CID 454666

Chembl317882

Structural Information

Molecular Formula
C49H60N8O7S2
SMILES
CC1([C@@H](N[C@H](S1)[C@@H](C(=O)NCC2=CC=CC=C2)NC(=O)CC3=CC=CC=C3)C(=O)NCC(CNC(=O)[C@H]4C(S[C@@H](N4)[C@@H](C(=O)NCC5=CC=CC=C5)NC(=O)CC6=CC=CC=C6)(C)C)O)C
InChI
InChI=1S/C49H60N8O7S2/c1-48(2)40(56-46(65-48)38(42(61)50-27-33-21-13-7-14-22-33)54-36(59)25-31-17-9-5-10-18-31)44(63)52-29-35(58)30-53-45(64)41-49(3,4)66-47(57-41)39(43(62)51-28-34-23-15-8-16-24-34)55-37(60)26-32-19-11-6-12-20-32/h5-24,35,38-41,46-47,56-58H,25-30H2,1-4H3,(H,50,61)(H,51,62)(H,52,63)(H,53,64)(H,54,59)(H,55,60)/t38-,39-,40+,41+,46-,47-/m1/s1
InChIKey
GXCDCTCRXPBCGV-WATWFJIKSA-N
Compound name
(2R,4S)-2-[(1R)-2-(benzylamino)-2-oxo-1-[(2-phenylacetyl)amino]ethyl]-N-[3-[[(2R,4S)-2-[(1R)-2-(benzylamino)-2-oxo-1-[(2-phenylacetyl)amino]ethyl]-5,5-dimethyl-1,3-thiazolidine-4-carbonyl]amino]-2-hydroxypropyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

936.40265 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 937.40993 286.3
[M+Na]+ 959.39187 295.6
[M-H]- 935.39537 292.1
[M+NH4]+ 954.43647 292.7
[M+K]+ 975.36581 289.8
[M+H-H2O]+ 919.39991 263.6
[M+HCOO]- 981.40085 292.6
[M+CH3COO]- 995.41650 294.7
[M+Na-2H]- 957.37732 312.8
[M]+ 936.40210 337.1
[M]- 936.40320 337.1
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.