CID 5481814

Indinavir-[(boc)val]2

Structural Information

Molecular Formula
C56H81N7O10
SMILES
CC(C)C(C(=O)O[C@@H]1CC2=CC=CC=C2[C@@H]1NC(=O)[C@H](CC3=CC=CC=C3)C[C@@H](CN4CCN(C[C@H]4C(=O)NC(C)(C)C)CC5=CN=CC=C5)OC(=O)C(C(C)C)NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C
InChI
InChI=1S/C56H81N7O10/c1-35(2)45(59-52(68)72-55(8,9)10)50(66)70-41(33-63-27-26-62(32-38-22-19-25-57-31-38)34-43(63)49(65)61-54(5,6)7)29-40(28-37-20-15-14-16-21-37)48(64)58-47-42-24-18-17-23-39(42)30-44(47)71-51(67)46(36(3)4)60-53(69)73-56(11,12)13/h14-25,31,35-36,40-41,43-47H,26-30,32-34H2,1-13H3,(H,58,64)(H,59,68)(H,60,69)(H,61,65)/t40-,41+,43+,44-,45?,46?,47+/m1/s1
InChIKey
LRNRQOMUOLMKKN-DNFCXOLYSA-N
Compound name
[(1S,2R)-1-[[(2R,4S)-2-benzyl-5-[(2S)-2-(tert-butylcarbamoyl)-4-(pyridin-3-ylmethyl)piperazin-1-yl]-4-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxypentanoyl]amino]-2,3-dihydro-1H-inden-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

1011.6045 Da
Monoisotopic Mass

8.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1012.6118 295.9
[M+Na]+ 1034.5937 299.9
[M-H]- 1010.5972 299.8
[M+NH4]+ 1029.6383 299.0
[M+K]+ 1050.5677 286.1
[M+H-H2O]+ 994.60176 270.5
[M+HCOO]- 1056.6027 299.2
[M+CH3COO]- 1070.6184 340.0
[M+Na-2H]- 1032.5792 320.9
[M]+ 1011.6040 334.5
[M]- 1011.6050 334.5
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.