CID 515828

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

Structural Information

Molecular Formula
C36H46N6O5S2
SMILES
CCN(CC1=CSC(=N1)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC2=CC=CC=C2)[C@H](C[C@H](CC3=CC=CC=C3)NC(=O)OCC4=CN=CS4)O
InChI
InChI=1S/C36H46N6O5S2/c1-5-42(20-29-22-48-34(39-29)24(2)3)35(45)38-25(4)33(44)41-31(17-27-14-10-7-11-15-27)32(43)18-28(16-26-12-8-6-9-13-26)40-36(46)47-21-30-19-37-23-49-30/h6-15,19,22-25,28,31-32,43H,5,16-18,20-21H2,1-4H3,(H,38,45)(H,40,46)(H,41,44)/t25-,28-,31-,32-/m0/s1
InChIKey
XYGGCEIJYVNKMH-DXUTUMGHSA-N
Compound name
1,3-thiazol-5-ylmethyl N-[(2S,4S,5S)-5-[[(2S)-2-[[ethyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]propanoyl]amino]-4-hydroxy-1,6-diphenylhexan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

706.2971 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 707.30438 260.4
[M+Na]+ 729.28632 254.6
[M-H]- 705.28982 268.7
[M+NH4]+ 724.33092 257.6
[M+K]+ 745.26026 253.0
[M+H-H2O]+ 689.29436 250.7
[M+HCOO]- 751.29530 267.1
[M+CH3COO]- 765.31095 280.7
[M+Na-2H]- 727.27177 254.8
[M]+ 706.29655 266.4
[M]- 706.29765 266.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.