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

C28H37F3N4O7S2 — CID 18338274

IUPACmethyl (2S)-3-[4-[3-(dimethylamino)propyl-(trifluoromethylsulfonyl)amino]phenyl]-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoate
SMILESCOC(=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
InChIInChI=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
InChIKeyXOZWMTJXHZXDTH-DQEYMECFSA-N
MW662.75 g/mol
LogP2.66
Rot. Bonds13

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 Namemethyl (2S)-3-[4-[3-(dimethylamino)propyl-(trifluoromethylsulfonyl)amino]phenyl]-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoate
PubChem CID18338274
Molecular FormulaC28H37F3N4O7S2
Molecular Weight662.75 g/mol
Exact Mass662.21
IUPAC Namemethyl (2S)-3-[4-[3-(dimethylamino)propyl-(trifluoromethylsulfonyl)amino]phenyl]-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoate
SMILESCOC(=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
InChIInChI=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
InChIKeyXOZWMTJXHZXDTH-DQEYMECFSA-N
XLogP2.66
TPSA133.40 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500662.75
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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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).