(2S)-5-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-5-oxo-2-[(4-phenylphenyl)sulfonylamino]pentanoic acid

C26H22F6N2O5S — CID 127043503

IUPAC(2S)-5-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-5-oxo-2-[(4-phenylphenyl)sulfonylamino]pentanoic acid
SMILESO=C(CC[C@H](NS(=O)(=O)c1ccc(-c2ccccc2)cc1)C(=O)O)NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C26H22F6N2O5S/c27-25(28,29)19-12-16(13-20(14-19)26(30,31)32)15-33-23(35)11-10-22(24(36)37)34-40(38,39)21-8-6-18(7-9-21)17-4-2-1-3-5-17/h1-9,12-14,22,34H,10-11,15H2,(H,33,35)(H,36,37)/t22-/m0/s1
InChIKeyLAWJVQIYGPZMHA-QFIPXVFZSA-N
MW588.53 g/mol
LogP5.22
Rot. Bonds10

About (2S)-5-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-5-oxo-2-[(4-phenylphenyl)sulfonylamino]pentanoic acid

(2S)-5-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-5-oxo-2-[(4-phenylphenyl)sulfonylamino]pentanoic acid (PubChem CID 127043503) has the molecular formula C26H22F6N2O5S and a molecular weight of 588.53 g/mol. Its IUPAC name is (2S)-5-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-5-oxo-2-[(4-phenylphenyl)sulfonylamino]pentanoic acid.

Molecular Properties

Compound Name(2S)-5-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-5-oxo-2-[(4-phenylphenyl)sulfonylamino]pentanoic acid
PubChem CID127043503
Molecular FormulaC26H22F6N2O5S
Molecular Weight588.53 g/mol
Exact Mass588.12
IUPAC Name(2S)-5-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-5-oxo-2-[(4-phenylphenyl)sulfonylamino]pentanoic acid
SMILESO=C(CC[C@H](NS(=O)(=O)c1ccc(-c2ccccc2)cc1)C(=O)O)NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C26H22F6N2O5S/c27-25(28,29)19-12-16(13-20(14-19)26(30,31)32)15-33-23(35)11-10-22(24(36)37)34-40(38,39)21-8-6-18(7-9-21)17-4-2-1-3-5-17/h1-9,12-14,22,34H,10-11,15H2,(H,33,35)(H,36,37)/t22-/m0/s1
InChIKeyLAWJVQIYGPZMHA-QFIPXVFZSA-N
XLogP5.22
TPSA112.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.53
LogP ≤ 55.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (2S)-5-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-5-oxo-2-[(4-phenylphenyl)sulfonylamino]pentanoic acid with MolForge

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Related Compounds

5-(Benzylamino)-5-oxo-2-[(4-phenylphenyl)sulfonylamino]pentanoic acid
CID 168276868
5-(Ethylamino)-5-oxo-2-[(4-phenylphenyl)sulfonylamino]pentanoic acid
CID 168294234
(2S)-5-anilino-5-oxo-2-[(4-phenylphenyl)sulfonylamino]pentanoic acid
CID 59910477
(2S)-5-[(4-chlorophenyl)methylamino]-5-oxo-2-[(4-phenylphenyl)sulfonylamino]pentanoic acid
CID 127043504
(2S)-5-[(2-chlorophenyl)methylamino]-5-oxo-2-[(4-phenylphenyl)sulfonylamino]pentanoic acid
CID 127043505
(2S)-5-[(4-fluorophenyl)methylamino]-5-oxo-2-[(4-phenylphenyl)sulfonylamino]pentanoic acid
CID 127043506
(2S)-5-oxo-5-(2-phenylethylamino)-2-[(4-phenylphenyl)sulfonylamino]pentanoic acid
CID 127044036
(2S)-5-(benzylamino)-2-[[4-(4-bromophenyl)phenyl]sulfonylamino]-5-oxopentanoic acid
CID 127044039
(2S)-5-oxo-2-[(4-phenylphenyl)sulfonylamino]-5-(propylamino)pentanoic acid
CID 127044139
(2S)-5-(butylamino)-5-oxo-2-[(4-phenylphenyl)sulfonylamino]pentanoic acid
CID 127044462
(2S)-5-(2-methylpropylamino)-5-oxo-2-[(4-phenylphenyl)sulfonylamino]pentanoic acid
CID 127044649
(2S)-5-(tert-butylamino)-5-oxo-2-[(4-phenylphenyl)sulfonylamino]pentanoic acid
CID 127044650

Frequently Asked Questions

What is the IUPAC name of (2S)-5-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-5-oxo-2-[(4-phenylphenyl)sulfonylamino]pentanoic acid?
The IUPAC name of (2S)-5-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-5-oxo-2-[(4-phenylphenyl)sulfonylamino]pentanoic acid (CID 127043503) is (2S)-5-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-5-oxo-2-[(4-phenylphenyl)sulfonylamino]pentanoic acid.
What is the SMILES notation for (2S)-5-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-5-oxo-2-[(4-phenylphenyl)sulfonylamino]pentanoic acid?
The canonical SMILES for (2S)-5-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-5-oxo-2-[(4-phenylphenyl)sulfonylamino]pentanoic acid is O=C(CC[C@H](NS(=O)(=O)c1ccc(-c2ccccc2)cc1)C(=O)O)NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of (2S)-5-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-5-oxo-2-[(4-phenylphenyl)sulfonylamino]pentanoic acid?
The InChIKey is LAWJVQIYGPZMHA-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H22F6N2O5S/c27-25(28,29)19-12-16(13-20(14-19)26(30,31)32)15-33-23(35)11-10-22(24(36)37)34-40(38,39)21-8-6-18(7-9-21)17-4-2-1-3-5-17/h1-9,12-14,22,34H,10-11,15H2,(H,33,35)(H,36,37)/t22-/m0/s1.
What are the key properties of (2S)-5-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-5-oxo-2-[(4-phenylphenyl)sulfonylamino]pentanoic acid?
(2S)-5-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-5-oxo-2-[(4-phenylphenyl)sulfonylamino]pentanoic acid has a molecular weight of 588.53 g/mol, XLogP of 5.22, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-5-oxo-2-[(4-phenylphenyl)sulfonylamino]pentanoic acid is sourced from PubChem (CID 127043503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).