CID 515845

1,3-thiazol-5-ylmethyl ((1s,2s,4s)-1-benzyl-4-{[n-({ethyl[2-(2-isopropyl-1,3-thiazol-4-yl)ethyl]amino}carbonyl)-l-alanyl]amino}-2-hydroxy-5-phenylpentyl)carbamate

Structural Information

Molecular Formula
C37H48N6O5S2
SMILES
CCN(CCC1=CSC(=N1)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC2=CC=CC=C2)C[C@@H]([C@H](CC3=CC=CC=C3)NC(=O)OCC4=CN=CS4)O
InChI
InChI=1S/C37H48N6O5S2/c1-5-43(17-16-29-23-49-35(41-29)25(2)3)36(46)39-26(4)34(45)40-30(18-27-12-8-6-9-13-27)20-33(44)32(19-28-14-10-7-11-15-28)42-37(47)48-22-31-21-38-24-50-31/h6-15,21,23-26,30,32-33,44H,5,16-20,22H2,1-4H3,(H,39,46)(H,40,45)(H,42,47)/t26-,30-,32-,33-/m0/s1
InChIKey
SIDJBRQSXDKHAG-NDSXXAGWSA-N
Compound name
1,3-thiazol-5-ylmethyl N-[(2S,3S,5S)-5-[[(2S)-2-[[ethyl-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]carbamoyl]amino]propanoyl]amino]-3-hydroxy-1,6-diphenylhexan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

720.31274 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 721.32002 263.8
[M+Na]+ 743.30196 257.5
[M-H]- 719.30546 272.0
[M+NH4]+ 738.34656 260.5
[M+K]+ 759.27590 255.9
[M+H-H2O]+ 703.31000 254.0
[M+HCOO]- 765.31094 270.2
[M+CH3COO]- 779.32659 283.2
[M+Na-2H]- 741.28741 257.9
[M]+ 720.31219 270.1
[M]- 720.31329 270.1
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.