CID 461648

(4r)-n-tert-butyl-3-[(2s,3s)-2-hydroxy-3-[[(2s)-3-methyl-2-[[(2s)-2-(3-morpholinopropanoylamino)-3-(1-naphthyl)propanoyl]amino]butanoyl]amino]-4-phenyl-butanoyl]thiazolidine-4-carboxamide

Structural Information

Molecular Formula
C43H58N6O7S
SMILES
CC(C)[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)[C@@H](C(=O)N2CSC[C@H]2C(=O)NC(C)(C)C)O)NC(=O)[C@H](CC3=CC=CC4=CC=CC=C43)NC(=O)CCN5CCOCC5
InChI
InChI=1S/C43H58N6O7S/c1-28(2)37(41(54)45-33(24-29-12-7-6-8-13-29)38(51)42(55)49-27-57-26-35(49)40(53)47-43(3,4)5)46-39(52)34(44-36(50)18-19-48-20-22-56-23-21-48)25-31-16-11-15-30-14-9-10-17-32(30)31/h6-17,28,33-35,37-38,51H,18-27H2,1-5H3,(H,44,50)(H,45,54)(H,46,52)(H,47,53)/t33-,34-,35-,37-,38-/m0/s1
InChIKey
DLARICHNDMWUGE-IPAVHTEYSA-N
Compound name
(4R)-N-tert-butyl-3-[(2S,3S)-2-hydroxy-3-[[(2S)-3-methyl-2-[[(2S)-2-(3-morpholin-4-ylpropanoylamino)-3-naphthalen-1-ylpropanoyl]amino]butanoyl]amino]-4-phenylbutanoyl]-1,3-thiazolidine-4-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

802.40875 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 803.41603 273.8
[M+Na]+ 825.39797 278.1
[M-H]- 801.40147 276.2
[M+NH4]+ 820.44257 277.6
[M+K]+ 841.37191 271.6
[M+H-H2O]+ 785.40601 252.5
[M+HCOO]- 847.40695 278.2
[M+CH3COO]- 861.42260 302.7
[M+Na-2H]- 823.38342 298.7
[M]+ 802.40820 315.8
[M]- 802.40930 315.8
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.