(4S)-4-{[(2,4-Difluorophenyl)carbamoyl]amino}-1-[(methylsulfanyl)acetyl]-L-prolyl-D-tryptophanamide

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Systematic / IUPAC Name: (2S,4S)-N-[(2R)-1-Amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4-[(2,4-difluorophenyl)carbamoylamino]-1-(2-methylsulfanylacetyl)pyrrolidine-2-carboxamide

ID: Reference11995

Other Names: NAT3-155417

Formula: C26H28F2N6O4S

Spectral Data

(4S)-4-{[(2,4-Difluorophenyl)carbamoyl]amino}-1-[(methylsulfanyl)acetyl]-L-prolyl-D-tryptophanamide mass spectral data can be found in a separate interface. The data are manually curated and of the highest quality.

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Available MS Data

Used Instruments Orbitrap Fusion Lumos with ETD LBP
No. of Spectral Trees 1
No. of Spectra 3023
Tandem Spectra MS1, MS2, MS3, MS4
Ionization Methods NSI
Analyzers FT
Last Modification 11/25/2022 5:15:55 PM
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Identificators

InChI InChI=1S/C26H28F2N6O4S/c1-39-13-23(35)34-12-16(31-26(38)33-20-7-6-15(27)9-18(20)28)10-22(34)25(37)32-21(24(29)36)8-14-11-30-19-5-3-2-4-17(14)19/h2-7,9,11,16,21-22,30H,8,10,12-13H2,1H3,(H2,29,36)(H,32,37)(H2,31,33,38)/t16-,21+,22-/m0/s1
InChI Key KHHLEBRUSIZPPH-USCONSEESA-N
Canonical SMILES CSCC(=O)N1CC(CC1C(=O)NC(CC2=CNC3=CC=CC=C32)C(=O)N)NC(=O)NC4=C(C=C(C=C4)F)F
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Other Names NAT3-155417

In Other Databases

PubChem 11882025
ChemSpider 10056353