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

C28H35N9O4 — CID 70933389

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

tert-butyl N-[1-(2-cyanopyrrolidin-1-yl)-1-oxo-3-[(4S)-6-oxo-5-[5-(2H-tetrazol-5-yl)-2,3-dihydro-1H-inden-1-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]propan-2-yl]carbamate (PubChem CID 70933389) has the molecular formula C28H35N9O4 and a molecular weight of 561.65 g/mol. Its IUPAC name is tert-butyl N-[1-(2-cyanopyrrolidin-1-yl)-1-oxo-3-[(4S)-6-oxo-5-[5-(2H-tetrazol-5-yl)-2,3-dihydro-1H-inden-1-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]propan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-(2-cyanopyrrolidin-1-yl)-1-oxo-3-[(4S)-6-oxo-5-[5-(2H-tetrazol-5-yl)-2,3-dihydro-1H-inden-1-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]propan-2-yl]carbamate
• PubChem CID: 70933389
• Molecular Formula: C28H35N9O4
• Molecular Weight: 561.65 g/mol
• Exact Mass: 561.28
• IUPAC Name: tert-butyl N-[1-(2-cyanopyrrolidin-1-yl)-1-oxo-3-[(4S)-6-oxo-5-[5-(2H-tetrazol-5-yl)-2,3-dihydro-1H-inden-1-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]propan-2-yl]carbamate
• SMILES: CC(C)(C)OC(=O)NC(CN1C[C@@H]2CC1C(=O)N2C1CCc2cc(-c3nn[nH]n3)ccc21)C(=O)N1CCCC1C#N
• InChI: InChI=1S/C28H35N9O4/c1-28(2,3)41-27(40)30-21(25(38)36-10-4-5-18(36)13-29)15-35-14-19-12-23(35)26(39)37(19)22-9-7-16-11-17(6-8-20(16)22)24-31-33-34-32-24/h6,8,11,18-19,21-23H,4-5,7,9-10,12,14-15H2,1-3H3,(H,30,40)(H,31,32,33,34)/t18?,19-,21?,22?,23?/m0/s1
• InChIKey: BEYBJOFNDACTIK-OGLBGCNXSA-N
• XLogP: 1.55
• TPSA: 160.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.65
LogP ≤ 5	1.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-(2-cyanopyrrolidin-1-yl)-1-oxo-3-[(4S)-6-oxo-5-[5-(2H-tetrazol-5-yl)-2,3-dihydro-1H-inden-1-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]propan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[1-(2-cyanopyrrolidin-1-yl)-1-oxo-3-[(4S)-6-oxo-5-[5-(2H-tetrazol-5-yl)-2,3-dihydro-1H-inden-1-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]propan-2-yl]carbamate (CID 70933389) is tert-butyl N-[1-(2-cyanopyrrolidin-1-yl)-1-oxo-3-[(4S)-6-oxo-5-[5-(2H-tetrazol-5-yl)-2,3-dihydro-1H-inden-1-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]propan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1-(2-cyanopyrrolidin-1-yl)-1-oxo-3-[(4S)-6-oxo-5-[5-(2H-tetrazol-5-yl)-2,3-dihydro-1H-inden-1-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]propan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-(2-cyanopyrrolidin-1-yl)-1-oxo-3-[(4S)-6-oxo-5-[5-(2H-tetrazol-5-yl)-2,3-dihydro-1H-inden-1-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]propan-2-yl]carbamate is CC(C)(C)OC(=O)NC(CN1C[C@@H]2CC1C(=O)N2C1CCc2cc(-c3nn[nH]n3)ccc21)C(=O)N1CCCC1C#N.

What is the InChIKey of tert-butyl N-[1-(2-cyanopyrrolidin-1-yl)-1-oxo-3-[(4S)-6-oxo-5-[5-(2H-tetrazol-5-yl)-2,3-dihydro-1H-inden-1-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]propan-2-yl]carbamate?

The InChIKey is BEYBJOFNDACTIK-OGLBGCNXSA-N. The full InChI is InChI=1S/C28H35N9O4/c1-28(2,3)41-27(40)30-21(25(38)36-10-4-5-18(36)13-29)15-35-14-19-12-23(35)26(39)37(19)22-9-7-16-11-17(6-8-20(16)22)24-31-33-34-32-24/h6,8,11,18-19,21-23H,4-5,7,9-10,12,14-15H2,1-3H3,(H,30,40)(H,31,32,33,34)/t18?,19-,21?,22?,23?/m0/s1.

What are the key properties of tert-butyl N-[1-(2-cyanopyrrolidin-1-yl)-1-oxo-3-[(4S)-6-oxo-5-[5-(2H-tetrazol-5-yl)-2,3-dihydro-1H-inden-1-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]propan-2-yl]carbamate?

tert-butyl N-[1-(2-cyanopyrrolidin-1-yl)-1-oxo-3-[(4S)-6-oxo-5-[5-(2H-tetrazol-5-yl)-2,3-dihydro-1H-inden-1-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]propan-2-yl]carbamate has a molecular weight of 561.65 g/mol, XLogP of 1.55, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-(2-cyanopyrrolidin-1-yl)-1-oxo-3-[(4S)-6-oxo-5-[5-(2H-tetrazol-5-yl)-2,3-dihydro-1H-inden-1-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]propan-2-yl]carbamate is sourced from PubChem (CID 70933389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).