CID 487026

Schembl7394138

Structural Information

Molecular Formula
C38H57N7O5S2
SMILES
CC(C)C1=NC(=CS1)CN(C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC2=CC=CC=C2)[C@@H](CN3CC[C@H](C[C@H]3C(=O)NC(C)(C)C)OCC4=CN=CS4)O
InChI
InChI=1S/C38H57N7O5S2/c1-24(2)33(42-37(49)44(8)19-27-22-51-36(40-27)25(3)4)35(48)41-30(16-26-12-10-9-11-13-26)32(46)20-45-15-14-28(50-21-29-18-39-23-52-29)17-31(45)34(47)43-38(5,6)7/h9-13,18,22-25,28,30-33,46H,14-17,19-21H2,1-8H3,(H,41,48)(H,42,49)(H,43,47)/t28-,30+,31+,32-,33+/m1/s1
InChIKey
NRTXENIPUPFBFJ-IROHOENBSA-N
Compound name
(2S,4R)-N-tert-butyl-1-[(2R,3S)-2-hydroxy-3-[[(2S)-3-methyl-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoyl]amino]-4-phenylbutyl]-4-(1,3-thiazol-5-ylmethoxy)piperidine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

755.3862 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 756.39348 265.7
[M+Na]+ 778.37542 257.9
[M-H]- 754.37892 272.3
[M+NH4]+ 773.42002 260.3
[M+K]+ 794.34936 257.8
[M+H-H2O]+ 738.38346 257.6
[M+HCOO]- 800.38440 265.5
[M+CH3COO]- 814.40005 292.6
[M+Na-2H]- 776.36087 259.0
[M]+ 755.38565 269.7
[M]- 755.38675 269.7
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.