tert-butyl 2-[2-[[5-[2-(hydroxymethyl)-4-pyridinyl]thiophene-2-carbonyl]amino]benzimidazol-1-yl]-6-azaspiro[3.4]octane-6-carboxylate

C30H33N5O4S — CID 134277870

About tert-butyl 2-[2-[[5-[2-(hydroxymethyl)-4-pyridinyl]thiophene-2-carbonyl]amino]benzimidazol-1-yl]-6-azaspiro[3.4]octane-6-carboxylate

tert-butyl 2-[2-[[5-[2-(hydroxymethyl)-4-pyridinyl]thiophene-2-carbonyl]amino]benzimidazol-1-yl]-6-azaspiro[3.4]octane-6-carboxylate (PubChem CID 134277870) has the molecular formula C30H33N5O4S and a molecular weight of 559.69 g/mol. Its IUPAC name is tert-butyl 2-[2-[[5-[2-(hydroxymethyl)-4-pyridinyl]thiophene-2-carbonyl]amino]benzimidazol-1-yl]-6-azaspiro[3.4]octane-6-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 2-[2-[[5-[2-(hydroxymethyl)-4-pyridinyl]thiophene-2-carbonyl]amino]benzimidazol-1-yl]-6-azaspiro[3.4]octane-6-carboxylate
• PubChem CID: 134277870
• Molecular Formula: C30H33N5O4S
• Molecular Weight: 559.69 g/mol
• Exact Mass: 559.23
• IUPAC Name: tert-butyl 2-[2-[[5-[2-(hydroxymethyl)-4-pyridinyl]thiophene-2-carbonyl]amino]benzimidazol-1-yl]-6-azaspiro[3.4]octane-6-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCC2(CC(n3c(NC(=O)c4ccc(-c5ccnc(CO)c5)s4)nc4ccccc43)C2)C1
• InChI: InChI=1S/C30H33N5O4S/c1-29(2,3)39-28(38)34-13-11-30(18-34)15-21(16-30)35-23-7-5-4-6-22(23)32-27(35)33-26(37)25-9-8-24(40-25)19-10-12-31-20(14-19)17-36/h4-10,12,14,21,36H,11,13,15-18H2,1-3H3,(H,32,33,37)
• InChIKey: DHLWVLCLYFWJMU-UHFFFAOYSA-N
• XLogP: 5.87
• TPSA: 109.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.69
LogP ≤ 5	5.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-[[5-[2-(hydroxymethyl)-4-pyridinyl]thiophene-2-carbonyl]amino]benzimidazol-1-yl]-6-azaspiro[3.4]octane-6-carboxylate?

The IUPAC name of tert-butyl 2-[2-[[5-[2-(hydroxymethyl)-4-pyridinyl]thiophene-2-carbonyl]amino]benzimidazol-1-yl]-6-azaspiro[3.4]octane-6-carboxylate (CID 134277870) is tert-butyl 2-[2-[[5-[2-(hydroxymethyl)-4-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-[2-(hydroxymethyl)-4-pyridinyl]thiophene-2-carbonyl]amino]benzimidazol-1-yl]-6-azaspiro[3.4]octane-6-carboxylate?

The canonical SMILES for tert-butyl 2-[2-[[5-[2-(hydroxymethyl)-4-pyridinyl]thiophene-2-carbonyl]amino]benzimidazol-1-yl]-6-azaspiro[3.4]octane-6-carboxylate is CC(C)(C)OC(=O)N1CCC2(CC(n3c(NC(=O)c4ccc(-c5ccnc(CO)c5)s4)nc4ccccc43)C2)C1.

What is the InChIKey of tert-butyl 2-[2-[[5-[2-(hydroxymethyl)-4-pyridinyl]thiophene-2-carbonyl]amino]benzimidazol-1-yl]-6-azaspiro[3.4]octane-6-carboxylate?

The InChIKey is DHLWVLCLYFWJMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N5O4S/c1-29(2,3)39-28(38)34-13-11-30(18-34)15-21(16-30)35-23-7-5-4-6-22(23)32-27(35)33-26(37)25-9-8-24(40-25)19-10-12-31-20(14-19)17-36/h4-10,12,14,21,36H,11,13,15-18H2,1-3H3,(H,32,33,37).

What are the key properties of tert-butyl 2-[2-[[5-[2-(hydroxymethyl)-4-pyridinyl]thiophene-2-carbonyl]amino]benzimidazol-1-yl]-6-azaspiro[3.4]octane-6-carboxylate?

tert-butyl 2-[2-[[5-[2-(hydroxymethyl)-4-pyridinyl]thiophene-2-carbonyl]amino]benzimidazol-1-yl]-6-azaspiro[3.4]octane-6-carboxylate has a molecular weight of 559.69 g/mol, XLogP of 5.87, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[2-[[5-[2-(hydroxymethyl)-4-pyridinyl]thiophene-2-carbonyl]amino]benzimidazol-1-yl]-6-azaspiro[3.4]octane-6-carboxylate is sourced from PubChem (CID 134277870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).