N-[(2S)-4-(azepan-1-yl)-1-[[(1S)-1-[4-(2,4-difluorophenyl)-1-methylimidazol-2-yl]ethyl]amino]-1,4-dioxobutan-2-yl]-4-methylpentanamide

C28H39F2N5O3 — CID 166980393

About N-[(2S)-4-(azepan-1-yl)-1-[[(1S)-1-[4-(2,4-difluorophenyl)-1-methylimidazol-2-yl]ethyl]amino]-1,4-dioxobutan-2-yl]-4-methylpentanamide

N-[(2S)-4-(azepan-1-yl)-1-[[(1S)-1-[4-(2,4-difluorophenyl)-1-methylimidazol-2-yl]ethyl]amino]-1,4-dioxobutan-2-yl]-4-methylpentanamide (PubChem CID 166980393) has the molecular formula C28H39F2N5O3 and a molecular weight of 531.65 g/mol. Its IUPAC name is N-[(2S)-4-(azepan-1-yl)-1-[[(1S)-1-[4-(2,4-difluorophenyl)-1-methylimidazol-2-yl]ethyl]amino]-1,4-dioxobutan-2-yl]-4-methylpentanamide.

Molecular Properties

• Compound Name: N-[(2S)-4-(azepan-1-yl)-1-[[(1S)-1-[4-(2,4-difluorophenyl)-1-methylimidazol-2-yl]ethyl]amino]-1,4-dioxobutan-2-yl]-4-methylpentanamide
• PubChem CID: 166980393
• Molecular Formula: C28H39F2N5O3
• Molecular Weight: 531.65 g/mol
• Exact Mass: 531.30
• IUPAC Name: N-[(2S)-4-(azepan-1-yl)-1-[[(1S)-1-[4-(2,4-difluorophenyl)-1-methylimidazol-2-yl]ethyl]amino]-1,4-dioxobutan-2-yl]-4-methylpentanamide
• SMILES: CC(C)CCC(=O)N[C@@H](CC(=O)N1CCCCCC1)C(=O)N[C@@H](C)c1nc(-c2ccc(F)cc2F)cn1C
• InChI: InChI=1S/C28H39F2N5O3/c1-18(2)9-12-25(36)32-23(16-26(37)35-13-7-5-6-8-14-35)28(38)31-19(3)27-33-24(17-34(27)4)21-11-10-20(29)15-22(21)30/h10-11,15,17-19,23H,5-9,12-14,16H2,1-4H3,(H,31,38)(H,32,36)/t19-,23-/m0/s1
• InChIKey: KAGPKBFRBUQADR-CVDCTZTESA-N
• XLogP: 4.26
• TPSA: 96.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.65
LogP ≤ 5	4.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-4-(azepan-1-yl)-1-[[(1S)-1-[4-(2,4-difluorophenyl)-1-methylimidazol-2-yl]ethyl]amino]-1,4-dioxobutan-2-yl]-4-methylpentanamide?

The IUPAC name of N-[(2S)-4-(azepan-1-yl)-1-[[(1S)-1-[4-(2,4-difluorophenyl)-1-methylimidazol-2-yl]ethyl]amino]-1,4-dioxobutan-2-yl]-4-methylpentanamide (CID 166980393) is N-[(2S)-4-(azepan-1-yl)-1-[[(1S)-1-[4-(2,4-difluorophenyl)-1-methylimidazol-2-yl]ethyl]amino]-1,4-dioxobutan-2-yl]-4-methylpentanamide.

What is the SMILES notation for N-[(2S)-4-(azepan-1-yl)-1-[[(1S)-1-[4-(2,4-difluorophenyl)-1-methylimidazol-2-yl]ethyl]amino]-1,4-dioxobutan-2-yl]-4-methylpentanamide?

The canonical SMILES for N-[(2S)-4-(azepan-1-yl)-1-[[(1S)-1-[4-(2,4-difluorophenyl)-1-methylimidazol-2-yl]ethyl]amino]-1,4-dioxobutan-2-yl]-4-methylpentanamide is CC(C)CCC(=O)N[C@@H](CC(=O)N1CCCCCC1)C(=O)N[C@@H](C)c1nc(-c2ccc(F)cc2F)cn1C.

What is the InChIKey of N-[(2S)-4-(azepan-1-yl)-1-[[(1S)-1-[4-(2,4-difluorophenyl)-1-methylimidazol-2-yl]ethyl]amino]-1,4-dioxobutan-2-yl]-4-methylpentanamide?

The InChIKey is KAGPKBFRBUQADR-CVDCTZTESA-N. The full InChI is InChI=1S/C28H39F2N5O3/c1-18(2)9-12-25(36)32-23(16-26(37)35-13-7-5-6-8-14-35)28(38)31-19(3)27-33-24(17-34(27)4)21-11-10-20(29)15-22(21)30/h10-11,15,17-19,23H,5-9,12-14,16H2,1-4H3,(H,31,38)(H,32,36)/t19-,23-/m0/s1.

What are the key properties of N-[(2S)-4-(azepan-1-yl)-1-[[(1S)-1-[4-(2,4-difluorophenyl)-1-methylimidazol-2-yl]ethyl]amino]-1,4-dioxobutan-2-yl]-4-methylpentanamide?

N-[(2S)-4-(azepan-1-yl)-1-[[(1S)-1-[4-(2,4-difluorophenyl)-1-methylimidazol-2-yl]ethyl]amino]-1,4-dioxobutan-2-yl]-4-methylpentanamide has a molecular weight of 531.65 g/mol, XLogP of 4.26, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-4-(azepan-1-yl)-1-[[(1S)-1-[4-(2,4-difluorophenyl)-1-methylimidazol-2-yl]ethyl]amino]-1,4-dioxobutan-2-yl]-4-methylpentanamide is sourced from PubChem (CID 166980393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).