(2S)-4-fluoro-4-methyl-N-(1-methylsulfonyl-3-oxoazepan-4-yl)-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanamide

C28H35F4N3O6S2 — CID 11250788

About (2S)-4-fluoro-4-methyl-N-(1-methylsulfonyl-3-oxoazepan-4-yl)-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanamide

(2S)-4-fluoro-4-methyl-N-(1-methylsulfonyl-3-oxoazepan-4-yl)-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanamide (PubChem CID 11250788) has the molecular formula C28H35F4N3O6S2 and a molecular weight of 649.73 g/mol. Its IUPAC name is (2S)-4-fluoro-4-methyl-N-(1-methylsulfonyl-3-oxoazepan-4-yl)-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanamide.

Molecular Properties

• Compound Name: (2S)-4-fluoro-4-methyl-N-(1-methylsulfonyl-3-oxoazepan-4-yl)-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanamide
• PubChem CID: 11250788
• Molecular Formula: C28H35F4N3O6S2
• Molecular Weight: 649.73 g/mol
• Exact Mass: 649.19
• IUPAC Name: (2S)-4-fluoro-4-methyl-N-(1-methylsulfonyl-3-oxoazepan-4-yl)-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanamide
• SMILES: CC(C)(F)C[C@H](N[C@@H](c1ccc(-c2ccc(S(C)(=O)=O)cc2)cc1)C(F)(F)F)C(=O)NC1CCCN(S(C)(=O)=O)CC1=O
• InChI: InChI=1S/C28H35F4N3O6S2/c1-27(2,29)16-23(26(37)34-22-6-5-15-35(17-24(22)36)43(4,40)41)33-25(28(30,31)32)20-9-7-18(8-10-20)19-11-13-21(14-12-19)42(3,38)39/h7-14,22-23,25,33H,5-6,15-17H2,1-4H3,(H,34,37)/t22?,23-,25-/m0/s1
• InChIKey: DHGOFNOXPJRCPC-HPZMQGABSA-N
• XLogP: 3.57
• TPSA: 129.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	649.73
LogP ≤ 5	3.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S)-4-fluoro-4-methyl-N-(1-methylsulfonyl-3-oxoazepan-4-yl)-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanamide?

The IUPAC name of (2S)-4-fluoro-4-methyl-N-(1-methylsulfonyl-3-oxoazepan-4-yl)-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanamide (CID 11250788) is (2S)-4-fluoro-4-methyl-N-(1-methylsulfonyl-3-oxoazepan-4-yl)-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanamide.

What is the SMILES notation for (2S)-4-fluoro-4-methyl-N-(1-methylsulfonyl-3-oxoazepan-4-yl)-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanamide?

The canonical SMILES for (2S)-4-fluoro-4-methyl-N-(1-methylsulfonyl-3-oxoazepan-4-yl)-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanamide is CC(C)(F)C[C@H](N[C@@H](c1ccc(-c2ccc(S(C)(=O)=O)cc2)cc1)C(F)(F)F)C(=O)NC1CCCN(S(C)(=O)=O)CC1=O.

What is the InChIKey of (2S)-4-fluoro-4-methyl-N-(1-methylsulfonyl-3-oxoazepan-4-yl)-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanamide?

The InChIKey is DHGOFNOXPJRCPC-HPZMQGABSA-N. The full InChI is InChI=1S/C28H35F4N3O6S2/c1-27(2,29)16-23(26(37)34-22-6-5-15-35(17-24(22)36)43(4,40)41)33-25(28(30,31)32)20-9-7-18(8-10-20)19-11-13-21(14-12-19)42(3,38)39/h7-14,22-23,25,33H,5-6,15-17H2,1-4H3,(H,34,37)/t22?,23-,25-/m0/s1.

What are the key properties of (2S)-4-fluoro-4-methyl-N-(1-methylsulfonyl-3-oxoazepan-4-yl)-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanamide?

(2S)-4-fluoro-4-methyl-N-(1-methylsulfonyl-3-oxoazepan-4-yl)-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanamide has a molecular weight of 649.73 g/mol, XLogP of 3.57, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-4-fluoro-4-methyl-N-(1-methylsulfonyl-3-oxoazepan-4-yl)-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanamide is sourced from PubChem (CID 11250788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).