(2S)-2-cyanopyrrolidin-1-yl]-3-[(1S,4S)-5-[(1S)-5-(methylcarbamoyl)-2,3-dihydro-1H-inden-1-yl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-oxopropan-2-yl]carbamate
• SMILES: CNC(=O)c1ccc2c(c1)CC[C@@H]2N1C(=O)[C@@H]2C[C@H]1CN2C[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC[C@H]1C#N
• InChI: InChI=1S/C29H38N6O5/c1-29(2,3)40-28(39)32-22(26(37)34-11-5-6-19(34)14-30)16-33-15-20-13-24(33)27(38)35(20)23-10-8-17-12-18(25(36)31-4)7-9-21(17)23/h7,9,12,19-20,22-24H,5-6,8,10-11,13,15-16H2,1-4H3,(H,31,36)(H,32,39)/t19-,20-,22-,23-,24-/m0/s1
• InChIKey: BKQWEYNMTIDPBM-HPGPFUFHSA-N
• XLogP: 1.73
• TPSA: 135.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.66
LogP ≤ 5	1.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[(2S)-2-cyanopyrrolidin-1-yl]-3-[(1S,4S)-5-[(1S)-5-(methylcarbamoyl)-2,3-dihydro-1H-inden-1-yl]-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,4S)-5-[(1S)-5-(methylcarbamoyl)-2,3-dihydro-1H-inden-1-yl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-oxopropan-2-yl]carbamate (CID 70932409) is tert-butyl N-[(2S)-1-[(2S)-2-cyanopyrrolidin-1-yl]-3-[(1S,4S)-5-[(1S)-5-(methylcarbamoyl)-2,3-dihydro-1H-inden-1-yl]-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,4S)-5-[(1S)-5-(methylcarbamoyl)-2,3-dihydro-1H-inden-1-yl]-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,4S)-5-[(1S)-5-(methylcarbamoyl)-2,3-dihydro-1H-inden-1-yl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-oxopropan-2-yl]carbamate is CNC(=O)c1ccc2c(c1)CC[C@@H]2N1C(=O)[C@@H]2C[C@H]1CN2C[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,4S)-5-[(1S)-5-(methylcarbamoyl)-2,3-dihydro-1H-inden-1-yl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-oxopropan-2-yl]carbamate?

The InChIKey is BKQWEYNMTIDPBM-HPGPFUFHSA-N. The full InChI is InChI=1S/C29H38N6O5/c1-29(2,3)40-28(39)32-22(26(37)34-11-5-6-19(34)14-30)16-33-15-20-13-24(33)27(38)35(20)23-10-8-17-12-18(25(36)31-4)7-9-21(17)23/h7,9,12,19-20,22-24H,5-6,8,10-11,13,15-16H2,1-4H3,(H,31,36)(H,32,39)/t19-,20-,22-,23-,24-/m0/s1.

What are the key properties of tert-butyl N-[(2S)-1-[(2S)-2-cyanopyrrolidin-1-yl]-3-[(1S,4S)-5-[(1S)-5-(methylcarbamoyl)-2,3-dihydro-1H-inden-1-yl]-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,4S)-5-[(1S)-5-(methylcarbamoyl)-2,3-dihydro-1H-inden-1-yl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-oxopropan-2-yl]carbamate has a molecular weight of 550.66 g/mol, XLogP of 1.73, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2S)-1-[(2S)-2-cyanopyrrolidin-1-yl]-3-[(1S,4S)-5-[(1S)-5-(methylcarbamoyl)-2,3-dihydro-1H-inden-1-yl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 70932409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).