5-[(2S)-1-[(3S)-3-(benzenesulfonamido)-4-[[(1S)-1-[5-(2,4-difluorophenyl)-1H-imidazol-2-yl]ethyl]amino]-4-oxobutanoyl]-2-methylpiperidin-4-yl]-N-[(2S)-1-[[(1S)-1-[5-(2,4-difluorophenyl)-1H-imidazol-2-yl]ethyl]amino]-1,4-dioxo-4-[(2R)-2-(trifluoromethyl)piperidin-1-yl]butan-2-yl]-4-methylpentanamide

C54H63F7N10O7S — CID 155179369

About 5-[(2S)-1-[(3S)-3-(benzenesulfonamido)-4-[[(1S)-1-[5-(2,4-difluorophenyl)-1H-imidazol-2-yl]ethyl]amino]-4-oxobutanoyl]-2-methylpiperidin-4-yl]-N-[(2S)-1-[[(1S)-1-[5-(2,4-difluorophenyl)-1H-imidazol-2-yl]ethyl]amino]-1,4-dioxo-4-[(2R)-2-(trifluoromethyl)piperidin-1-yl]butan-2-yl]-4-methylpentanamide

5-[(2S)-1-[(3S)-3-(benzenesulfonamido)-4-[[(1S)-1-[5-(2,4-difluorophenyl)-1H-imidazol-2-yl]ethyl]amino]-4-oxobutanoyl]-2-methylpiperidin-4-yl]-N-[(2S)-1-[[(1S)-1-[5-(2,4-difluorophenyl)-1H-imidazol-2-yl]ethyl]amino]-1,4-dioxo-4-[(2R)-2-(trifluoromethyl)piperidin-1-yl]butan-2-yl]-4-methylpentanamide (PubChem CID 155179369) has the molecular formula C54H63F7N10O7S and a molecular weight of 1129.21 g/mol. Its IUPAC name is 5-[(2S)-1-[(3S)-3-(benzenesulfonamido)-4-[[(1S)-1-[5-(2,4-difluorophenyl)-1H-imidazol-2-yl]ethyl]amino]-4-oxobutanoyl]-2-methylpiperidin-4-yl]-N-[(2S)-1-[[(1S)-1-[5-(2,4-difluorophenyl)-1H-imidazol-2-yl]ethyl]amino]-1,4-dioxo-4-[(2R)-2-(trifluoromethyl)piperidin-1-yl]butan-2-yl]-4-methylpentanamide.

