tert-butyl 2-[2-[[5-[6-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]thiophene-2-carbonyl]amino]benzimidazol-1-yl]-6-azaspiro[3.4]octane-6-carboxylate

C35H42N6O5S — CID 134277865

About tert-butyl 2-[2-[[5-[6-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]thiophene-2-carbonyl]amino]benzimidazol-1-yl]-6-azaspiro[3.4]octane-6-carboxylate

tert-butyl 2-[2-[[5-[6-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]thiophene-2-carbonyl]amino]benzimidazol-1-yl]-6-azaspiro[3.4]octane-6-carboxylate (PubChem CID 134277865) has the molecular formula C35H42N6O5S and a molecular weight of 658.83 g/mol. Its IUPAC name is tert-butyl 2-[2-[[5-[6-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]thiophene-2-carbonyl]amino]benzimidazol-1-yl]-6-azaspiro[3.4]octane-6-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 2-[2-[[5-[6-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]thiophene-2-carbonyl]amino]benzimidazol-1-yl]-6-azaspiro[3.4]octane-6-carboxylate
• PubChem CID: 134277865
• Molecular Formula: C35H42N6O5S
• Molecular Weight: 658.83 g/mol
• Exact Mass: 658.29
• IUPAC Name: tert-butyl 2-[2-[[5-[6-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]thiophene-2-carbonyl]amino]benzimidazol-1-yl]-6-azaspiro[3.4]octane-6-carboxylate
• SMILES: CN(C(=O)OC(C)(C)C)c1ccc(-c2ccc(C(=O)Nc3nc4ccccc4n3C3CC4(CCN(C(=O)OC(C)(C)C)C4)C3)s2)cn1
• InChI: InChI=1S/C35H42N6O5S/c1-33(2,3)45-31(43)39(7)28-15-12-22(20-36-28)26-13-14-27(47-26)29(42)38-30-37-24-10-8-9-11-25(24)41(30)23-18-35(19-23)16-17-40(21-35)32(44)46-34(4,5)6/h8-15,20,23H,16-19,21H2,1-7H3,(H,37,38,42)
• InChIKey: NGAQZOIIDFAQMZ-UHFFFAOYSA-N
• XLogP: 7.75
• TPSA: 118.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	658.83
LogP ≤ 5	7.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-[[5-[6-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]thiophene-2-carbonyl]amino]benzimidazol-1-yl]-6-azaspiro[3.4]octane-6-carboxylate?

The IUPAC name of tert-butyl 2-[2-[[5-[6-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]thiophene-2-carbonyl]amino]benzimidazol-1-yl]-6-azaspiro[3.4]octane-6-carboxylate (CID 134277865) is tert-butyl 2-[2-[[5-[6-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]thiophene-2-carbonyl]amino]benzimidazol-1-yl]-6-azaspiro[3.4]octane-6-carboxylate.

What is the SMILES notation for tert-butyl 2-[2-[[5-[6-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]thiophene-2-carbonyl]amino]benzimidazol-1-yl]-6-azaspiro[3.4]octane-6-carboxylate?

The canonical SMILES for tert-butyl 2-[2-[[5-[6-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]thiophene-2-carbonyl]amino]benzimidazol-1-yl]-6-azaspiro[3.4]octane-6-carboxylate is CN(C(=O)OC(C)(C)C)c1ccc(-c2ccc(C(=O)Nc3nc4ccccc4n3C3CC4(CCN(C(=O)OC(C)(C)C)C4)C3)s2)cn1.

What is the InChIKey of tert-butyl 2-[2-[[5-[6-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]thiophene-2-carbonyl]amino]benzimidazol-1-yl]-6-azaspiro[3.4]octane-6-carboxylate?

The InChIKey is NGAQZOIIDFAQMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H42N6O5S/c1-33(2,3)45-31(43)39(7)28-15-12-22(20-36-28)26-13-14-27(47-26)29(42)38-30-37-24-10-8-9-11-25(24)41(30)23-18-35(19-23)16-17-40(21-35)32(44)46-34(4,5)6/h8-15,20,23H,16-19,21H2,1-7H3,(H,37,38,42).

What are the key properties of tert-butyl 2-[2-[[5-[6-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]thiophene-2-carbonyl]amino]benzimidazol-1-yl]-6-azaspiro[3.4]octane-6-carboxylate?

tert-butyl 2-[2-[[5-[6-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]thiophene-2-carbonyl]amino]benzimidazol-1-yl]-6-azaspiro[3.4]octane-6-carboxylate has a molecular weight of 658.83 g/mol, XLogP of 7.75, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[2-[[5-[6-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]thiophene-2-carbonyl]amino]benzimidazol-1-yl]-6-azaspiro[3.4]octane-6-carboxylate is sourced from PubChem (CID 134277865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).