CID 456321

Hiv protease substrate viii

Structural Information

Molecular Formula
C42H66N10O13
SMILES
CC[C@H](C)[C@@H](C(=O)N[C@@H](C(C)C)C(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC2=CC=C(C=C2)O)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CO)NC(=O)[C@H](C(C)C)N
InChI
InChI=1S/C42H66N10O13/c1-7-22(6)34(40(62)50-33(21(4)5)42(64)65)51-38(60)29-9-8-16-52(29)41(63)27(17-23-10-12-24(54)13-11-23)48-36(58)26(18-31(44)56)47-35(57)25(14-15-30(43)55)46-37(59)28(19-53)49-39(61)32(45)20(2)3/h10-13,20-22,25-29,32-34,53-54H,7-9,14-19,45H2,1-6H3,(H2,43,55)(H2,44,56)(H,46,59)(H,47,57)(H,48,58)(H,49,61)(H,50,62)(H,51,60)(H,64,65)/t22-,25-,26-,27-,28-,29-,32-,33-,34-/m0/s1
InChIKey
NZACBUXPCXMVEY-FVWJTBPZSA-N
Compound name
(2S)-2-[[(2S,3S)-2-[[(2S)-1-[(2S)-2-[[(2S)-4-amino-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

918.4811 Da
Monoisotopic Mass

-3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 919.48838 301.3
[M+Na]+ 941.47032 293.7
[M-H]- 917.47382 308.2
[M+NH4]+ 936.51492 302.2
[M+K]+ 957.44426 294.7
[M+H-H2O]+ 901.47836 275.9
[M+HCOO]- 963.47930 301.6
[M+CH3COO]- 977.49495 303.3
[M+Na-2H]- 939.45577 339.9
[M]+ 918.48055 336.6
[M]- 918.48165 336.6
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.