Molecular Properties

• Compound Name: 5-[(2S)-1-[(3S)-3-(benzenesulfonamido)-4-[[(1S)-1-[5-(2,4-difluorophenyl)-1H-imidazol-2-yl]ethyl]amino]-4-oxobutanoyl]-2-methylpiperidin-4-yl]-N-[(2S)-1-[[(1S)-1-[5-(2,4-difluorophenyl)-1H-imidazol-2-yl]ethyl]amino]-1,4-dioxo-4-[(2R)-2-(trifluoromethyl)piperidin-1-yl]butan-2-yl]-4-methylpentanamide
• PubChem CID: 155179369
• Molecular Formula: C54H63F7N10O7S
• Molecular Weight: 1129.21 g/mol
• Exact Mass: 1128.45
• IUPAC Name: 5-[(2S)-1-[(3S)-3-(benzenesulfonamido)-4-[[(1S)-1-[5-(2,4-difluorophenyl)-1H-imidazol-2-yl]ethyl]amino]-4-oxobutanoyl]-2-methylpiperidin-4-yl]-N-[(2S)-1-[[(1S)-1-[5-(2,4-difluorophenyl)-1H-imidazol-2-yl]ethyl]amino]-1,4-dioxo-4-[(2R)-2-(trifluoromethyl)piperidin-1-yl]butan-2-yl]-4-methylpentanamide
• SMILES: CC(CCC(=O)N[C@@H](CC(=O)N1CCCC[C@@H]1C(F)(F)F)C(=O)N[C@@H](C)c1ncc(-c2ccc(F)cc2F)[nH]1)CC1CCN(C(=O)C[C@H](NS(=O)(=O)c2ccccc2)C(=O)N[C@@H](C)c2ncc(-c3ccc(F)cc3F)[nH]2)[C@@H](C)C1
• InChI: InChI=1S/C54H63F7N10O7S/c1-30(13-18-47(72)66-42(26-49(74)71-20-9-8-12-46(71)54(59,60)61)52(75)64-32(3)50-62-28-44(67-50)38-16-14-35(55)24-40(38)57)22-34-19-21-70(31(2)23-34)48(73)27-43(69-79(77,78)37-10-6-5-7-11-37)53(76)65-33(4)51-63-29-45(68-51)39-17-15-36(56)25-41(39)58/h5-7,10-11,14-17,24-25,28-34,42-43,46,69H,8-9,12-13,18-23,26-27H2,1-4H3,(H,62,67)(H,63,68)(H,64,75)(H,65,76)(H,66,72)/t30?,31-,32-,33-,34?,42-,43-,46+/m0/s1
• InChIKey: FRJIJZDVYJZNHZ-AONGRZJJSA-N
• XLogP: 8.07
• TPSA: 231.45 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 21
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1129.21
LogP ≤ 5	8.07
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 5-[(2S)-1-[(3S)-3-(benzenesulfonamido)-4-[[(1S)-1-[5-(2,4-difluorophenyl)-1H-imidazol-2-yl]ethyl]amino]-4-oxobutanoyl]-2-methylpiperidin-4-yl]-N-[(2S)-1-[[(1S)-1-[5-(2,4-difluorophenyl)-1H-imidazol-2-yl]ethyl]amino]-1,4-dioxo-4-[(2R)-2-(trifluoromethyl)piperidin-1-yl]butan-2-yl]-4-methylpentanamide?

The IUPAC name of 5-[(2S)-1-[(3S)-3-(benzenesulfonamido)-4-[[(1S)-1-[5-(2,4-difluorophenyl)-1H-imidazol-2-yl]ethyl]amino]-4-oxobutanoyl]-2-methylpiperidin-4-yl]-N-[(2S)-1-[[(1S)-1-[5-(2,4-difluorophenyl)-1H-imidazol-2-yl]ethyl]amino]-1,4-dioxo-4-[(2R)-2-(trifluoromethyl)piperidin-1-yl]butan-2-yl]-4-methylpentanamide (CID 155179369) is 5-[(2S)-1-[(3S)-3-(benzenesulfonamido)-4-[[(1S)-1-[5-(2,4-difluorophenyl)-1H-imidazol-2-yl]ethyl]amino]-4-oxobutanoyl]-2-methylpiperidin-4-yl]-N-[(2S)-1-[[(1S)-1-[5-(2,4-difluorophenyl)-1H-imidazol-2-yl]ethyl]amino]-1,4-dioxo-4-[(2R)-2-(trifluoromethyl)piperidin-1-yl]butan-2-yl]-4-methylpentanamide.

What is the SMILES notation for 5-[(2S)-1-[(3S)-3-(benzenesulfonamido)-4-[[(1S)-1-[5-(2,4-difluorophenyl)-1H-imidazol-2-yl]ethyl]amino]-4-oxobutanoyl]-2-methylpiperidin-4-yl]-N-[(2S)-1-[[(1S)-1-[5-(2,4-difluorophenyl)-1H-imidazol-2-yl]ethyl]amino]-1,4-dioxo-4-[(2R)-2-(trifluoromethyl)piperidin-1-yl]butan-2-yl]-4-methylpentanamide?

