ethyl 4-[[(2S)-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanoyl]amino]-3-oxopiperidine-1-carboxylate

C29H35F4N3O6S — CID 11157920

About ethyl 4-[[(2S)-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanoyl]amino]-3-oxopiperidine-1-carboxylate

ethyl 4-[[(2S)-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanoyl]amino]-3-oxopiperidine-1-carboxylate (PubChem CID 11157920) has the molecular formula C29H35F4N3O6S and a molecular weight of 629.67 g/mol. Its IUPAC name is ethyl 4-[[(2S)-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanoyl]amino]-3-oxopiperidine-1-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-[[(2S)-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanoyl]amino]-3-oxopiperidine-1-carboxylate
• PubChem CID: 11157920
• Molecular Formula: C29H35F4N3O6S
• Molecular Weight: 629.67 g/mol
• Exact Mass: 629.22
• IUPAC Name: ethyl 4-[[(2S)-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanoyl]amino]-3-oxopiperidine-1-carboxylate
• SMILES: CCOC(=O)N1CCC(NC(=O)[C@H](CC(C)(C)F)N[C@@H](c2ccc(-c3ccc(S(C)(=O)=O)cc3)cc2)C(F)(F)F)C(=O)C1
• InChI: InChI=1S/C29H35F4N3O6S/c1-5-42-27(39)36-15-14-22(24(37)17-36)35-26(38)23(16-28(2,3)30)34-25(29(31,32)33)20-8-6-18(7-9-20)19-10-12-21(13-11-19)43(4,40)41/h6-13,22-23,25,34H,5,14-17H2,1-4H3,(H,35,38)/t22?,23-,25-/m0/s1
• InChIKey: OUODUBFMKMOEMG-HPZMQGABSA-N
• XLogP: 4.37
• TPSA: 121.88 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	629.67
LogP ≤ 5	4.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[(2S)-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanoyl]amino]-3-oxopiperidine-1-carboxylate?

The IUPAC name of ethyl 4-[[(2S)-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanoyl]amino]-3-oxopiperidine-1-carboxylate (CID 11157920) is ethyl 4-[[(2S)-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanoyl]amino]-3-oxopiperidine-1-carboxylate.

What is the SMILES notation for ethyl 4-[[(2S)-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanoyl]amino]-3-oxopiperidine-1-carboxylate?

The canonical SMILES for ethyl 4-[[(2S)-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanoyl]amino]-3-oxopiperidine-1-carboxylate is CCOC(=O)N1CCC(NC(=O)[C@H](CC(C)(C)F)N[C@@H](c2ccc(-c3ccc(S(C)(=O)=O)cc3)cc2)C(F)(F)F)C(=O)C1.

What is the InChIKey of ethyl 4-[[(2S)-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanoyl]amino]-3-oxopiperidine-1-carboxylate?

The InChIKey is OUODUBFMKMOEMG-HPZMQGABSA-N. The full InChI is InChI=1S/C29H35F4N3O6S/c1-5-42-27(39)36-15-14-22(24(37)17-36)35-26(38)23(16-28(2,3)30)34-25(29(31,32)33)20-8-6-18(7-9-20)19-10-12-21(13-11-19)43(4,40)41/h6-13,22-23,25,34H,5,14-17H2,1-4H3,(H,35,38)/t22?,23-,25-/m0/s1.

What are the key properties of ethyl 4-[[(2S)-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanoyl]amino]-3-oxopiperidine-1-carboxylate?

ethyl 4-[[(2S)-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanoyl]amino]-3-oxopiperidine-1-carboxylate has a molecular weight of 629.67 g/mol, XLogP of 4.37, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[[(2S)-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanoyl]amino]-3-oxopiperidine-1-carboxylate is sourced from PubChem (CID 11157920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).