(2S)-N-(cyanomethyl)-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(2-methoxy-4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanamide

C24H28F3N3O4S — CID 87345585

IUPAC(2S)-N-(cyanomethyl)-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(2-methoxy-4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanamide
SMILESCOc1cc(S(C)(=O)=O)ccc1-c1ccc([C@H](N[C@@H](CC(C)C)C(=O)NCC#N)C(F)(F)F)cc1
InChIInChI=1S/C24H28F3N3O4S/c1-15(2)13-20(23(31)29-12-11-28)30-22(24(25,26)27)17-7-5-16(6-8-17)19-10-9-18(35(4,32)33)14-21(19)34-3/h5-10,14-15,20,22,30H,12-13H2,1-4H3,(H,29,31)/t20-,22-/m0/s1
InChIKeyPBVNAEZMLDKRNE-UNMCSNQZSA-N
MW511.57 g/mol
LogP4.01
Rot. Bonds10

About (2S)-N-(cyanomethyl)-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(2-methoxy-4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanamide

(2S)-N-(cyanomethyl)-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(2-methoxy-4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanamide (PubChem CID 87345585) has the molecular formula C24H28F3N3O4S and a molecular weight of 511.57 g/mol. Its IUPAC name is (2S)-N-(cyanomethyl)-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(2-methoxy-4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanamide.

Molecular Properties

Compound Name(2S)-N-(cyanomethyl)-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(2-methoxy-4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanamide
PubChem CID87345585
Molecular FormulaC24H28F3N3O4S
Molecular Weight511.57 g/mol
Exact Mass511.18
IUPAC Name(2S)-N-(cyanomethyl)-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(2-methoxy-4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanamide
SMILESCOc1cc(S(C)(=O)=O)ccc1-c1ccc([C@H](N[C@@H](CC(C)C)C(=O)NCC#N)C(F)(F)F)cc1
InChIInChI=1S/C24H28F3N3O4S/c1-15(2)13-20(23(31)29-12-11-28)30-22(24(25,26)27)17-7-5-16(6-8-17)19-10-9-18(35(4,32)33)14-21(19)34-3/h5-10,14-15,20,22,30H,12-13H2,1-4H3,(H,29,31)/t20-,22-/m0/s1
InChIKeyPBVNAEZMLDKRNE-UNMCSNQZSA-N
XLogP4.01
TPSA108.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.57
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}

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Related Compounds

N-(cyanomethyl)-4-methyl-2-[[2,2,2-trifluoro-1-[4-(3-methylsulfonylphenyl)phenyl]ethyl]amino]pentanamide
CID 74078084
(2S)-N-(cyanomethyl)-2-[[(1S)-1-[4-(3,4-dimethoxyphenyl)phenyl]-2,2,2-trifluoroethyl]amino]-4-methylpentanamide
CID 10195359
(2S)-N-(cyanomethyl)-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-propan-2-ylsulfonylphenyl)phenyl]ethyl]amino]pentanamide
CID 10152443
(2S)-N-(cyanomethyl)-2-[[(1S)-1-[4-(4-ethylsulfonylphenyl)phenyl]-2,2,2-trifluoroethyl]amino]-4-methylpentanamide
CID 87345511
(2S)-2-[[(1S)-1-[4-[5-chloro-3-(4-methylsulfonylphenyl)-2-pyridinyl]phenyl]-2,2,2-trifluoroethyl]amino]-N-(cyanomethyl)-4-methylpentanamide
CID 87345560
(2S)-N-(cyanomethyl)-4-methyl-2-[[(1R)-2,2,2-trifluoro-1-[4-(3-methoxyphenyl)phenyl]ethyl]amino]pentanamide
CID 90266125
methyl 4-[4-[1-[[1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]amino]-2,2,2-trifluoroethyl]phenyl]benzoate
CID 87345858
(2S)-N-(cyanomethyl)-5,5,5-trifluoro-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanamide
CID 59715492
(2S)-N-(cyanomethyl)-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanamide
CID 52942931
(2S)-N-(cyanomethyl)-2-[[(1R)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanamide
CID 87345303
(2S)-N-(cyanomethyl)-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(2-methylpropanoyl)phenyl]ethyl]amino]pentanamide
CID 87345360
(2S)-N-(cyanomethyl)-2-[[(S)-(4-fluorophenyl)-[4-(4-methylsulfonylphenyl)phenyl]methyl]amino]-4-methylpentanamide
CID 59715505

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(cyanomethyl)-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(2-methoxy-4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanamide?
The IUPAC name of (2S)-N-(cyanomethyl)-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(2-methoxy-4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanamide (CID 87345585) is (2S)-N-(cyanomethyl)-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(2-methoxy-4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanamide.
What is the SMILES notation for (2S)-N-(cyanomethyl)-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(2-methoxy-4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanamide?
The canonical SMILES for (2S)-N-(cyanomethyl)-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(2-methoxy-4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanamide is COc1cc(S(C)(=O)=O)ccc1-c1ccc([C@H](N[C@@H](CC(C)C)C(=O)NCC#N)C(F)(F)F)cc1.
What is the InChIKey of (2S)-N-(cyanomethyl)-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(2-methoxy-4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanamide?
The InChIKey is PBVNAEZMLDKRNE-UNMCSNQZSA-N. The full InChI is InChI=1S/C24H28F3N3O4S/c1-15(2)13-20(23(31)29-12-11-28)30-22(24(25,26)27)17-7-5-16(6-8-17)19-10-9-18(35(4,32)33)14-21(19)34-3/h5-10,14-15,20,22,30H,12-13H2,1-4H3,(H,29,31)/t20-,22-/m0/s1.
What are the key properties of (2S)-N-(cyanomethyl)-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(2-methoxy-4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanamide?
(2S)-N-(cyanomethyl)-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(2-methoxy-4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanamide has a molecular weight of 511.57 g/mol, XLogP of 4.01, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(cyanomethyl)-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(2-methoxy-4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanamide is sourced from PubChem (CID 87345585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).