CID 464774

((1s,2s)-1-benzyl-3-{n-benzyl-n'-[(r)-3-methyl-2-(3-methyl-3-pyridin-3-ylmethyl-ureido)-butanoyl]-hydrazino}-2-hydroxy-propyl)-carbamic acid pyridin-3-ylmethyl ester

Structural Information

Molecular Formula
C37H45N7O5
SMILES
CC(C)[C@H](C(=O)NN(CC1=CC=CC=C1)C[C@@H]([C@H](CC2=CC=CC=C2)NC(=O)OCC3=CN=CC=C3)O)NC(=O)N(C)CC4=CN=CC=C4
InChI
InChI=1S/C37H45N7O5/c1-27(2)34(41-36(47)43(3)23-30-16-10-18-38-21-30)35(46)42-44(24-29-14-8-5-9-15-29)25-33(45)32(20-28-12-6-4-7-13-28)40-37(48)49-26-31-17-11-19-39-22-31/h4-19,21-22,27,32-34,45H,20,23-26H2,1-3H3,(H,40,48)(H,41,47)(H,42,46)/t32-,33-,34+/m0/s1
InChIKey
OQTCLSQXNHGQIC-DHWXLLNHSA-N
Compound name
pyridin-3-ylmethyl N-[(2S,3S)-4-[benzyl-[[(2R)-3-methyl-2-[[methyl(pyridin-3-ylmethyl)carbamoyl]amino]butanoyl]amino]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

667.3482 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 668.35548 251.1
[M+Na]+ 690.33742 242.6
[M-H]- 666.34092 259.0
[M+NH4]+ 685.38202 244.2
[M+K]+ 706.31136 243.3
[M+H-H2O]+ 650.34546 236.3
[M+HCOO]- 712.34640 266.4
[M+CH3COO]- 726.36205 285.4
[M+Na-2H]- 688.32287 249.7
[M]+ 667.34765 251.0
[M]- 667.34875 251.0
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.