CID 464777

[1-benzyl-2-hydroxy-3-(n-(3-hydroxy-benzyl)-n'-{2-[3-(2-isopropyl-thiazol-4-ylmethyl)-3-methyl-ureido]-3-methyl-butanoyl}-hydrazino)-propyl]-carbamic acid thiazol-5-ylmethyl ester

Structural Information

Molecular Formula
C36H47N7O6S2
SMILES
CC(C)C1=NC(=CS1)CN(C)C(=O)N[C@H](C(C)C)C(=O)NN(CC2=CC(=CC=C2)O)C[C@@H]([C@H](CC3=CC=CC=C3)NC(=O)OCC4=CN=CS4)O
InChI
InChI=1S/C36H47N7O6S2/c1-23(2)32(40-35(47)42(5)18-27-21-50-34(38-27)24(3)4)33(46)41-43(17-26-12-9-13-28(44)14-26)19-31(45)30(15-25-10-7-6-8-11-25)39-36(48)49-20-29-16-37-22-51-29/h6-14,16,21-24,30-32,44-45H,15,17-20H2,1-5H3,(H,39,48)(H,40,47)(H,41,46)/t30-,31-,32+/m0/s1
InChIKey
CMVINILZKHHTSR-OWHBQTKESA-N
Compound name
1,3-thiazol-5-ylmethyl N-[(2S,3S)-3-hydroxy-4-[(3-hydroxyphenyl)methyl-[[(2R)-3-methyl-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoyl]amino]amino]-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

737.3029 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 738.31018 262.9
[M+Na]+ 760.29212 255.8
[M-H]- 736.29562 271.4
[M+NH4]+ 755.33672 258.6
[M+K]+ 776.26606 256.6
[M+H-H2O]+ 720.30016 253.5
[M+HCOO]- 782.30110 269.6
[M+CH3COO]- 796.31675 289.8
[M+Na-2H]- 758.27757 288.0
[M]+ 737.30235 269.4
[M]- 737.30345 269.4
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.