CID 471487

Chembl403511

Structural Information

Molecular Formula
C37H56N8O4S2
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](CN3CCN(C[C@H]3C(=O)NC(C)(C)C)CC4=CN=CS4)O
InChI
InChI=1S/C37H56N8O4S2/c1-24(2)32(41-36(49)43(8)18-27-22-50-35(39-27)25(3)4)34(48)40-29(16-26-12-10-9-11-13-26)31(46)21-45-15-14-44(19-28-17-38-23-51-28)20-30(45)33(47)42-37(5,6)7/h9-13,17,22-25,29-32,46H,14-16,18-21H2,1-8H3,(H,40,48)(H,41,49)(H,42,47)/t29-,30-,31+,32-/m0/s1
InChIKey
MJMUTRNWRUSVLY-IHZBLBIESA-N
Compound name
(2S)-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-ylmethyl)piperazine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

4
Patents

740.3866 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 741.39388 260.4
[M+Na]+ 763.37582 253.7
[M-H]- 739.37932 266.5
[M+NH4]+ 758.42042 254.7
[M+K]+ 779.34976 252.6
[M+H-H2O]+ 723.38386 252.3
[M+HCOO]- 785.38480 259.4
[M+CH3COO]- 799.40045 290.2
[M+Na-2H]- 761.36127 253.9
[M]+ 740.38605 263.4
[M]- 740.38715 263.4
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.