N-[1-[[(2R)-1-[(E)-2-cyano-4-methylpent-2-enoyl]pyrrolidin-2-yl]methyl]-5-[(2,2-dimethylpropylamino)methyl]benzimidazol-2-yl]-1,2-oxazole-5-carboxamide

C29H37N7O3 — CID 73332145

About N-[1-[[(2R)-1-[(E)-2-cyano-4-methylpent-2-enoyl]pyrrolidin-2-yl]methyl]-5-[(2,2-dimethylpropylamino)methyl]benzimidazol-2-yl]-1,2-oxazole-5-carboxamide

N-[1-[[(2R)-1-[(E)-2-cyano-4-methylpent-2-enoyl]pyrrolidin-2-yl]methyl]-5-[(2,2-dimethylpropylamino)methyl]benzimidazol-2-yl]-1,2-oxazole-5-carboxamide (PubChem CID 73332145) has the molecular formula C29H37N7O3 and a molecular weight of 531.66 g/mol. Its IUPAC name is N-[1-[[(2R)-1-[(E)-2-cyano-4-methylpent-2-enoyl]pyrrolidin-2-yl]methyl]-5-[(2,2-dimethylpropylamino)methyl]benzimidazol-2-yl]-1,2-oxazole-5-carboxamide.

Molecular Properties

• Compound Name: N-[1-[[(2R)-1-[(E)-2-cyano-4-methylpent-2-enoyl]pyrrolidin-2-yl]methyl]-5-[(2,2-dimethylpropylamino)methyl]benzimidazol-2-yl]-1,2-oxazole-5-carboxamide
• PubChem CID: 73332145
• Molecular Formula: C29H37N7O3
• Molecular Weight: 531.66 g/mol
• Exact Mass: 531.30
• IUPAC Name: N-[1-[[(2R)-1-[(E)-2-cyano-4-methylpent-2-enoyl]pyrrolidin-2-yl]methyl]-5-[(2,2-dimethylpropylamino)methyl]benzimidazol-2-yl]-1,2-oxazole-5-carboxamide
• SMILES: CC(C)/C=C(\C#N)C(=O)N1CCC[C@@H]1Cn1c(NC(=O)c2ccno2)nc2cc(CNCC(C)(C)C)ccc21
• InChI: InChI=1S/C29H37N7O3/c1-19(2)13-21(15-30)27(38)35-12-6-7-22(35)17-36-24-9-8-20(16-31-18-29(3,4)5)14-23(24)33-28(36)34-26(37)25-10-11-32-39-25/h8-11,13-14,19,22,31H,6-7,12,16-18H2,1-5H3,(H,33,34,37)/b21-13+/t22-/m1/s1
• InChIKey: ZPMXHBLIXDCJKL-MUIAGPEESA-N
• XLogP: 4.51
• TPSA: 129.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.66
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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-[[(2R)-1-[(E)-2-cyano-4-methylpent-2-enoyl]pyrrolidin-2-yl]methyl]-5-[(2,2-dimethylpropylamino)methyl]benzimidazol-2-yl]-1,2-oxazole-5-carboxamide?

The IUPAC name of N-[1-[[(2R)-1-[(E)-2-cyano-4-methylpent-2-enoyl]pyrrolidin-2-yl]methyl]-5-[(2,2-dimethylpropylamino)methyl]benzimidazol-2-yl]-1,2-oxazole-5-carboxamide (CID 73332145) is N-[1-[[(2R)-1-[(E)-2-cyano-4-methylpent-2-enoyl]pyrrolidin-2-yl]methyl]-5-[(2,2-dimethylpropylamino)methyl]benzimidazol-2-yl]-1,2-oxazole-5-carboxamide.

What is the SMILES notation for N-[1-[[(2R)-1-[(E)-2-cyano-4-methylpent-2-enoyl]pyrrolidin-2-yl]methyl]-5-[(2,2-dimethylpropylamino)methyl]benzimidazol-2-yl]-1,2-oxazole-5-carboxamide?

The canonical SMILES for N-[1-[[(2R)-1-[(E)-2-cyano-4-methylpent-2-enoyl]pyrrolidin-2-yl]methyl]-5-[(2,2-dimethylpropylamino)methyl]benzimidazol-2-yl]-1,2-oxazole-5-carboxamide is CC(C)/C=C(\C#N)C(=O)N1CCC[C@@H]1Cn1c(NC(=O)c2ccno2)nc2cc(CNCC(C)(C)C)ccc21.

What is the InChIKey of N-[1-[[(2R)-1-[(E)-2-cyano-4-methylpent-2-enoyl]pyrrolidin-2-yl]methyl]-5-[(2,2-dimethylpropylamino)methyl]benzimidazol-2-yl]-1,2-oxazole-5-carboxamide?

The InChIKey is ZPMXHBLIXDCJKL-MUIAGPEESA-N. The full InChI is InChI=1S/C29H37N7O3/c1-19(2)13-21(15-30)27(38)35-12-6-7-22(35)17-36-24-9-8-20(16-31-18-29(3,4)5)14-23(24)33-28(36)34-26(37)25-10-11-32-39-25/h8-11,13-14,19,22,31H,6-7,12,16-18H2,1-5H3,(H,33,34,37)/b21-13+/t22-/m1/s1.

What are the key properties of N-[1-[[(2R)-1-[(E)-2-cyano-4-methylpent-2-enoyl]pyrrolidin-2-yl]methyl]-5-[(2,2-dimethylpropylamino)methyl]benzimidazol-2-yl]-1,2-oxazole-5-carboxamide?

N-[1-[[(2R)-1-[(E)-2-cyano-4-methylpent-2-enoyl]pyrrolidin-2-yl]methyl]-5-[(2,2-dimethylpropylamino)methyl]benzimidazol-2-yl]-1,2-oxazole-5-carboxamide has a molecular weight of 531.66 g/mol, XLogP of 4.51, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[[(2R)-1-[(E)-2-cyano-4-methylpent-2-enoyl]pyrrolidin-2-yl]methyl]-5-[(2,2-dimethylpropylamino)methyl]benzimidazol-2-yl]-1,2-oxazole-5-carboxamide is sourced from PubChem (CID 73332145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).