tert-butyl N-[(2S)-1-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-1-oxo-3-[(1S,4S)-6-oxo-5-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]propan-2-yl]carbamate

C34H39N5O4 — CID 70932657

About tert-butyl N-[(2S)-1-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-1-oxo-3-[(1S,4S)-6-oxo-5-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]propan-2-yl]carbamate

tert-butyl N-[(2S)-1-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-1-oxo-3-[(1S,4S)-6-oxo-5-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]propan-2-yl]carbamate (PubChem CID 70932657) has the molecular formula C34H39N5O4 and a molecular weight of 581.72 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-1-oxo-3-[(1S,4S)-6-oxo-5-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]propan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2S)-1-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-1-oxo-3-[(1S,4S)-6-oxo-5-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]propan-2-yl]carbamate
• PubChem CID: 70932657
• Molecular Formula: C34H39N5O4
• Molecular Weight: 581.72 g/mol
• Exact Mass: 581.30
• IUPAC Name: tert-butyl N-[(2S)-1-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-1-oxo-3-[(1S,4S)-6-oxo-5-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]propan-2-yl]carbamate
• SMILES: CC(C)(C)OC(=O)N[C@@H](CN1C[C@@H]2C[C@H]1C(=O)N2C1c2ccccc2CCc2ccccc21)C(=O)N1[C@H](C#N)C[C@@H]2C[C@@H]21
• InChI: InChI=1S/C34H39N5O4/c1-34(2,3)43-33(42)36-27(31(40)38-23(17-35)14-22-15-28(22)38)19-37-18-24-16-29(37)32(41)39(24)30-25-10-6-4-8-20(25)12-13-21-9-5-7-11-26(21)30/h4-11,22-24,27-30H,12-16,18-19H2,1-3H3,(H,36,42)/t22-,23+,24+,27+,28+,29+/m1/s1
• InChIKey: GBTGIFXEXMXYHT-VHSKNJRQSA-N
• XLogP: 3.57
• TPSA: 105.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	581.72
LogP ≤ 5	3.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-1-oxo-3-[(1S,4S)-6-oxo-5-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]propan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[(2S)-1-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-1-oxo-3-[(1S,4S)-6-oxo-5-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]propan-2-yl]carbamate (CID 70932657) is tert-butyl N-[(2S)-1-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-1-oxo-3-[(1S,4S)-6-oxo-5-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]propan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(2S)-1-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-1-oxo-3-[(1S,4S)-6-oxo-5-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]propan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[(2S)-1-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-1-oxo-3-[(1S,4S)-6-oxo-5-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]propan-2-yl]carbamate is CC(C)(C)OC(=O)N[C@@H](CN1C[C@@H]2C[C@H]1C(=O)N2C1c2ccccc2CCc2ccccc21)C(=O)N1[C@H](C#N)C[C@@H]2C[C@@H]21.

What is the InChIKey of tert-butyl N-[(2S)-1-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-1-oxo-3-[(1S,4S)-6-oxo-5-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]propan-2-yl]carbamate?

The InChIKey is GBTGIFXEXMXYHT-VHSKNJRQSA-N. The full InChI is InChI=1S/C34H39N5O4/c1-34(2,3)43-33(42)36-27(31(40)38-23(17-35)14-22-15-28(22)38)19-37-18-24-16-29(37)32(41)39(24)30-25-10-6-4-8-20(25)12-13-21-9-5-7-11-26(21)30/h4-11,22-24,27-30H,12-16,18-19H2,1-3H3,(H,36,42)/t22-,23+,24+,27+,28+,29+/m1/s1.

What are the key properties of tert-butyl N-[(2S)-1-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-1-oxo-3-[(1S,4S)-6-oxo-5-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]propan-2-yl]carbamate?

tert-butyl N-[(2S)-1-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-1-oxo-3-[(1S,4S)-6-oxo-5-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]propan-2-yl]carbamate has a molecular weight of 581.72 g/mol, XLogP of 3.57, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2S)-1-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-1-oxo-3-[(1S,4S)-6-oxo-5-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]propan-2-yl]carbamate is sourced from PubChem (CID 70932657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).