4-chloro-N-[1-[1-[(E)-2-cyano-4-methyl-4-(methylamino)pent-2-enoyl]piperidin-3-yl]-5-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]benzimidazol-2-yl]benzamide

C34H44ClN7O2 — CID 73330668

About 4-chloro-N-[1-[1-[(E)-2-cyano-4-methyl-4-(methylamino)pent-2-enoyl]piperidin-3-yl]-5-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]benzimidazol-2-yl]benzamide

4-chloro-N-[1-[1-[(E)-2-cyano-4-methyl-4-(methylamino)pent-2-enoyl]piperidin-3-yl]-5-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]benzimidazol-2-yl]benzamide (PubChem CID 73330668) has the molecular formula C34H44ClN7O2 and a molecular weight of 618.23 g/mol. Its IUPAC name is 4-chloro-N-[1-[1-[(E)-2-cyano-4-methyl-4-(methylamino)pent-2-enoyl]piperidin-3-yl]-5-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]benzimidazol-2-yl]benzamide.

Molecular Properties

• Compound Name: 4-chloro-N-[1-[1-[(E)-2-cyano-4-methyl-4-(methylamino)pent-2-enoyl]piperidin-3-yl]-5-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]benzimidazol-2-yl]benzamide
• PubChem CID: 73330668
• Molecular Formula: C34H44ClN7O2
• Molecular Weight: 618.23 g/mol
• Exact Mass: 617.32
• IUPAC Name: 4-chloro-N-[1-[1-[(E)-2-cyano-4-methyl-4-(methylamino)pent-2-enoyl]piperidin-3-yl]-5-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]benzimidazol-2-yl]benzamide
• SMILES: CNC(C)(C)/C=C(\C#N)C(=O)N1CCCC(n2c(NC(=O)c3ccc(Cl)cc3)nc3cc(CN[C@@H](C)C(C)(C)C)ccc32)C1
• InChI: InChI=1S/C34H44ClN7O2/c1-22(33(2,3)4)38-20-23-10-15-29-28(17-23)39-32(40-30(43)24-11-13-26(35)14-12-24)42(29)27-9-8-16-41(21-27)31(44)25(19-36)18-34(5,6)37-7/h10-15,17-18,22,27,37-38H,8-9,16,20-21H2,1-7H3,(H,39,40,43)/b25-18+/t22-,27?/m0/s1
• InChIKey: YMPXKUVQIXMIJU-ZTNCPJKTSA-N
• XLogP: 6.08
• TPSA: 115.08 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.23
LogP ≤ 5	6.08
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 4-chloro-N-[1-[1-[(E)-2-cyano-4-methyl-4-(methylamino)pent-2-enoyl]piperidin-3-yl]-5-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]benzimidazol-2-yl]benzamide?

The IUPAC name of 4-chloro-N-[1-[1-[(E)-2-cyano-4-methyl-4-(methylamino)pent-2-enoyl]piperidin-3-yl]-5-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]benzimidazol-2-yl]benzamide (CID 73330668) is 4-chloro-N-[1-[1-[(E)-2-cyano-4-methyl-4-(methylamino)pent-2-enoyl]piperidin-3-yl]-5-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]benzimidazol-2-yl]benzamide.

What is the SMILES notation for 4-chloro-N-[1-[1-[(E)-2-cyano-4-methyl-4-(methylamino)pent-2-enoyl]piperidin-3-yl]-5-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]benzimidazol-2-yl]benzamide?

The canonical SMILES for 4-chloro-N-[1-[1-[(E)-2-cyano-4-methyl-4-(methylamino)pent-2-enoyl]piperidin-3-yl]-5-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]benzimidazol-2-yl]benzamide is CNC(C)(C)/C=C(\C#N)C(=O)N1CCCC(n2c(NC(=O)c3ccc(Cl)cc3)nc3cc(CN[C@@H](C)C(C)(C)C)ccc32)C1.

What is the InChIKey of 4-chloro-N-[1-[1-[(E)-2-cyano-4-methyl-4-(methylamino)pent-2-enoyl]piperidin-3-yl]-5-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]benzimidazol-2-yl]benzamide?

The InChIKey is YMPXKUVQIXMIJU-ZTNCPJKTSA-N. The full InChI is InChI=1S/C34H44ClN7O2/c1-22(33(2,3)4)38-20-23-10-15-29-28(17-23)39-32(40-30(43)24-11-13-26(35)14-12-24)42(29)27-9-8-16-41(21-27)31(44)25(19-36)18-34(5,6)37-7/h10-15,17-18,22,27,37-38H,8-9,16,20-21H2,1-7H3,(H,39,40,43)/b25-18+/t22-,27?/m0/s1.

What are the key properties of 4-chloro-N-[1-[1-[(E)-2-cyano-4-methyl-4-(methylamino)pent-2-enoyl]piperidin-3-yl]-5-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]benzimidazol-2-yl]benzamide?

4-chloro-N-[1-[1-[(E)-2-cyano-4-methyl-4-(methylamino)pent-2-enoyl]piperidin-3-yl]-5-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]benzimidazol-2-yl]benzamide has a molecular weight of 618.23 g/mol, XLogP of 6.08, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-N-[1-[1-[(E)-2-cyano-4-methyl-4-(methylamino)pent-2-enoyl]piperidin-3-yl]-5-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]benzimidazol-2-yl]benzamide is sourced from PubChem (CID 73330668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).