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

C24H24F6N4O6S — CID 23636253

IUPAC(2S)-3-(benzylcarbamoylamino)-2-[[(2S)-1-[3,5-bis(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid
SMILESO=C(NCc1ccccc1)NC[C@H](NC(=O)[C@@H]1CCCN1S(=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)/t18-,19-/m0/s1
InChIKeyCDBWTGDLAMALKH-OALUTQOASA-N
MW610.53 g/mol
LogP2.95
Rot. Bonds9

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

(2S)-3-(benzylcarbamoylamino)-2-[[(2S)-1-[3,5-bis(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid (PubChem CID 23636253) has the molecular formula C24H24F6N4O6S and a molecular weight of 610.53 g/mol. Its IUPAC name is (2S)-3-(benzylcarbamoylamino)-2-[[(2S)-1-[3,5-bis(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-(benzylcarbamoylamino)-2-[[(2S)-1-[3,5-bis(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid
PubChem CID23636253
Molecular FormulaC24H24F6N4O6S
Molecular Weight610.53 g/mol
Exact Mass610.13
IUPAC Name(2S)-3-(benzylcarbamoylamino)-2-[[(2S)-1-[3,5-bis(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid
SMILESO=C(NCc1ccccc1)NC[C@H](NC(=O)[C@@H]1CCCN1S(=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)/t18-,19-/m0/s1
InChIKeyCDBWTGDLAMALKH-OALUTQOASA-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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Frequently Asked Questions

What is the IUPAC name of (2S)-3-(benzylcarbamoylamino)-2-[[(2S)-1-[3,5-bis(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid?
The IUPAC name of (2S)-3-(benzylcarbamoylamino)-2-[[(2S)-1-[3,5-bis(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid (CID 23636253) is (2S)-3-(benzylcarbamoylamino)-2-[[(2S)-1-[3,5-bis(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid.
What is the SMILES notation for (2S)-3-(benzylcarbamoylamino)-2-[[(2S)-1-[3,5-bis(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid?
The canonical SMILES for (2S)-3-(benzylcarbamoylamino)-2-[[(2S)-1-[3,5-bis(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid is O=C(NCc1ccccc1)NC[C@H](NC(=O)[C@@H]1CCCN1S(=O)(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)O.
What is the InChIKey of (2S)-3-(benzylcarbamoylamino)-2-[[(2S)-1-[3,5-bis(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid?
The InChIKey is CDBWTGDLAMALKH-OALUTQOASA-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)/t18-,19-/m0/s1.
What are the key properties of (2S)-3-(benzylcarbamoylamino)-2-[[(2S)-1-[3,5-bis(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid?
(2S)-3-(benzylcarbamoylamino)-2-[[(2S)-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 (2S)-3-(benzylcarbamoylamino)-2-[[(2S)-1-[3,5-bis(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid is sourced from PubChem (CID 23636253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).