tert-butyl (1R,3S,5R)-3-[4-[4-[4-[2-[(1R,5S)-3-bicyclo[3.1.0]hexanyl]-1H-imidazol-5-yl]phenyl]-2,1,3-benzothiadiazol-7-yl]-3H-pyrrol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate

C35H36N6O2S — CID 159570733

About tert-butyl (1R,3S,5R)-3-[4-[4-[4-[2-[(1R,5S)-3-bicyclo[3.1.0]hexanyl]-1H-imidazol-5-yl]phenyl]-2,1,3-benzothiadiazol-7-yl]-3H-pyrrol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate

tert-butyl (1R,3S,5R)-3-[4-[4-[4-[2-[(1R,5S)-3-bicyclo[3.1.0]hexanyl]-1H-imidazol-5-yl]phenyl]-2,1,3-benzothiadiazol-7-yl]-3H-pyrrol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate (PubChem CID 159570733) has the molecular formula C35H36N6O2S and a molecular weight of 604.78 g/mol. Its IUPAC name is tert-butyl (1R,3S,5R)-3-[4-[4-[4-[2-[(1R,5S)-3-bicyclo[3.1.0]hexanyl]-1H-imidazol-5-yl]phenyl]-2,1,3-benzothiadiazol-7-yl]-3H-pyrrol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (1R,3S,5R)-3-[4-[4-[4-[2-[(1R,5S)-3-bicyclo[3.1.0]hexanyl]-1H-imidazol-5-yl]phenyl]-2,1,3-benzothiadiazol-7-yl]-3H-pyrrol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate
• PubChem CID: 159570733
• Molecular Formula: C35H36N6O2S
• Molecular Weight: 604.78 g/mol
• Exact Mass: 604.26
• IUPAC Name: tert-butyl (1R,3S,5R)-3-[4-[4-[4-[2-[(1R,5S)-3-bicyclo[3.1.0]hexanyl]-1H-imidazol-5-yl]phenyl]-2,1,3-benzothiadiazol-7-yl]-3H-pyrrol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate
• SMILES: CC(C)(C)OC(=O)N1[C@@H]2C[C@@H]2C[C@H]1C1=NC=C(c2ccc(-c3ccc(-c4cnc(C5C[C@@H]6C[C@@H]6C5)[nH]4)cc3)c3nsnc23)C1
• InChI: InChI=1S/C35H36N6O2S/c1-35(2,3)43-34(42)41-29-14-22(29)15-30(41)27-13-24(16-36-27)26-9-8-25(31-32(26)40-44-39-31)18-4-6-19(7-5-18)28-17-37-33(38-28)23-11-20-10-21(20)12-23/h4-9,16-17,20-23,29-30H,10-15H2,1-3H3,(H,37,38)/t20-,21+,22-,23?,29-,30+/m1/s1
• InChIKey: MHTWXTRSOAIVKL-NVUGOSRESA-N
• XLogP: 7.85
• TPSA: 96.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.78
LogP ≤ 5	7.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R,3S,5R)-3-[4-[4-[4-[2-[(1R,5S)-3-bicyclo[3.1.0]hexanyl]-1H-imidazol-5-yl]phenyl]-2,1,3-benzothiadiazol-7-yl]-3H-pyrrol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate?

The IUPAC name of tert-butyl (1R,3S,5R)-3-[4-[4-[4-[2-[(1R,5S)-3-bicyclo[3.1.0]hexanyl]-1H-imidazol-5-yl]phenyl]-2,1,3-benzothiadiazol-7-yl]-3H-pyrrol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate (CID 159570733) is tert-butyl (1R,3S,5R)-3-[4-[4-[4-[2-[(1R,5S)-3-bicyclo[3.1.0]hexanyl]-1H-imidazol-5-yl]phenyl]-2,1,3-benzothiadiazol-7-yl]-3H-pyrrol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate.

What is the SMILES notation for tert-butyl (1R,3S,5R)-3-[4-[4-[4-[2-[(1R,5S)-3-bicyclo[3.1.0]hexanyl]-1H-imidazol-5-yl]phenyl]-2,1,3-benzothiadiazol-7-yl]-3H-pyrrol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate?

The canonical SMILES for tert-butyl (1R,3S,5R)-3-[4-[4-[4-[2-[(1R,5S)-3-bicyclo[3.1.0]hexanyl]-1H-imidazol-5-yl]phenyl]-2,1,3-benzothiadiazol-7-yl]-3H-pyrrol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate is CC(C)(C)OC(=O)N1[C@@H]2C[C@@H]2C[C@H]1C1=NC=C(c2ccc(-c3ccc(-c4cnc(C5C[C@@H]6C[C@@H]6C5)[nH]4)cc3)c3nsnc23)C1.

What is the InChIKey of tert-butyl (1R,3S,5R)-3-[4-[4-[4-[2-[(1R,5S)-3-bicyclo[3.1.0]hexanyl]-1H-imidazol-5-yl]phenyl]-2,1,3-benzothiadiazol-7-yl]-3H-pyrrol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate?

The InChIKey is MHTWXTRSOAIVKL-NVUGOSRESA-N. The full InChI is InChI=1S/C35H36N6O2S/c1-35(2,3)43-34(42)41-29-14-22(29)15-30(41)27-13-24(16-36-27)26-9-8-25(31-32(26)40-44-39-31)18-4-6-19(7-5-18)28-17-37-33(38-28)23-11-20-10-21(20)12-23/h4-9,16-17,20-23,29-30H,10-15H2,1-3H3,(H,37,38)/t20-,21+,22-,23?,29-,30+/m1/s1.

What are the key properties of tert-butyl (1R,3S,5R)-3-[4-[4-[4-[2-[(1R,5S)-3-bicyclo[3.1.0]hexanyl]-1H-imidazol-5-yl]phenyl]-2,1,3-benzothiadiazol-7-yl]-3H-pyrrol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate?

tert-butyl (1R,3S,5R)-3-[4-[4-[4-[2-[(1R,5S)-3-bicyclo[3.1.0]hexanyl]-1H-imidazol-5-yl]phenyl]-2,1,3-benzothiadiazol-7-yl]-3H-pyrrol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate has a molecular weight of 604.78 g/mol, XLogP of 7.85, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (1R,3S,5R)-3-[4-[4-[4-[2-[(1R,5S)-3-bicyclo[3.1.0]hexanyl]-1H-imidazol-5-yl]phenyl]-2,1,3-benzothiadiazol-7-yl]-3H-pyrrol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate is sourced from PubChem (CID 159570733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).