CID 503203

(2s,4r)-n-tert-butyl-1-[(2r,3s)-2-hydroxy-3-[[(2s)-3-methyl-2-[[methyl(2-pyridylmethyl)carbamoyl]amino]butanoyl]amino]-4-phenyl-butyl]-4-phenylsulfanyl-piperidine-2-carboxamide

Structural Information

Molecular Formula
C39H54N6O4S
SMILES
CC(C)[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)[C@@H](CN2CC[C@H](C[C@H]2C(=O)NC(C)(C)C)SC3=CC=CC=C3)O)NC(=O)N(C)CC4=CC=CC=N4
InChI
InChI=1S/C39H54N6O4S/c1-27(2)35(42-38(49)44(6)25-29-17-13-14-21-40-29)37(48)41-32(23-28-15-9-7-10-16-28)34(46)26-45-22-20-31(50-30-18-11-8-12-19-30)24-33(45)36(47)43-39(3,4)5/h7-19,21,27,31-35,46H,20,22-26H2,1-6H3,(H,41,48)(H,42,49)(H,43,47)/t31-,32+,33+,34-,35+/m1/s1
InChIKey
BHFROGODGLHYCC-NVCPMKERSA-N
Compound name
(2S,4R)-N-tert-butyl-1-[(2R,3S)-2-hydroxy-3-[[(2S)-3-methyl-2-[[methyl(pyridin-2-ylmethyl)carbamoyl]amino]butanoyl]amino]-4-phenylbutyl]-4-phenylsulfanylpiperidine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

702.3927 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 703.39998 258.6
[M+Na]+ 725.38192 249.6
[M-H]- 701.38542 264.0
[M+NH4]+ 720.42652 251.3
[M+K]+ 741.35586 247.8
[M+H-H2O]+ 685.38996 246.4
[M+HCOO]- 747.39090 261.4
[M+CH3COO]- 761.40655 288.4
[M+Na-2H]- 723.36737 253.7
[M]+ 702.39215 256.2
[M]- 702.39325 256.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.