(2S)-N-[(1S)-1-cyano-3-methylsulfanylpropyl]-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanamide

C26H32F3N3O3S2 — CID 15985701

IUPAC(2S)-N-[(1S)-1-cyano-3-methylsulfanylpropyl]-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanamide
SMILESCSCC[C@@H](C#N)NC(=O)[C@H](CC(C)C)N[C@@H](c1ccc(-c2ccc(S(C)(=O)=O)cc2)cc1)C(F)(F)F
InChIInChI=1S/C26H32F3N3O3S2/c1-17(2)15-23(25(33)31-21(16-30)13-14-36-3)32-24(26(27,28)29)20-7-5-18(6-8-20)19-9-11-22(12-10-19)37(4,34)35/h5-12,17,21,23-24,32H,13-15H2,1-4H3,(H,31,33)/t21-,23-,24-/m0/s1
InChIKeyMFZUDZZZBBKNSL-XWGVYQGASA-N
MW555.69 g/mol
LogP5.13
Rot. Bonds12

About (2S)-N-[(1S)-1-cyano-3-methylsulfanylpropyl]-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanamide

(2S)-N-[(1S)-1-cyano-3-methylsulfanylpropyl]-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanamide (PubChem CID 15985701) has the molecular formula C26H32F3N3O3S2 and a molecular weight of 555.69 g/mol. Its IUPAC name is (2S)-N-[(1S)-1-cyano-3-methylsulfanylpropyl]-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanamide.

Molecular Properties

Compound Name(2S)-N-[(1S)-1-cyano-3-methylsulfanylpropyl]-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanamide
PubChem CID15985701
Molecular FormulaC26H32F3N3O3S2
Molecular Weight555.69 g/mol
Exact Mass555.18
IUPAC Name(2S)-N-[(1S)-1-cyano-3-methylsulfanylpropyl]-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanamide
SMILESCSCC[C@@H](C#N)NC(=O)[C@H](CC(C)C)N[C@@H](c1ccc(-c2ccc(S(C)(=O)=O)cc2)cc1)C(F)(F)F
InChIInChI=1S/C26H32F3N3O3S2/c1-17(2)15-23(25(33)31-21(16-30)13-14-36-3)32-24(26(27,28)29)20-7-5-18(6-8-20)19-9-11-22(12-10-19)37(4,34)35/h5-12,17,21,23-24,32H,13-15H2,1-4H3,(H,31,33)/t21-,23-,24-/m0/s1
InChIKeyMFZUDZZZBBKNSL-XWGVYQGASA-N
XLogP5.13
TPSA99.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.69
LogP ≤ 55.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2S)-N-[(1S)-1-cyano-3-methylsulfanylpropyl]-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanamide with MolForge

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Related Compounds

Odanacatib
CID 10152654
L-873724
CID 9913088
(2S)-N-(cyanomethyl)-4-methyl-2-{[(1S)-2,2,2-trifluoro-1-{4-[4-(methylsulfanyl)phenyl]phenyl}ethyl]amino}pentanamide
CID 10173731
(2S)-N-(cyanomethyl)-4-methyl-2-{[(1S)-2,2,2-trifluoro-1-[4-(4-sulfamoylphenyl)phenyl]ethyl]amino}pentanamide
CID 10238903
Trifluoroethylamine inhibitor, 1
CID 11283555
Trifluoroethylamine inhibitor, 19
CID 23648289
(2S)-N-(cyanomethyl)-4-methyl-2-{[(1S)-2,2,2-trifluoro-1-[4-(3-methanesulfonylphenyl)phenyl]ethyl]amino}pentanamide
CID 23648303
Trifluoroethylamine inhibitor, 5
CID 23648280
Trifluoroethylamine inhibitor, 18
CID 23648288
(2S)-N-(cyanomethyl)-4-methyl-2-{[(1S)-2,2,2-trifluoro-1-{4-[4-(4-methanesulfonylphenyl)phenyl]phenyl}ethyl]amino}pentanamide
CID 23648308
(2S)-N-(1-cyanocyclopropyl)-2-[[(1S)-2,2-difluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]-4-fluoro-4-methylpentanamide
CID 11670661
(2S)-N-[cyano(phenyl)methyl]-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanamide
CID 15985697

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1S)-1-cyano-3-methylsulfanylpropyl]-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanamide?
The IUPAC name of (2S)-N-[(1S)-1-cyano-3-methylsulfanylpropyl]-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanamide (CID 15985701) is (2S)-N-[(1S)-1-cyano-3-methylsulfanylpropyl]-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanamide.
What is the SMILES notation for (2S)-N-[(1S)-1-cyano-3-methylsulfanylpropyl]-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanamide?
The canonical SMILES for (2S)-N-[(1S)-1-cyano-3-methylsulfanylpropyl]-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanamide is CSCC[C@@H](C#N)NC(=O)[C@H](CC(C)C)N[C@@H](c1ccc(-c2ccc(S(C)(=O)=O)cc2)cc1)C(F)(F)F.
What is the InChIKey of (2S)-N-[(1S)-1-cyano-3-methylsulfanylpropyl]-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanamide?
The InChIKey is MFZUDZZZBBKNSL-XWGVYQGASA-N. The full InChI is InChI=1S/C26H32F3N3O3S2/c1-17(2)15-23(25(33)31-21(16-30)13-14-36-3)32-24(26(27,28)29)20-7-5-18(6-8-20)19-9-11-22(12-10-19)37(4,34)35/h5-12,17,21,23-24,32H,13-15H2,1-4H3,(H,31,33)/t21-,23-,24-/m0/s1.
What are the key properties of (2S)-N-[(1S)-1-cyano-3-methylsulfanylpropyl]-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanamide?
(2S)-N-[(1S)-1-cyano-3-methylsulfanylpropyl]-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanamide has a molecular weight of 555.69 g/mol, XLogP of 5.13, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(1S)-1-cyano-3-methylsulfanylpropyl]-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanamide is sourced from PubChem (CID 15985701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).