N-[(2S)-1-[[(1S)-1-[5-(2,4-difluorophenyl)-1H-imidazol-2-yl]ethyl]amino]-4-[(3S)-3-methylmorpholin-4-yl]-1,4-dioxobutan-2-yl]-4-methylpentanamide

C26H35F2N5O4 — CID 138545114

About N-[(2S)-1-[[(1S)-1-[5-(2,4-difluorophenyl)-1H-imidazol-2-yl]ethyl]amino]-4-[(3S)-3-methylmorpholin-4-yl]-1,4-dioxobutan-2-yl]-4-methylpentanamide

N-[(2S)-1-[[(1S)-1-[5-(2,4-difluorophenyl)-1H-imidazol-2-yl]ethyl]amino]-4-[(3S)-3-methylmorpholin-4-yl]-1,4-dioxobutan-2-yl]-4-methylpentanamide (PubChem CID 138545114) has the molecular formula C26H35F2N5O4 and a molecular weight of 519.59 g/mol. Its IUPAC name is N-[(2S)-1-[[(1S)-1-[5-(2,4-difluorophenyl)-1H-imidazol-2-yl]ethyl]amino]-4-[(3S)-3-methylmorpholin-4-yl]-1,4-dioxobutan-2-yl]-4-methylpentanamide.

Molecular Properties

• Compound Name: N-[(2S)-1-[[(1S)-1-[5-(2,4-difluorophenyl)-1H-imidazol-2-yl]ethyl]amino]-4-[(3S)-3-methylmorpholin-4-yl]-1,4-dioxobutan-2-yl]-4-methylpentanamide
• PubChem CID: 138545114
• Molecular Formula: C26H35F2N5O4
• Molecular Weight: 519.59 g/mol
• Exact Mass: 519.27
• IUPAC Name: N-[(2S)-1-[[(1S)-1-[5-(2,4-difluorophenyl)-1H-imidazol-2-yl]ethyl]amino]-4-[(3S)-3-methylmorpholin-4-yl]-1,4-dioxobutan-2-yl]-4-methylpentanamide
• SMILES: CC(C)CCC(=O)N[C@@H](CC(=O)N1CCOC[C@@H]1C)C(=O)N[C@@H](C)c1ncc(-c2ccc(F)cc2F)[nH]1
• InChI: InChI=1S/C26H35F2N5O4/c1-15(2)5-8-23(34)31-21(12-24(35)33-9-10-37-14-16(33)3)26(36)30-17(4)25-29-13-22(32-25)19-7-6-18(27)11-20(19)28/h6-7,11,13,15-17,21H,5,8-10,12,14H2,1-4H3,(H,29,32)(H,30,36)(H,31,34)/t16-,17-,21-/m0/s1
• InChIKey: LJZBHZANXFASOK-FIKGOQFSSA-N
• XLogP: 3.09
• TPSA: 116.42 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.59
LogP ≤ 5	3.09
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

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-[(3S)-3-methylmorpholin-4-yl]-1,4-dioxobutan-2-yl]-4-methylpentanamide?

The IUPAC name of N-[(2S)-1-[[(1S)-1-[5-(2,4-difluorophenyl)-1H-imidazol-2-yl]ethyl]amino]-4-[(3S)-3-methylmorpholin-4-yl]-1,4-dioxobutan-2-yl]-4-methylpentanamide (CID 138545114) is N-[(2S)-1-[[(1S)-1-[5-(2,4-difluorophenyl)-1H-imidazol-2-yl]ethyl]amino]-4-[(3S)-3-methylmorpholin-4-yl]-1,4-dioxobutan-2-yl]-4-methylpentanamide.

What is the SMILES notation for N-[(2S)-1-[[(1S)-1-[5-(2,4-difluorophenyl)-1H-imidazol-2-yl]ethyl]amino]-4-[(3S)-3-methylmorpholin-4-yl]-1,4-dioxobutan-2-yl]-4-methylpentanamide?

The canonical SMILES for N-[(2S)-1-[[(1S)-1-[5-(2,4-difluorophenyl)-1H-imidazol-2-yl]ethyl]amino]-4-[(3S)-3-methylmorpholin-4-yl]-1,4-dioxobutan-2-yl]-4-methylpentanamide is CC(C)CCC(=O)N[C@@H](CC(=O)N1CCOC[C@@H]1C)C(=O)N[C@@H](C)c1ncc(-c2ccc(F)cc2F)[nH]1.

What is the InChIKey of N-[(2S)-1-[[(1S)-1-[5-(2,4-difluorophenyl)-1H-imidazol-2-yl]ethyl]amino]-4-[(3S)-3-methylmorpholin-4-yl]-1,4-dioxobutan-2-yl]-4-methylpentanamide?

The InChIKey is LJZBHZANXFASOK-FIKGOQFSSA-N. The full InChI is InChI=1S/C26H35F2N5O4/c1-15(2)5-8-23(34)31-21(12-24(35)33-9-10-37-14-16(33)3)26(36)30-17(4)25-29-13-22(32-25)19-7-6-18(27)11-20(19)28/h6-7,11,13,15-17,21H,5,8-10,12,14H2,1-4H3,(H,29,32)(H,30,36)(H,31,34)/t16-,17-,21-/m0/s1.

What are the key properties of N-[(2S)-1-[[(1S)-1-[5-(2,4-difluorophenyl)-1H-imidazol-2-yl]ethyl]amino]-4-[(3S)-3-methylmorpholin-4-yl]-1,4-dioxobutan-2-yl]-4-methylpentanamide?

N-[(2S)-1-[[(1S)-1-[5-(2,4-difluorophenyl)-1H-imidazol-2-yl]ethyl]amino]-4-[(3S)-3-methylmorpholin-4-yl]-1,4-dioxobutan-2-yl]-4-methylpentanamide has a molecular weight of 519.59 g/mol, XLogP of 3.09, 10 rotatable bonds, 3 hydrogen bond donors, and 5 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-[(3S)-3-methylmorpholin-4-yl]-1,4-dioxobutan-2-yl]-4-methylpentanamide is sourced from PubChem (CID 138545114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).