CID 456071

(2r,4s)-2-[(1r)-2-(benzylamino)-2-oxo-1-[(2-phenylacetyl)amino]ethyl]-n-[3-[[(1s)-2-(tert-butylamino)-1-methyl-2-oxo-ethyl]-(cyclohexylmethyl)amino]-2-hydroxy-propyl]-5,5-dimethyl-thiazolidine-4-carboxamide

Structural Information

Molecular Formula
C40H60N6O5S
SMILES
C[C@@H](C(=O)NC(C)(C)C)N(CC1CCCCC1)CC(CNC(=O)[C@H]2C(S[C@@H](N2)[C@@H](C(=O)NCC3=CC=CC=C3)NC(=O)CC4=CC=CC=C4)(C)C)O
InChI
InChI=1S/C40H60N6O5S/c1-27(35(49)45-39(2,3)4)46(25-30-20-14-9-15-21-30)26-31(47)24-42-37(51)34-40(5,6)52-38(44-34)33(36(50)41-23-29-18-12-8-13-19-29)43-32(48)22-28-16-10-7-11-17-28/h7-8,10-13,16-19,27,30-31,33-34,38,44,47H,9,14-15,20-26H2,1-6H3,(H,41,50)(H,42,51)(H,43,48)(H,45,49)/t27-,31?,33+,34-,38+/m0/s1
InChIKey
XOXKFPJWQWPNIN-KBGQFNKASA-N
Compound name
(2R,4S)-2-[(1R)-2-(benzylamino)-2-oxo-1-[(2-phenylacetyl)amino]ethyl]-N-[3-[[(2S)-1-(tert-butylamino)-1-oxopropan-2-yl]-(cyclohexylmethyl)amino]-2-hydroxypropyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

736.4346 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 737.44188 262.8
[M+Na]+ 759.42382 251.1
[M-H]- 735.42732 267.3
[M+NH4]+ 754.46842 258.3
[M+K]+ 775.39776 251.4
[M+H-H2O]+ 719.43186 254.0
[M+HCOO]- 781.43280 264.6
[M+CH3COO]- 795.44845 293.7
[M+Na-2H]- 757.40927 256.6
[M]+ 736.43405 257.8
[M]- 736.43515 257.8
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.