tert-butyl 2-[5-[[benzoyloxy-[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]-2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]benzimidazol-1-yl]-6-azaspiro[3.4]octane-6-carboxylate

C39H47F2N5O5S — CID 163947333

About tert-butyl 2-[5-[[benzoyloxy-[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]-2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]benzimidazol-1-yl]-6-azaspiro[3.4]octane-6-carboxylate

tert-butyl 2-[5-[[benzoyloxy-[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]-2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]benzimidazol-1-yl]-6-azaspiro[3.4]octane-6-carboxylate (PubChem CID 163947333) has the molecular formula C39H47F2N5O5S and a molecular weight of 735.90 g/mol. Its IUPAC name is tert-butyl 2-[5-[[benzoyloxy-[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]-2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]benzimidazol-1-yl]-6-azaspiro[3.4]octane-6-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 2-[5-[[benzoyloxy-[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]-2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]benzimidazol-1-yl]-6-azaspiro[3.4]octane-6-carboxylate
• PubChem CID: 163947333
• Molecular Formula: C39H47F2N5O5S
• Molecular Weight: 735.90 g/mol
• Exact Mass: 735.33
• IUPAC Name: tert-butyl 2-[5-[[benzoyloxy-[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]-2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]benzimidazol-1-yl]-6-azaspiro[3.4]octane-6-carboxylate
• SMILES: C[C@H](N(Cc1ccc2c(c1)nc(NC(=O)c1ccc(C(F)F)s1)n2C1CC2(CCN(C(=O)OC(C)(C)C)C2)C1)OC(=O)c1ccccc1)C(C)(C)C
• InChI: InChI=1S/C39H47F2N5O5S/c1-24(37(2,3)4)45(51-34(48)26-11-9-8-10-12-26)22-25-13-14-29-28(19-25)42-35(43-33(47)31-16-15-30(52-31)32(40)41)46(29)27-20-39(21-27)17-18-44(23-39)36(49)50-38(5,6)7/h8-16,19,24,27,32H,17-18,20-23H2,1-7H3,(H,42,43,47)/t24-,27?,39?/m0/s1
• InChIKey: RWGUHERSWXXOMW-TUYZYWQNSA-N
• XLogP: 9.26
• TPSA: 106.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	735.90
LogP ≤ 5	9.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[5-[[benzoyloxy-[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]-2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]benzimidazol-1-yl]-6-azaspiro[3.4]octane-6-carboxylate?

The IUPAC name of tert-butyl 2-[5-[[benzoyloxy-[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]-2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]benzimidazol-1-yl]-6-azaspiro[3.4]octane-6-carboxylate (CID 163947333) is tert-butyl 2-[5-[[benzoyloxy-[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]-2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]benzimidazol-1-yl]-6-azaspiro[3.4]octane-6-carboxylate.

What is the SMILES notation for tert-butyl 2-[5-[[benzoyloxy-[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]-2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]benzimidazol-1-yl]-6-azaspiro[3.4]octane-6-carboxylate?

The canonical SMILES for tert-butyl 2-[5-[[benzoyloxy-[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]-2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]benzimidazol-1-yl]-6-azaspiro[3.4]octane-6-carboxylate is C[C@H](N(Cc1ccc2c(c1)nc(NC(=O)c1ccc(C(F)F)s1)n2C1CC2(CCN(C(=O)OC(C)(C)C)C2)C1)OC(=O)c1ccccc1)C(C)(C)C.

What is the InChIKey of tert-butyl 2-[5-[[benzoyloxy-[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]-2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]benzimidazol-1-yl]-6-azaspiro[3.4]octane-6-carboxylate?

The InChIKey is RWGUHERSWXXOMW-TUYZYWQNSA-N. The full InChI is InChI=1S/C39H47F2N5O5S/c1-24(37(2,3)4)45(51-34(48)26-11-9-8-10-12-26)22-25-13-14-29-28(19-25)42-35(43-33(47)31-16-15-30(52-31)32(40)41)46(29)27-20-39(21-27)17-18-44(23-39)36(49)50-38(5,6)7/h8-16,19,24,27,32H,17-18,20-23H2,1-7H3,(H,42,43,47)/t24-,27?,39?/m0/s1.

What are the key properties of tert-butyl 2-[5-[[benzoyloxy-[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]-2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]benzimidazol-1-yl]-6-azaspiro[3.4]octane-6-carboxylate?

tert-butyl 2-[5-[[benzoyloxy-[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]-2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]benzimidazol-1-yl]-6-azaspiro[3.4]octane-6-carboxylate has a molecular weight of 735.90 g/mol, XLogP of 9.26, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[5-[[benzoyloxy-[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]-2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]benzimidazol-1-yl]-6-azaspiro[3.4]octane-6-carboxylate is sourced from PubChem (CID 163947333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).