N-[(3S,6R)-6-[5-(2-fluoro-4-methylphenyl)-1H-imidazol-2-yl]-1,4-dioxo-1-pyrrolidin-1-ylheptan-3-yl]-4-methylpentanamide

C27H37FN4O3 — CID 157382513

About N-[(3S,6R)-6-[5-(2-fluoro-4-methylphenyl)-1H-imidazol-2-yl]-1,4-dioxo-1-pyrrolidin-1-ylheptan-3-yl]-4-methylpentanamide

N-[(3S,6R)-6-[5-(2-fluoro-4-methylphenyl)-1H-imidazol-2-yl]-1,4-dioxo-1-pyrrolidin-1-ylheptan-3-yl]-4-methylpentanamide (PubChem CID 157382513) has the molecular formula C27H37FN4O3 and a molecular weight of 484.62 g/mol. Its IUPAC name is N-[(3S,6R)-6-[5-(2-fluoro-4-methylphenyl)-1H-imidazol-2-yl]-1,4-dioxo-1-pyrrolidin-1-ylheptan-3-yl]-4-methylpentanamide.

Molecular Properties

• Compound Name: N-[(3S,6R)-6-[5-(2-fluoro-4-methylphenyl)-1H-imidazol-2-yl]-1,4-dioxo-1-pyrrolidin-1-ylheptan-3-yl]-4-methylpentanamide
• PubChem CID: 157382513
• Molecular Formula: C27H37FN4O3
• Molecular Weight: 484.62 g/mol
• Exact Mass: 484.28
• IUPAC Name: N-[(3S,6R)-6-[5-(2-fluoro-4-methylphenyl)-1H-imidazol-2-yl]-1,4-dioxo-1-pyrrolidin-1-ylheptan-3-yl]-4-methylpentanamide
• SMILES: Cc1ccc(-c2cnc([C@H](C)CC(=O)[C@H](CC(=O)N3CCCC3)NC(=O)CCC(C)C)[nH]2)c(F)c1
• InChI: InChI=1S/C27H37FN4O3/c1-17(2)7-10-25(34)30-22(15-26(35)32-11-5-6-12-32)24(33)14-19(4)27-29-16-23(31-27)20-9-8-18(3)13-21(20)28/h8-9,13,16-17,19,22H,5-7,10-12,14-15H2,1-4H3,(H,29,31)(H,30,34)/t19-,22+/m1/s1
• InChIKey: BBOLOKZKPNJKJM-KNQAVFIVSA-N
• XLogP: 4.52
• TPSA: 95.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	484.62
LogP ≤ 5	4.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[(3S,6R)-6-[5-(2-fluoro-4-methylphenyl)-1H-imidazol-2-yl]-1,4-dioxo-1-pyrrolidin-1-ylheptan-3-yl]-4-methylpentanamide?

The IUPAC name of N-[(3S,6R)-6-[5-(2-fluoro-4-methylphenyl)-1H-imidazol-2-yl]-1,4-dioxo-1-pyrrolidin-1-ylheptan-3-yl]-4-methylpentanamide (CID 157382513) is N-[(3S,6R)-6-[5-(2-fluoro-4-methylphenyl)-1H-imidazol-2-yl]-1,4-dioxo-1-pyrrolidin-1-ylheptan-3-yl]-4-methylpentanamide.

What is the SMILES notation for N-[(3S,6R)-6-[5-(2-fluoro-4-methylphenyl)-1H-imidazol-2-yl]-1,4-dioxo-1-pyrrolidin-1-ylheptan-3-yl]-4-methylpentanamide?

The canonical SMILES for N-[(3S,6R)-6-[5-(2-fluoro-4-methylphenyl)-1H-imidazol-2-yl]-1,4-dioxo-1-pyrrolidin-1-ylheptan-3-yl]-4-methylpentanamide is Cc1ccc(-c2cnc([C@H](C)CC(=O)[C@H](CC(=O)N3CCCC3)NC(=O)CCC(C)C)[nH]2)c(F)c1.

What is the InChIKey of N-[(3S,6R)-6-[5-(2-fluoro-4-methylphenyl)-1H-imidazol-2-yl]-1,4-dioxo-1-pyrrolidin-1-ylheptan-3-yl]-4-methylpentanamide?

The InChIKey is BBOLOKZKPNJKJM-KNQAVFIVSA-N. The full InChI is InChI=1S/C27H37FN4O3/c1-17(2)7-10-25(34)30-22(15-26(35)32-11-5-6-12-32)24(33)14-19(4)27-29-16-23(31-27)20-9-8-18(3)13-21(20)28/h8-9,13,16-17,19,22H,5-7,10-12,14-15H2,1-4H3,(H,29,31)(H,30,34)/t19-,22+/m1/s1.

What are the key properties of N-[(3S,6R)-6-[5-(2-fluoro-4-methylphenyl)-1H-imidazol-2-yl]-1,4-dioxo-1-pyrrolidin-1-ylheptan-3-yl]-4-methylpentanamide?

N-[(3S,6R)-6-[5-(2-fluoro-4-methylphenyl)-1H-imidazol-2-yl]-1,4-dioxo-1-pyrrolidin-1-ylheptan-3-yl]-4-methylpentanamide has a molecular weight of 484.62 g/mol, XLogP of 4.52, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3S,6R)-6-[5-(2-fluoro-4-methylphenyl)-1H-imidazol-2-yl]-1,4-dioxo-1-pyrrolidin-1-ylheptan-3-yl]-4-methylpentanamide is sourced from PubChem (CID 157382513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).