N-[1-[[1-(4-amino-2-cyano-4-methylpent-2-enoyl)pyrrolidin-2-yl]methyl]-5-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]benzimidazol-2-yl]-4-chlorobenzamide

C33H42ClN7O2 — CID 123169922

About N-[1-[[1-(4-amino-2-cyano-4-methylpent-2-enoyl)pyrrolidin-2-yl]methyl]-5-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]benzimidazol-2-yl]-4-chlorobenzamide

N-[1-[[1-(4-amino-2-cyano-4-methylpent-2-enoyl)pyrrolidin-2-yl]methyl]-5-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]benzimidazol-2-yl]-4-chlorobenzamide (PubChem CID 123169922) has the molecular formula C33H42ClN7O2 and a molecular weight of 604.20 g/mol. Its IUPAC name is N-[1-[[1-(4-amino-2-cyano-4-methylpent-2-enoyl)pyrrolidin-2-yl]methyl]-5-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]benzimidazol-2-yl]-4-chlorobenzamide.

Molecular Properties

• Compound Name: N-[1-[[1-(4-amino-2-cyano-4-methylpent-2-enoyl)pyrrolidin-2-yl]methyl]-5-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]benzimidazol-2-yl]-4-chlorobenzamide
• PubChem CID: 123169922
• Molecular Formula: C33H42ClN7O2
• Molecular Weight: 604.20 g/mol
• Exact Mass: 603.31
• IUPAC Name: N-[1-[[1-(4-amino-2-cyano-4-methylpent-2-enoyl)pyrrolidin-2-yl]methyl]-5-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]benzimidazol-2-yl]-4-chlorobenzamide
• SMILES: C[C@H](NCc1ccc2c(c1)nc(NC(=O)c1ccc(Cl)cc1)n2CC1CCCN1C(=O)C(C#N)=CC(C)(C)N)C(C)(C)C
• InChI: InChI=1S/C33H42ClN7O2/c1-21(32(2,3)4)37-19-22-9-14-28-27(16-22)38-31(39-29(42)23-10-12-25(34)13-11-23)41(28)20-26-8-7-15-40(26)30(43)24(18-35)17-33(5,6)36/h9-14,16-17,21,26,37H,7-8,15,19-20,36H2,1-6H3,(H,38,39,42)/t21-,26?/m0/s1
• InChIKey: VIBYUJSXJRKUAT-GVNKFJBHSA-N
• XLogP: 5.64
• TPSA: 129.07 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.20
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[1-[[1-(4-amino-2-cyano-4-methylpent-2-enoyl)pyrrolidin-2-yl]methyl]-5-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]benzimidazol-2-yl]-4-chlorobenzamide?

The IUPAC name of N-[1-[[1-(4-amino-2-cyano-4-methylpent-2-enoyl)pyrrolidin-2-yl]methyl]-5-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]benzimidazol-2-yl]-4-chlorobenzamide (CID 123169922) is N-[1-[[1-(4-amino-2-cyano-4-methylpent-2-enoyl)pyrrolidin-2-yl]methyl]-5-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]benzimidazol-2-yl]-4-chlorobenzamide.

What is the SMILES notation for N-[1-[[1-(4-amino-2-cyano-4-methylpent-2-enoyl)pyrrolidin-2-yl]methyl]-5-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]benzimidazol-2-yl]-4-chlorobenzamide?

The canonical SMILES for N-[1-[[1-(4-amino-2-cyano-4-methylpent-2-enoyl)pyrrolidin-2-yl]methyl]-5-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]benzimidazol-2-yl]-4-chlorobenzamide is C[C@H](NCc1ccc2c(c1)nc(NC(=O)c1ccc(Cl)cc1)n2CC1CCCN1C(=O)C(C#N)=CC(C)(C)N)C(C)(C)C.

What is the InChIKey of N-[1-[[1-(4-amino-2-cyano-4-methylpent-2-enoyl)pyrrolidin-2-yl]methyl]-5-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]benzimidazol-2-yl]-4-chlorobenzamide?

The InChIKey is VIBYUJSXJRKUAT-GVNKFJBHSA-N. The full InChI is InChI=1S/C33H42ClN7O2/c1-21(32(2,3)4)37-19-22-9-14-28-27(16-22)38-31(39-29(42)23-10-12-25(34)13-11-23)41(28)20-26-8-7-15-40(26)30(43)24(18-35)17-33(5,6)36/h9-14,16-17,21,26,37H,7-8,15,19-20,36H2,1-6H3,(H,38,39,42)/t21-,26?/m0/s1.

What are the key properties of N-[1-[[1-(4-amino-2-cyano-4-methylpent-2-enoyl)pyrrolidin-2-yl]methyl]-5-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]benzimidazol-2-yl]-4-chlorobenzamide?

N-[1-[[1-(4-amino-2-cyano-4-methylpent-2-enoyl)pyrrolidin-2-yl]methyl]-5-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]benzimidazol-2-yl]-4-chlorobenzamide has a molecular weight of 604.20 g/mol, XLogP of 5.64, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[[1-(4-amino-2-cyano-4-methylpent-2-enoyl)pyrrolidin-2-yl]methyl]-5-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]benzimidazol-2-yl]-4-chlorobenzamide is sourced from PubChem (CID 123169922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).