CID 515801

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

Structural Information

Molecular Formula
C37H45N5O6S
SMILES
CC1=C(SC=N1)CCOC(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC2=CC=CC=C2)[C@H](C[C@H](CC3=CC=CC=C3)NC(=O)OCC4=CN=CC=C4)O
InChI
InChI=1S/C37H45N5O6S/c1-25(2)34(42-37(46)47-18-16-33-26(3)39-24-49-33)35(44)41-31(20-28-13-8-5-9-14-28)32(43)21-30(19-27-11-6-4-7-12-27)40-36(45)48-23-29-15-10-17-38-22-29/h4-15,17,22,24-25,30-32,34,43H,16,18-21,23H2,1-3H3,(H,40,45)(H,41,44)(H,42,46)/t30-,31-,32-,34-/m0/s1
InChIKey
LHPKZVCMOKUDGT-SUGCFTRWSA-N
Compound name
2-(4-methyl-1,3-thiazol-5-yl)ethyl N-[(2S)-1-[[(2S,3S,5S)-3-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

687.3091 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 688.31638 257.3
[M+Na]+ 710.29832 250.4
[M-H]- 686.30182 263.6
[M+NH4]+ 705.34292 251.9
[M+K]+ 726.27226 248.6
[M+H-H2O]+ 670.30636 245.4
[M+HCOO]- 732.30730 265.2
[M+CH3COO]- 746.32295 276.3
[M+Na-2H]- 708.28377 251.2
[M]+ 687.30855 260.6
[M]- 687.30965 260.6
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.