The canonical SMILES for 5-[(2S)-1-[(3S)-3-(benzenesulfonamido)-4-[[(1S)-1-[5-(2,4-difluorophenyl)-1H-imidazol-2-yl]ethyl]amino]-4-oxobutanoyl]-2-methylpiperidin-4-yl]-N-[(2S)-1-[[(1S)-1-[5-(2,4-difluorophenyl)-1H-imidazol-2-yl]ethyl]amino]-1,4-dioxo-4-[(2R)-2-(trifluoromethyl)piperidin-1-yl]butan-2-yl]-4-methylpentanamide is CC(CCC(=O)N[C@@H](CC(=O)N1CCCC[C@@H]1C(F)(F)F)C(=O)N[C@@H](C)c1ncc(-c2ccc(F)cc2F)[nH]1)CC1CCN(C(=O)C[C@H](NS(=O)(=O)c2ccccc2)C(=O)N[C@@H](C)c2ncc(-c3ccc(F)cc3F)[nH]2)[C@@H](C)C1.

What is the InChIKey of 5-[(2S)-1-[(3S)-3-(benzenesulfonamido)-4-[[(1S)-1-[5-(2,4-difluorophenyl)-1H-imidazol-2-yl]ethyl]amino]-4-oxobutanoyl]-2-methylpiperidin-4-yl]-N-[(2S)-1-[[(1S)-1-[5-(2,4-difluorophenyl)-1H-imidazol-2-yl]ethyl]amino]-1,4-dioxo-4-[(2R)-2-(trifluoromethyl)piperidin-1-yl]butan-2-yl]-4-methylpentanamide?

The InChIKey is FRJIJZDVYJZNHZ-AONGRZJJSA-N. The full InChI is InChI=1S/C54H63F7N10O7S/c1-30(13-18-47(72)66-42(26-49(74)71-20-9-8-12-46(71)54(59,60)61)52(75)64-32(3)50-62-28-44(67-50)38-16-14-35(55)24-40(38)57)22-34-19-21-70(31(2)23-34)48(73)27-43(69-79(77,78)37-10-6-5-7-11-37)53(76)65-33(4)51-63-29-45(68-51)39-17-15-36(56)25-41(39)58/h5-7,10-11,14-17,24-25,28-34,42-43,46,69H,8-9,12-13,18-23,26-27H2,1-4H3,(H,62,67)(H,63,68)(H,64,75)(H,65,76)(H,66,72)/t30?,31-,32-,33-,34?,42-,43-,46+/m0/s1.

What are the key properties of 5-[(2S)-1-[(3S)-3-(benzenesulfonamido)-4-[[(1S)-1-[5-(2,4-difluorophenyl)-1H-imidazol-2-yl]ethyl]amino]-4-oxobutanoyl]-2-methylpiperidin-4-yl]-N-[(2S)-1-[[(1S)-1-[5-(2,4-difluorophenyl)-1H-imidazol-2-yl]ethyl]amino]-1,4-dioxo-4-[(2R)-2-(trifluoromethyl)piperidin-1-yl]butan-2-yl]-4-methylpentanamide?

5-[(2S)-1-[(3S)-3-(benzenesulfonamido)-4-[[(1S)-1-[5-(2,4-difluorophenyl)-1H-imidazol-2-yl]ethyl]amino]-4-oxobutanoyl]-2-methylpiperidin-4-yl]-N-[(2S)-1-[[(1S)-1-[5-(2,4-difluorophenyl)-1H-imidazol-2-yl]ethyl]amino]-1,4-dioxo-4-[(2R)-2-(trifluoromethyl)piperidin-1-yl]butan-2-yl]-4-methylpentanamide has a molecular weight of 1129.21 g/mol, XLogP of 8.07, 21 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(2S)-1-[(3S)-3-(benzenesulfonamido)-4-[[(1S)-1-[5-(2,4-difluorophenyl)-1H-imidazol-2-yl]ethyl]amino]-4-oxobutanoyl]-2-methylpiperidin-4-yl]-N-[(2S)-1-[[(1S)-1-[5-(2,4-difluorophenyl)-1H-imidazol-2-yl]ethyl]amino]-1,4-dioxo-4-[(2R)-2-(trifluoromethyl)piperidin-1-yl]butan-2-yl]-4-methylpentanamide is sourced from PubChem (CID 155179369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).