CID 479174

[(1s,3r)-4-[(3ar,8bs)-2,2-dimethyl-4,8b-dihydro-3ah-indeno[1,2-d]oxazol-1-yl]-3-benzyl-1-[[(2s)-2-(tert-butylcarbamoyl)-4-(3-pyridylmethyl)piperazin-1-yl]methyl]-4-oxo-butyl] 2-(tert-butoxycarbonylamino)-3-methyl-butanoate

Structural Information

Molecular Formula
C49H68N6O7
SMILES
CC(C)C(C(=O)O[C@@H](C[C@@H](CC1=CC=CC=C1)C(=O)N2[C@@H]3[C@@H](CC4=CC=CC=C34)OC2(C)C)CN5CCN(C[C@H]5C(=O)NC(C)(C)C)CC6=CN=CC=C6)NC(=O)OC(C)(C)C
InChI
InChI=1S/C49H68N6O7/c1-32(2)41(51-46(59)62-48(6,7)8)45(58)60-37(30-54-24-23-53(29-34-19-16-22-50-28-34)31-39(54)43(56)52-47(3,4)5)26-36(25-33-17-12-11-13-18-33)44(57)55-42-38-21-15-14-20-35(38)27-40(42)61-49(55,9)10/h11-22,28,32,36-37,39-42H,23-27,29-31H2,1-10H3,(H,51,59)(H,52,56)/t36-,37+,39+,40-,41?,42+/m1/s1
InChIKey
QBGYIOMPMUDZGD-XXEWCSGYSA-N
Compound name
[(2S,4R)-5-[(3aR,8bS)-2,2-dimethyl-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-1-yl]-4-benzyl-1-[(2S)-2-(tert-butylcarbamoyl)-4-(pyridin-3-ylmethyl)piperazin-1-yl]-5-oxopentan-2-yl] 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

852.51495 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 853.52223 269.9
[M+Na]+ 875.50417 275.9
[M-H]- 851.50767 270.3
[M+NH4]+ 870.54877 272.8
[M+K]+ 891.47811 265.1
[M+H-H2O]+ 835.51221 248.7
[M+HCOO]- 897.51315 273.6
[M+CH3COO]- 911.52880 310.2
[M+Na-2H]- 873.48962 283.0
[M]+ 852.51440 301.3
[M]- 852.51550 301.3
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.