tert-butyl N-[(1R,5S)-3-[2-[(7S)-2'-amino-3'-cyanospiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3-yl]-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]carbamate

C36H46N8O4S — CID 168850453

About tert-butyl N-[(1R,5S)-3-[2-[(7S)-2'-amino-3'-cyanospiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3-yl]-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]carbamate

tert-butyl N-[(1R,5S)-3-[2-[(7S)-2'-amino-3'-cyanospiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3-yl]-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]carbamate (PubChem CID 168850453) has the molecular formula C36H46N8O4S and a molecular weight of 686.88 g/mol. Its IUPAC name is tert-butyl N-[(1R,5S)-3-[2-[(7S)-2'-amino-3'-cyanospiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3-yl]-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(1R,5S)-3-[2-[(7S)-2'-amino-3'-cyanospiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3-yl]-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]carbamate
• PubChem CID: 168850453
• Molecular Formula: C36H46N8O4S
• Molecular Weight: 686.88 g/mol
• Exact Mass: 686.34
• IUPAC Name: tert-butyl N-[(1R,5S)-3-[2-[(7S)-2'-amino-3'-cyanospiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3-yl]-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]carbamate
• SMILES: C[C@H](Oc1cc(N2C[C@@H]3C(NC(=O)OC(C)(C)C)[C@@H]3C2)nc(-c2noc3c2CCC[C@@]32CCCc3sc(N)c(C#N)c32)n1)[C@@H]1CCCN1C
• InChI: InChI=1S/C36H46N8O4S/c1-19(24-10-8-14-43(24)5)46-27-15-26(44-17-22-23(18-44)29(22)41-34(45)47-35(2,3)4)39-33(40-27)30-20-9-6-12-36(31(20)48-42-30)13-7-11-25-28(36)21(16-37)32(38)49-25/h15,19,22-24,29H,6-14,17-18,38H2,1-5H3,(H,41,45)/t19-,22-,23+,24-,29?,36-/m0/s1
• InChIKey: BFXIGOUGWIDCPK-DDKGMULBSA-N
• XLogP: 5.43
• TPSA: 155.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	686.88
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1R,5S)-3-[2-[(7S)-2'-amino-3'-cyanospiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3-yl]-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]carbamate?

The IUPAC name of tert-butyl N-[(1R,5S)-3-[2-[(7S)-2'-amino-3'-cyanospiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3-yl]-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]carbamate (CID 168850453) is tert-butyl N-[(1R,5S)-3-[2-[(7S)-2'-amino-3'-cyanospiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3-yl]-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(1R,5S)-3-[2-[(7S)-2'-amino-3'-cyanospiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3-yl]-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]carbamate?

The canonical SMILES for tert-butyl N-[(1R,5S)-3-[2-[(7S)-2'-amino-3'-cyanospiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3-yl]-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]carbamate is C[C@H](Oc1cc(N2C[C@@H]3C(NC(=O)OC(C)(C)C)[C@@H]3C2)nc(-c2noc3c2CCC[C@@]32CCCc3sc(N)c(C#N)c32)n1)[C@@H]1CCCN1C.

What is the InChIKey of tert-butyl N-[(1R,5S)-3-[2-[(7S)-2'-amino-3'-cyanospiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3-yl]-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]carbamate?

The InChIKey is BFXIGOUGWIDCPK-DDKGMULBSA-N. The full InChI is InChI=1S/C36H46N8O4S/c1-19(24-10-8-14-43(24)5)46-27-15-26(44-17-22-23(18-44)29(22)41-34(45)47-35(2,3)4)39-33(40-27)30-20-9-6-12-36(31(20)48-42-30)13-7-11-25-28(36)21(16-37)32(38)49-25/h15,19,22-24,29H,6-14,17-18,38H2,1-5H3,(H,41,45)/t19-,22-,23+,24-,29?,36-/m0/s1.

What are the key properties of tert-butyl N-[(1R,5S)-3-[2-[(7S)-2'-amino-3'-cyanospiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3-yl]-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]carbamate?

tert-butyl N-[(1R,5S)-3-[2-[(7S)-2'-amino-3'-cyanospiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3-yl]-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]carbamate has a molecular weight of 686.88 g/mol, XLogP of 5.43, 6 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(1R,5S)-3-[2-[(7S)-2'-amino-3'-cyanospiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3-yl]-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]carbamate is sourced from PubChem (CID 168850453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).