CID 466226

N-((1s,2s,3s,4s)-4-{2-[3-(2-amino-thiazol-4-ylmethyl)-3-methyl-ureido]-3-methyl-butanoylamino}-1-benzyl-2,3-dihydroxy-5-phenyl-pentyl)-3-methyl-2-(3-methyl-3-pyridin-2-ylmethyl-ureido)-butyramide

Structural Information

Molecular Formula
C42H57N9O6S
SMILES
CC(C)C(C(=O)N[C@@H](CC1=CC=CC=C1)[C@@H]([C@H]([C@H](CC2=CC=CC=C2)NC(=O)C(C(C)C)NC(=O)N(C)CC3=CSC(=N3)N)O)O)NC(=O)N(C)CC4=CC=CC=N4
InChI
InChI=1S/C42H57N9O6S/c1-26(2)34(48-41(56)50(5)23-30-19-13-14-20-44-30)38(54)46-32(21-28-15-9-7-10-16-28)36(52)37(53)33(22-29-17-11-8-12-18-29)47-39(55)35(27(3)4)49-42(57)51(6)24-31-25-58-40(43)45-31/h7-20,25-27,32-37,52-53H,21-24H2,1-6H3,(H2,43,45)(H,46,54)(H,47,55)(H,48,56)(H,49,57)/t32-,33-,34?,35?,36-,37-/m0/s1
InChIKey
PMLDFLLFDXVXNJ-QJILMUFQSA-N
Compound name
N-[(2S,3S,4S,5S)-5-[[2-[[(2-amino-1,3-thiazol-4-yl)methyl-methylcarbamoyl]amino]-3-methylbutanoyl]amino]-3,4-dihydroxy-1,6-diphenylhexan-2-yl]-3-methyl-2-[[methyl(pyridin-2-ylmethyl)carbamoyl]amino]butanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

815.4152 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 816.42248 286.4
[M+Na]+ 838.40442 291.6
[M-H]- 814.40792 292.5
[M+NH4]+ 833.44902 292.0
[M+K]+ 854.37836 284.6
[M+H-H2O]+ 798.41246 262.5
[M+HCOO]- 860.41340 291.9
[M+CH3COO]- 874.42905 313.8
[M+Na-2H]- 836.38987 318.1
[M]+ 815.41465 344.0
[M]- 815.41575 344.0
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.