CID 447028

Chembl215431

Structural Information

Molecular Formula
C38H49N5O7
SMILES
CC(C)(C)OC(=O)N[C@H](CCN[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N)CC3=CC=CC=C3
InChI
InChI=1S/C38H49N5O7/c1-38(2,3)50-37(49)41-29(23-26-13-7-4-8-14-26)21-22-40-32(25-28-17-11-6-12-18-28)36(48)42-30(19-20-33(44)45)35(47)43-31(34(39)46)24-27-15-9-5-10-16-27/h4-18,29-32,40H,19-25H2,1-3H3,(H2,39,46)(H,41,49)(H,42,48)(H,43,47)(H,44,45)/t29-,30+,31+,32+/m1/s1
InChIKey
CBWQRQVEXJTNOT-ZLESDFJESA-N
Compound name
(4S)-5-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-[[(2S)-2-[[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

0
Patents

687.3632 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 688.37048 260.8
[M+Na]+ 710.35242 250.8
[M-H]- 686.35592 264.5
[M+NH4]+ 705.39702 254.6
[M+K]+ 726.32636 252.5
[M+H-H2O]+ 670.36046 248.7
[M+HCOO]- 732.36140 272.9
[M+CH3COO]- 746.37705 286.9
[M+Na-2H]- 708.33787 254.4
[M]+ 687.36265 258.9
[M]- 687.36375 258.9
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.