N-[(3S,6S)-6-(1H-benzimidazol-2-yl)-1-[(2S)-2-methylpyrrolidin-1-yl]-1,4-dioxoheptan-3-yl]-4,4-dimethylpentanamide

C26H38N4O3 — CID 162295080

About N-[(3S,6S)-6-(1H-benzimidazol-2-yl)-1-[(2S)-2-methylpyrrolidin-1-yl]-1,4-dioxoheptan-3-yl]-4,4-dimethylpentanamide

N-[(3S,6S)-6-(1H-benzimidazol-2-yl)-1-[(2S)-2-methylpyrrolidin-1-yl]-1,4-dioxoheptan-3-yl]-4,4-dimethylpentanamide (PubChem CID 162295080) has the molecular formula C26H38N4O3 and a molecular weight of 454.62 g/mol. Its IUPAC name is N-[(3S,6S)-6-(1H-benzimidazol-2-yl)-1-[(2S)-2-methylpyrrolidin-1-yl]-1,4-dioxoheptan-3-yl]-4,4-dimethylpentanamide.

Molecular Properties

• Compound Name: N-[(3S,6S)-6-(1H-benzimidazol-2-yl)-1-[(2S)-2-methylpyrrolidin-1-yl]-1,4-dioxoheptan-3-yl]-4,4-dimethylpentanamide
• PubChem CID: 162295080
• Molecular Formula: C26H38N4O3
• Molecular Weight: 454.62 g/mol
• Exact Mass: 454.29
• IUPAC Name: N-[(3S,6S)-6-(1H-benzimidazol-2-yl)-1-[(2S)-2-methylpyrrolidin-1-yl]-1,4-dioxoheptan-3-yl]-4,4-dimethylpentanamide
• SMILES: C[C@@H](CC(=O)[C@H](CC(=O)N1CCC[C@@H]1C)NC(=O)CCC(C)(C)C)c1nc2ccccc2[nH]1
• InChI: InChI=1S/C26H38N4O3/c1-17(25-28-19-10-6-7-11-20(19)29-25)15-22(31)21(27-23(32)12-13-26(3,4)5)16-24(33)30-14-8-9-18(30)2/h6-7,10-11,17-18,21H,8-9,12-16H2,1-5H3,(H,27,32)(H,28,29)/t17-,18-,21-/m0/s1
• InChIKey: WGYJOEXKOYNVTH-WFXMLNOXSA-N
• XLogP: 4.34
• TPSA: 95.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	454.62
LogP ≤ 5	4.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[(3S,6S)-6-(1H-benzimidazol-2-yl)-1-[(2S)-2-methylpyrrolidin-1-yl]-1,4-dioxoheptan-3-yl]-4,4-dimethylpentanamide?

The IUPAC name of N-[(3S,6S)-6-(1H-benzimidazol-2-yl)-1-[(2S)-2-methylpyrrolidin-1-yl]-1,4-dioxoheptan-3-yl]-4,4-dimethylpentanamide (CID 162295080) is N-[(3S,6S)-6-(1H-benzimidazol-2-yl)-1-[(2S)-2-methylpyrrolidin-1-yl]-1,4-dioxoheptan-3-yl]-4,4-dimethylpentanamide.

What is the SMILES notation for N-[(3S,6S)-6-(1H-benzimidazol-2-yl)-1-[(2S)-2-methylpyrrolidin-1-yl]-1,4-dioxoheptan-3-yl]-4,4-dimethylpentanamide?

The canonical SMILES for N-[(3S,6S)-6-(1H-benzimidazol-2-yl)-1-[(2S)-2-methylpyrrolidin-1-yl]-1,4-dioxoheptan-3-yl]-4,4-dimethylpentanamide is C[C@@H](CC(=O)[C@H](CC(=O)N1CCC[C@@H]1C)NC(=O)CCC(C)(C)C)c1nc2ccccc2[nH]1.

What is the InChIKey of N-[(3S,6S)-6-(1H-benzimidazol-2-yl)-1-[(2S)-2-methylpyrrolidin-1-yl]-1,4-dioxoheptan-3-yl]-4,4-dimethylpentanamide?

The InChIKey is WGYJOEXKOYNVTH-WFXMLNOXSA-N. The full InChI is InChI=1S/C26H38N4O3/c1-17(25-28-19-10-6-7-11-20(19)29-25)15-22(31)21(27-23(32)12-13-26(3,4)5)16-24(33)30-14-8-9-18(30)2/h6-7,10-11,17-18,21H,8-9,12-16H2,1-5H3,(H,27,32)(H,28,29)/t17-,18-,21-/m0/s1.

What are the key properties of N-[(3S,6S)-6-(1H-benzimidazol-2-yl)-1-[(2S)-2-methylpyrrolidin-1-yl]-1,4-dioxoheptan-3-yl]-4,4-dimethylpentanamide?

N-[(3S,6S)-6-(1H-benzimidazol-2-yl)-1-[(2S)-2-methylpyrrolidin-1-yl]-1,4-dioxoheptan-3-yl]-4,4-dimethylpentanamide has a molecular weight of 454.62 g/mol, XLogP of 4.34, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3S,6S)-6-(1H-benzimidazol-2-yl)-1-[(2S)-2-methylpyrrolidin-1-yl]-1,4-dioxoheptan-3-yl]-4,4-dimethylpentanamide is sourced from PubChem (CID 162295080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).