CID 466224

N-[(1s,2s,3s,4s)-1-benzyl-2,3-dihydroxy-4-[[3-methyl-2-[[methyl(thiazol-4-ylmethyl)carbamoyl]amino]butanoyl]amino]-5-phenyl-pentyl]-3-methyl-2-[[methyl(2-pyridylmethyl)carbamoyl]amino]butanamide

Structural Information

Molecular Formula
C42H56N8O6S
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)O)O)NC(=O)N(C)CC4=CC=CC=N4
InChI
InChI=1S/C42H56N8O6S/c1-27(2)35(47-41(55)49(5)23-31-19-13-14-20-43-31)39(53)45-33(21-29-15-9-7-10-16-29)37(51)38(52)34(22-30-17-11-8-12-18-30)46-40(54)36(28(3)4)48-42(56)50(6)24-32-25-57-26-44-32/h7-20,25-28,33-38,51-52H,21-24H2,1-6H3,(H,45,53)(H,46,54)(H,47,55)(H,48,56)/t33-,34-,35?,36?,37-,38-/m0/s1
InChIKey
GORWZTCYSZEUSF-KMNHAHIVSA-N
Compound name
N-[(2S,3S,4S,5S)-3,4-dihydroxy-5-[[3-methyl-2-[[methyl(1,3-thiazol-4-ylmethyl)carbamoyl]amino]butanoyl]amino]-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

800.40436 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 801.41164 279.3
[M+Na]+ 823.39358 284.9
[M-H]- 799.39708 285.4
[M+NH4]+ 818.43818 284.9
[M+K]+ 839.36752 276.6
[M+H-H2O]+ 783.40162 255.4
[M+HCOO]- 845.40256 285.0
[M+CH3COO]- 859.41821 307.7
[M+Na-2H]- 821.37903 309.2
[M]+ 800.40381 336.3
[M]- 800.40491 336.3
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.