CID 469663

Chembl266007

Structural Information

Molecular Formula
C38H51N5O7
SMILES
CC(C)[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)[C@H](CN(CC2=CC=C(C=C2)C3=CC=CC=C3)NC(=O)[C@H](C(C)(C)C)NC(=O)OC)O)NC(=O)OC
InChI
InChI=1S/C38H51N5O7/c1-25(2)32(40-36(47)49-6)34(45)39-30(22-26-14-10-8-11-15-26)31(44)24-43(42-35(46)33(38(3,4)5)41-37(48)50-7)23-27-18-20-29(21-19-27)28-16-12-9-13-17-28/h8-21,25,30-33,44H,22-24H2,1-7H3,(H,39,45)(H,40,47)(H,41,48)(H,42,46)/t30-,31-,32-,33+/m0/s1
InChIKey
BYEWWQZDUPJZHX-ZWDYZTTJSA-N
Compound name
methyl N-[(2S)-1-[[(2S,3S)-3-hydroxy-4-[[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-[(4-phenylphenyl)methyl]amino]-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

20
Patents

689.37885 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 690.38613 264.0
[M+Na]+ 712.36807 255.0
[M-H]- 688.37157 270.0
[M+NH4]+ 707.41267 259.2
[M+K]+ 728.34201 259.0
[M+H-H2O]+ 672.37611 252.2
[M+HCOO]- 734.37705 277.1
[M+CH3COO]- 748.39270 290.4
[M+Na-2H]- 710.35352 257.1
[M]+ 689.37830 265.4
[M]- 689.37940 265.4
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

patents stripe