N-[5-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]-4-methylbenzamide

C32H41N5O2 — CID 159019594

About N-[5-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]-4-methylbenzamide

N-[5-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]-4-methylbenzamide (PubChem CID 159019594) has the molecular formula C32H41N5O2 and a molecular weight of 527.71 g/mol. Its IUPAC name is N-[5-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]-4-methylbenzamide.

Molecular Properties

• Compound Name: N-[5-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]-4-methylbenzamide
• PubChem CID: 159019594
• Molecular Formula: C32H41N5O2
• Molecular Weight: 527.71 g/mol
• Exact Mass: 527.33
• IUPAC Name: N-[5-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]-4-methylbenzamide
• SMILES: C=CC(=O)N1CCC2(CC(n3c(NC(=O)c4ccc(C)cc4)nc4cc(CN[C@@H](C)C(C)(C)C)ccc43)C2)C1
• InChI: InChI=1S/C32H41N5O2/c1-7-28(38)36-15-14-32(20-36)17-25(18-32)37-27-13-10-23(19-33-22(3)31(4,5)6)16-26(27)34-30(37)35-29(39)24-11-8-21(2)9-12-24/h7-13,16,22,25,33H,1,14-15,17-20H2,2-6H3,(H,34,35,39)/t22-,25?,32?/m0/s1
• InChIKey: KHERFUPRCUUSIS-MGWHSMCDSA-N
• XLogP: 5.86
• TPSA: 79.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.71
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[5-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]-4-methylbenzamide?

The IUPAC name of N-[5-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]-4-methylbenzamide (CID 159019594) is N-[5-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]-4-methylbenzamide.

What is the SMILES notation for N-[5-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]-4-methylbenzamide?

The canonical SMILES for N-[5-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]-4-methylbenzamide is C=CC(=O)N1CCC2(CC(n3c(NC(=O)c4ccc(C)cc4)nc4cc(CN[C@@H](C)C(C)(C)C)ccc43)C2)C1.

What is the InChIKey of N-[5-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]-4-methylbenzamide?

The InChIKey is KHERFUPRCUUSIS-MGWHSMCDSA-N. The full InChI is InChI=1S/C32H41N5O2/c1-7-28(38)36-15-14-32(20-36)17-25(18-32)37-27-13-10-23(19-33-22(3)31(4,5)6)16-26(27)34-30(37)35-29(39)24-11-8-21(2)9-12-24/h7-13,16,22,25,33H,1,14-15,17-20H2,2-6H3,(H,34,35,39)/t22-,25?,32?/m0/s1.

What are the key properties of N-[5-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]-4-methylbenzamide?

N-[5-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]-4-methylbenzamide has a molecular weight of 527.71 g/mol, XLogP of 5.86, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]-4-methylbenzamide is sourced from PubChem (CID 159019594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).