N-[(2S)-1-[[(1S)-1-[5-(2,4-difluorophenyl)-1H-imidazol-2-yl]ethyl]amino]-4-[(2S)-2-methylpyrrolidin-1-yl]-1-oxopent-4-en-2-yl]-4,4-dimethylpentanamide

C28H39F2N5O2 — CID 142558084

About N-[(2S)-1-[[(1S)-1-[5-(2,4-difluorophenyl)-1H-imidazol-2-yl]ethyl]amino]-4-[(2S)-2-methylpyrrolidin-1-yl]-1-oxopent-4-en-2-yl]-4,4-dimethylpentanamide

N-[(2S)-1-[[(1S)-1-[5-(2,4-difluorophenyl)-1H-imidazol-2-yl]ethyl]amino]-4-[(2S)-2-methylpyrrolidin-1-yl]-1-oxopent-4-en-2-yl]-4,4-dimethylpentanamide (PubChem CID 142558084) has the molecular formula C28H39F2N5O2 and a molecular weight of 515.65 g/mol. Its IUPAC name is N-[(2S)-1-[[(1S)-1-[5-(2,4-difluorophenyl)-1H-imidazol-2-yl]ethyl]amino]-4-[(2S)-2-methylpyrrolidin-1-yl]-1-oxopent-4-en-2-yl]-4,4-dimethylpentanamide.

Molecular Properties

• Compound Name: N-[(2S)-1-[[(1S)-1-[5-(2,4-difluorophenyl)-1H-imidazol-2-yl]ethyl]amino]-4-[(2S)-2-methylpyrrolidin-1-yl]-1-oxopent-4-en-2-yl]-4,4-dimethylpentanamide
• PubChem CID: 142558084
• Molecular Formula: C28H39F2N5O2
• Molecular Weight: 515.65 g/mol
• Exact Mass: 515.31
• IUPAC Name: N-[(2S)-1-[[(1S)-1-[5-(2,4-difluorophenyl)-1H-imidazol-2-yl]ethyl]amino]-4-[(2S)-2-methylpyrrolidin-1-yl]-1-oxopent-4-en-2-yl]-4,4-dimethylpentanamide
• SMILES: C=C(C[C@H](NC(=O)CCC(C)(C)C)C(=O)N[C@@H](C)c1ncc(-c2ccc(F)cc2F)[nH]1)N1CCC[C@@H]1C
• InChI: InChI=1S/C28H39F2N5O2/c1-17-8-7-13-35(17)18(2)14-23(33-25(36)11-12-28(4,5)6)27(37)32-19(3)26-31-16-24(34-26)21-10-9-20(29)15-22(21)30/h9-10,15-17,19,23H,2,7-8,11-14H2,1,3-6H3,(H,31,34)(H,32,37)(H,33,36)/t17-,19-,23-/m0/s1
• InChIKey: PFHJETUESSDYST-LTMIRXACSA-N
• XLogP: 5.23
• TPSA: 90.12 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.65
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[(1S)-1-[5-(2,4-difluorophenyl)-1H-imidazol-2-yl]ethyl]amino]-4-[(2S)-2-methylpyrrolidin-1-yl]-1-oxopent-4-en-2-yl]-4,4-dimethylpentanamide?

The IUPAC name of N-[(2S)-1-[[(1S)-1-[5-(2,4-difluorophenyl)-1H-imidazol-2-yl]ethyl]amino]-4-[(2S)-2-methylpyrrolidin-1-yl]-1-oxopent-4-en-2-yl]-4,4-dimethylpentanamide (CID 142558084) is N-[(2S)-1-[[(1S)-1-[5-(2,4-difluorophenyl)-1H-imidazol-2-yl]ethyl]amino]-4-[(2S)-2-methylpyrrolidin-1-yl]-1-oxopent-4-en-2-yl]-4,4-dimethylpentanamide.

What is the SMILES notation for N-[(2S)-1-[[(1S)-1-[5-(2,4-difluorophenyl)-1H-imidazol-2-yl]ethyl]amino]-4-[(2S)-2-methylpyrrolidin-1-yl]-1-oxopent-4-en-2-yl]-4,4-dimethylpentanamide?

The canonical SMILES for N-[(2S)-1-[[(1S)-1-[5-(2,4-difluorophenyl)-1H-imidazol-2-yl]ethyl]amino]-4-[(2S)-2-methylpyrrolidin-1-yl]-1-oxopent-4-en-2-yl]-4,4-dimethylpentanamide is C=C(C[C@H](NC(=O)CCC(C)(C)C)C(=O)N[C@@H](C)c1ncc(-c2ccc(F)cc2F)[nH]1)N1CCC[C@@H]1C.

What is the InChIKey of N-[(2S)-1-[[(1S)-1-[5-(2,4-difluorophenyl)-1H-imidazol-2-yl]ethyl]amino]-4-[(2S)-2-methylpyrrolidin-1-yl]-1-oxopent-4-en-2-yl]-4,4-dimethylpentanamide?

The InChIKey is PFHJETUESSDYST-LTMIRXACSA-N. The full InChI is InChI=1S/C28H39F2N5O2/c1-17-8-7-13-35(17)18(2)14-23(33-25(36)11-12-28(4,5)6)27(37)32-19(3)26-31-16-24(34-26)21-10-9-20(29)15-22(21)30/h9-10,15-17,19,23H,2,7-8,11-14H2,1,3-6H3,(H,31,34)(H,32,37)(H,33,36)/t17-,19-,23-/m0/s1.

What are the key properties of N-[(2S)-1-[[(1S)-1-[5-(2,4-difluorophenyl)-1H-imidazol-2-yl]ethyl]amino]-4-[(2S)-2-methylpyrrolidin-1-yl]-1-oxopent-4-en-2-yl]-4,4-dimethylpentanamide?

N-[(2S)-1-[[(1S)-1-[5-(2,4-difluorophenyl)-1H-imidazol-2-yl]ethyl]amino]-4-[(2S)-2-methylpyrrolidin-1-yl]-1-oxopent-4-en-2-yl]-4,4-dimethylpentanamide has a molecular weight of 515.65 g/mol, XLogP of 5.23, 10 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-[5-(2,4-difluorophenyl)-1H-imidazol-2-yl]ethyl]amino]-4-[(2S)-2-methylpyrrolidin-1-yl]-1-oxopent-4-en-2-yl]-4,4-dimethylpentanamide is sourced from PubChem (CID 142558084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).