CID 515832

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

Structural Information

Molecular Formula
C37H46N6O5S2
SMILES
C[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)[C@H](C[C@H](CC2=CC=CC=C2)NC(=O)OCC3=CN=CS3)O)NC(=O)N(CC4=CSC(=N4)C(C)C)C5CC5
InChI
InChI=1S/C37H46N6O5S2/c1-24(2)35-40-29(22-49-35)20-43(30-14-15-30)36(46)39-25(3)34(45)42-32(17-27-12-8-5-9-13-27)33(44)18-28(16-26-10-6-4-7-11-26)41-37(47)48-21-31-19-38-23-50-31/h4-13,19,22-25,28,30,32-33,44H,14-18,20-21H2,1-3H3,(H,39,46)(H,41,47)(H,42,45)/t25-,28-,32-,33-/m0/s1
InChIKey
SWLBTNDGQVBECT-KONZEVEYSA-N
Compound name
1,3-thiazol-5-ylmethyl N-[(2S,4S,5S)-5-[[(2S)-2-[[cyclopropyl-[(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

718.2971 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 719.30438 236.8
[M+Na]+ 741.28632 232.4
[M-H]- 717.28982 247.5
[M+NH4]+ 736.33092 230.1
[M+K]+ 757.26026 229.4
[M+H-H2O]+ 701.29436 230.2
[M+HCOO]- 763.29530 245.3
[M+CH3COO]- 777.31095 280.6
[M+Na-2H]- 739.27177 233.6
[M]+ 718.29655 244.6
[M]- 718.29765 244.6
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.