methyl (2S)-3-[4-[3-(dimethylamino)propyl-(trifluoromethylsulfonyl)amino]phenyl]-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoate

C28H37F3N4O7S2 — CID 18338274

About methyl (2S)-3-[4-[3-(dimethylamino)propyl-(trifluoromethylsulfonyl)amino]phenyl]-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoate

methyl (2S)-3-[4-[3-(dimethylamino)propyl-(trifluoromethylsulfonyl)amino]phenyl]-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoate (PubChem CID 18338274) has the molecular formula C28H37F3N4O7S2 and a molecular weight of 662.75 g/mol. Its IUPAC name is methyl (2S)-3-[4-[3-(dimethylamino)propyl-(trifluoromethylsulfonyl)amino]phenyl]-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoate.

Molecular Properties

• Compound Name: methyl (2S)-3-[4-[3-(dimethylamino)propyl-(trifluoromethylsulfonyl)amino]phenyl]-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoate
• PubChem CID: 18338274
• Molecular Formula: C28H37F3N4O7S2
• Molecular Weight: 662.75 g/mol
• Exact Mass: 662.21
• IUPAC Name: methyl (2S)-3-[4-[3-(dimethylamino)propyl-(trifluoromethylsulfonyl)amino]phenyl]-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoate
• SMILES: COC(=O)[C@H](Cc1ccc(N(CCCN(C)C)S(=O)(=O)C(F)(F)F)cc1)NC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc(C)cc1
• InChI: InChI=1S/C28H37F3N4O7S2/c1-20-8-14-23(15-9-20)43(38,39)35-17-5-7-25(35)26(36)32-24(27(37)42-4)19-21-10-12-22(13-11-21)34(18-6-16-33(2)3)44(40,41)28(29,30)31/h8-15,24-25H,5-7,16-19H2,1-4H3,(H,32,36)/t24-,25-/m0/s1
• InChIKey: XOZWMTJXHZXDTH-DQEYMECFSA-N
• XLogP: 2.66
• TPSA: 133.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	662.75
LogP ≤ 5	2.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-[4-[3-(dimethylamino)propyl-(trifluoromethylsulfonyl)amino]phenyl]-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoate?

The IUPAC name of methyl (2S)-3-[4-[3-(dimethylamino)propyl-(trifluoromethylsulfonyl)amino]phenyl]-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoate (CID 18338274) is methyl (2S)-3-[4-[3-(dimethylamino)propyl-(trifluoromethylsulfonyl)amino]phenyl]-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoate.

What is the SMILES notation for methyl (2S)-3-[4-[3-(dimethylamino)propyl-(trifluoromethylsulfonyl)amino]phenyl]-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoate?

The canonical SMILES for methyl (2S)-3-[4-[3-(dimethylamino)propyl-(trifluoromethylsulfonyl)amino]phenyl]-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoate is COC(=O)[C@H](Cc1ccc(N(CCCN(C)C)S(=O)(=O)C(F)(F)F)cc1)NC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc(C)cc1.

What is the InChIKey of methyl (2S)-3-[4-[3-(dimethylamino)propyl-(trifluoromethylsulfonyl)amino]phenyl]-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoate?

The InChIKey is XOZWMTJXHZXDTH-DQEYMECFSA-N. The full InChI is InChI=1S/C28H37F3N4O7S2/c1-20-8-14-23(15-9-20)43(38,39)35-17-5-7-25(35)26(36)32-24(27(37)42-4)19-21-10-12-22(13-11-21)34(18-6-16-33(2)3)44(40,41)28(29,30)31/h8-15,24-25H,5-7,16-19H2,1-4H3,(H,32,36)/t24-,25-/m0/s1.

What are the key properties of methyl (2S)-3-[4-[3-(dimethylamino)propyl-(trifluoromethylsulfonyl)amino]phenyl]-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoate?

methyl (2S)-3-[4-[3-(dimethylamino)propyl-(trifluoromethylsulfonyl)amino]phenyl]-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoate has a molecular weight of 662.75 g/mol, XLogP of 2.66, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-3-[4-[3-(dimethylamino)propyl-(trifluoromethylsulfonyl)amino]phenyl]-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoate is sourced from PubChem (CID 18338274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).