CID 515774

3-pyridylmethyl n-[(1s,2s,4s)-1-benzyl-2-hydroxy-4-[[(2s)-2-[(2-isopropylthiazol-4-yl)methoxycarbonylamino]-3-methyl-butanoyl]amino]-5-phenyl-pentyl]carbamate

Structural Information

Molecular Formula
C38H47N5O6S
SMILES
CC(C)C1=NC(=CS1)COC(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC2=CC=CC=C2)C[C@@H]([C@H](CC3=CC=CC=C3)NC(=O)OCC4=CN=CC=C4)O
InChI
InChI=1S/C38H47N5O6S/c1-25(2)34(43-38(47)49-23-31-24-50-36(41-31)26(3)4)35(45)40-30(18-27-12-7-5-8-13-27)20-33(44)32(19-28-14-9-6-10-15-28)42-37(46)48-22-29-16-11-17-39-21-29/h5-17,21,24-26,30,32-34,44H,18-20,22-23H2,1-4H3,(H,40,45)(H,42,46)(H,43,47)/t30-,32-,33-,34-/m0/s1
InChIKey
XHZCCZARVPVOOU-DYTOPAQESA-N
Compound name
(2-propan-2-yl-1,3-thiazol-4-yl)methyl N-[(2S)-1-[[(2S,4S,5S)-4-hydroxy-1,6-diphenyl-5-(pyridin-3-ylmethoxycarbonylamino)hexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

701.3247 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 702.33198 260.6
[M+Na]+ 724.31392 252.8
[M-H]- 700.31742 266.7
[M+NH4]+ 719.35852 254.6
[M+K]+ 740.28786 251.8
[M+H-H2O]+ 684.32196 248.9
[M+HCOO]- 746.32290 267.2
[M+CH3COO]- 760.33855 279.8
[M+Na-2H]- 722.29937 253.3
[M]+ 701.32415 263.8
[M]- 701.32525 263.8
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.