3-(benzylcarbamoylamino)-2-[[1-[3,5-bis(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid

C24H24F6N4O6S — CID 11990269

IUPAC3-(benzylcarbamoylamino)-2-[[1-[3,5-bis(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid
SMILESO=C(NCc1ccccc1)NCC(NC(=O)C1CCCN1S(=O)(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)O
InChIInChI=1S/C24H24F6N4O6S/c25-23(26,27)15-9-16(24(28,29)30)11-17(10-15)41(39,40)34-8-4-7-19(34)20(35)33-18(21(36)37)13-32-22(38)31-12-14-5-2-1-3-6-14/h1-3,5-6,9-11,18-19H,4,7-8,12-13H2,(H,33,35)(H,36,37)(H2,31,32,38)
InChIKeyCDBWTGDLAMALKH-UHFFFAOYSA-N
MW610.53 g/mol
LogP2.95
Rot. Bonds9

About 3-(benzylcarbamoylamino)-2-[[1-[3,5-bis(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid

3-(benzylcarbamoylamino)-2-[[1-[3,5-bis(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid (PubChem CID 11990269) has the molecular formula C24H24F6N4O6S and a molecular weight of 610.53 g/mol. Its IUPAC name is 3-(benzylcarbamoylamino)-2-[[1-[3,5-bis(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name3-(benzylcarbamoylamino)-2-[[1-[3,5-bis(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid
PubChem CID11990269
Molecular FormulaC24H24F6N4O6S
Molecular Weight610.53 g/mol
Exact Mass610.13
IUPAC Name3-(benzylcarbamoylamino)-2-[[1-[3,5-bis(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid
SMILESO=C(NCc1ccccc1)NCC(NC(=O)C1CCCN1S(=O)(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)O
InChIInChI=1S/C24H24F6N4O6S/c25-23(26,27)15-9-16(24(28,29)30)11-17(10-15)41(39,40)34-8-4-7-19(34)20(35)33-18(21(36)37)13-32-22(38)31-12-14-5-2-1-3-6-14/h1-3,5-6,9-11,18-19H,4,7-8,12-13H2,(H,33,35)(H,36,37)(H2,31,32,38)
InChIKeyCDBWTGDLAMALKH-UHFFFAOYSA-N
XLogP2.95
TPSA144.91 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500610.53
LogP ≤ 52.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

3-(benzylcarbamoylamino)-2-[[1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid
CID 11989897
2-[[1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]-3-(hydrazinecarbonylamino)propanoic acid
CID 138611847
3-(6-aminohexylcarbamoylamino)-2-[[(2S)-1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]propanoic acid
CID 138611813
3-(5-aminopentylcarbamoylamino)-2-[[1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]propanoic acid
CID 138611850
3-[(2-aminoacetyl)amino]-2-[[1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]propanoic acid
CID 138611801
2-[[(2S)-1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]-3-[6-(diaminomethylideneamino)hexylcarbamoylamino]propanoic acid
CID 138611805
2-[[1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]-3-[5-(diaminomethylideneamino)pentylcarbamoylamino]propanoic acid
CID 131977626
(2S)-3-amino-2-[[(2S)-1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]propanoic acid
CID 131965367
1-(benzenesulfonyl)-N-benzylpiperidine-2-carboxamide
CID 4320284
(2S)-N-benzyl-1-naphthalen-2-ylsulfonylpyrrolidine-2-carboxamide
CID 7421735
(2S)-2-[[(2S)-1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid
CID 12968250
(2S)-N-benzyl-1-(3,4-dimethylphenyl)sulfonylpyrrolidine-2-carboxamide
CID 110286168

Frequently Asked Questions

What is the IUPAC name of 3-(benzylcarbamoylamino)-2-[[1-[3,5-bis(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid?
The IUPAC name of 3-(benzylcarbamoylamino)-2-[[1-[3,5-bis(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid (CID 11990269) is 3-(benzylcarbamoylamino)-2-[[1-[3,5-bis(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid.
What is the SMILES notation for 3-(benzylcarbamoylamino)-2-[[1-[3,5-bis(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid?
The canonical SMILES for 3-(benzylcarbamoylamino)-2-[[1-[3,5-bis(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid is O=C(NCc1ccccc1)NCC(NC(=O)C1CCCN1S(=O)(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)O.
What is the InChIKey of 3-(benzylcarbamoylamino)-2-[[1-[3,5-bis(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid?
The InChIKey is CDBWTGDLAMALKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F6N4O6S/c25-23(26,27)15-9-16(24(28,29)30)11-17(10-15)41(39,40)34-8-4-7-19(34)20(35)33-18(21(36)37)13-32-22(38)31-12-14-5-2-1-3-6-14/h1-3,5-6,9-11,18-19H,4,7-8,12-13H2,(H,33,35)(H,36,37)(H2,31,32,38).
What are the key properties of 3-(benzylcarbamoylamino)-2-[[1-[3,5-bis(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid?
3-(benzylcarbamoylamino)-2-[[1-[3,5-bis(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid has a molecular weight of 610.53 g/mol, XLogP of 2.95, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzylcarbamoylamino)-2-[[1-[3,5-bis(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid is sourced from PubChem (CID 11990269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).