N-[(2S)-1-[[(1S)-1-(1H-benzimidazol-2-yl)ethyl]amino]-4-[(2R)-2-methylpyrrolidin-1-yl]-1,4-dioxobutan-2-yl]-4,4-dimethylpentanamide

C25H37N5O3 — CID 155622244

About N-[(2S)-1-[[(1S)-1-(1H-benzimidazol-2-yl)ethyl]amino]-4-[(2R)-2-methylpyrrolidin-1-yl]-1,4-dioxobutan-2-yl]-4,4-dimethylpentanamide

N-[(2S)-1-[[(1S)-1-(1H-benzimidazol-2-yl)ethyl]amino]-4-[(2R)-2-methylpyrrolidin-1-yl]-1,4-dioxobutan-2-yl]-4,4-dimethylpentanamide (PubChem CID 155622244) has the molecular formula C25H37N5O3 and a molecular weight of 455.60 g/mol. Its IUPAC name is N-[(2S)-1-[[(1S)-1-(1H-benzimidazol-2-yl)ethyl]amino]-4-[(2R)-2-methylpyrrolidin-1-yl]-1,4-dioxobutan-2-yl]-4,4-dimethylpentanamide.

Molecular Properties

• Compound Name: N-[(2S)-1-[[(1S)-1-(1H-benzimidazol-2-yl)ethyl]amino]-4-[(2R)-2-methylpyrrolidin-1-yl]-1,4-dioxobutan-2-yl]-4,4-dimethylpentanamide
• PubChem CID: 155622244
• Molecular Formula: C25H37N5O3
• Molecular Weight: 455.60 g/mol
• Exact Mass: 455.29
• IUPAC Name: N-[(2S)-1-[[(1S)-1-(1H-benzimidazol-2-yl)ethyl]amino]-4-[(2R)-2-methylpyrrolidin-1-yl]-1,4-dioxobutan-2-yl]-4,4-dimethylpentanamide
• SMILES: C[C@H](NC(=O)[C@H](CC(=O)N1CCC[C@H]1C)NC(=O)CCC(C)(C)C)c1nc2ccccc2[nH]1
• InChI: InChI=1S/C25H37N5O3/c1-16-9-8-14-30(16)22(32)15-20(27-21(31)12-13-25(3,4)5)24(33)26-17(2)23-28-18-10-6-7-11-19(18)29-23/h6-7,10-11,16-17,20H,8-9,12-15H2,1-5H3,(H,26,33)(H,27,31)(H,28,29)/t16-,17+,20+/m1/s1
• InChIKey: BPZKJLNRYXSQTC-UWVAXJGDSA-N
• XLogP: 3.45
• TPSA: 107.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	455.60
LogP ≤ 5	3.45
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[(1S)-1-(1H-benzimidazol-2-yl)ethyl]amino]-4-[(2R)-2-methylpyrrolidin-1-yl]-1,4-dioxobutan-2-yl]-4,4-dimethylpentanamide?

The IUPAC name of N-[(2S)-1-[[(1S)-1-(1H-benzimidazol-2-yl)ethyl]amino]-4-[(2R)-2-methylpyrrolidin-1-yl]-1,4-dioxobutan-2-yl]-4,4-dimethylpentanamide (CID 155622244) is N-[(2S)-1-[[(1S)-1-(1H-benzimidazol-2-yl)ethyl]amino]-4-[(2R)-2-methylpyrrolidin-1-yl]-1,4-dioxobutan-2-yl]-4,4-dimethylpentanamide.

What is the SMILES notation for N-[(2S)-1-[[(1S)-1-(1H-benzimidazol-2-yl)ethyl]amino]-4-[(2R)-2-methylpyrrolidin-1-yl]-1,4-dioxobutan-2-yl]-4,4-dimethylpentanamide?

The canonical SMILES for N-[(2S)-1-[[(1S)-1-(1H-benzimidazol-2-yl)ethyl]amino]-4-[(2R)-2-methylpyrrolidin-1-yl]-1,4-dioxobutan-2-yl]-4,4-dimethylpentanamide is C[C@H](NC(=O)[C@H](CC(=O)N1CCC[C@H]1C)NC(=O)CCC(C)(C)C)c1nc2ccccc2[nH]1.

What is the InChIKey of N-[(2S)-1-[[(1S)-1-(1H-benzimidazol-2-yl)ethyl]amino]-4-[(2R)-2-methylpyrrolidin-1-yl]-1,4-dioxobutan-2-yl]-4,4-dimethylpentanamide?

The InChIKey is BPZKJLNRYXSQTC-UWVAXJGDSA-N. The full InChI is InChI=1S/C25H37N5O3/c1-16-9-8-14-30(16)22(32)15-20(27-21(31)12-13-25(3,4)5)24(33)26-17(2)23-28-18-10-6-7-11-19(18)29-23/h6-7,10-11,16-17,20H,8-9,12-15H2,1-5H3,(H,26,33)(H,27,31)(H,28,29)/t16-,17+,20+/m1/s1.

What are the key properties of N-[(2S)-1-[[(1S)-1-(1H-benzimidazol-2-yl)ethyl]amino]-4-[(2R)-2-methylpyrrolidin-1-yl]-1,4-dioxobutan-2-yl]-4,4-dimethylpentanamide?

N-[(2S)-1-[[(1S)-1-(1H-benzimidazol-2-yl)ethyl]amino]-4-[(2R)-2-methylpyrrolidin-1-yl]-1,4-dioxobutan-2-yl]-4,4-dimethylpentanamide has a molecular weight of 455.60 g/mol, XLogP of 3.45, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[[(1S)-1-(1H-benzimidazol-2-yl)ethyl]amino]-4-[(2R)-2-methylpyrrolidin-1-yl]-1,4-dioxobutan-2-yl]-4,4-dimethylpentanamide is sourced from PubChem (CID 155622244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).