CID 5273463

[(3r,5s)-1-[(2s)-2-[[(2s)-2-[[(2s)-2,3-bis(methoxycarbonylamino)propanoyl]amino]-2-cyclohexyl-acetyl]amino]-3,3-dimethyl-butanoyl]-5-[[(1s)-1-[2-(cyclopropylamino)-2-oxo-acetyl]butyl]carbamoyl]pyrrolidin-3-yl] 3,4-dihydro-1h-isoquinoline-2-carboxylate

Structural Information

Molecular Formula
C45H66N8O12
SMILES
CCC[C@@H](C(=O)C(=O)NC1CC1)NC(=O)[C@@H]2C[C@H](CN2C(=O)[C@H](C(C)(C)C)NC(=O)[C@H](C3CCCCC3)NC(=O)[C@H](CNC(=O)OC)NC(=O)OC)OC(=O)N4CCC5=CC=CC=C5C4
InChI
InChI=1S/C45H66N8O12/c1-7-13-31(35(54)40(58)47-29-18-19-29)48-38(56)33-22-30(65-44(62)52-21-20-26-14-11-12-17-28(26)24-52)25-53(33)41(59)36(45(2,3)4)51-39(57)34(27-15-9-8-10-16-27)50-37(55)32(49-43(61)64-6)23-46-42(60)63-5/h11-12,14,17,27,29-34,36H,7-10,13,15-16,18-25H2,1-6H3,(H,46,60)(H,47,58)(H,48,56)(H,49,61)(H,50,55)(H,51,57)/t30-,31+,32+,33+,34+,36-/m1/s1
InChIKey
OHDNFORHMWAQKM-NLSCPPDKSA-N
Compound name
[(3R,5S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2,3-bis(methoxycarbonylamino)propanoyl]amino]-2-cyclohexylacetyl]amino]-3,3-dimethylbutanoyl]-5-[[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

910.48004 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 911.48732 271.9
[M+Na]+ 933.46926 271.4
[M-H]- 909.47276 274.2
[M+NH4]+ 928.51386 273.3
[M+K]+ 949.44320 266.4
[M+H-H2O]+ 893.47730 246.0
[M+HCOO]- 955.47824 273.9
[M+CH3COO]- 969.49389 276.6
[M+Na-2H]- 931.45471 301.5
[M]+ 910.47949 300.6
[M]- 910.48059 300.6
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.