CID 3008399

(1s,2r)-1-[[(2s,4r)-1-[(2s)-2-[[(2s)-2-acetamido-2-cyclohexyl-acetyl]amino]-3-methyl-butanoyl]-4-(1-naphthylmethoxy)pyrrolidine-2-carbonyl]amino]-2-benzyl-cyclopropanecarboxylic acid

Structural Information

Molecular Formula
C42H52N4O7
SMILES
CC(C)[C@@H](C(=O)N1C[C@@H](C[C@H]1C(=O)N[C@]2(C[C@H]2CC3=CC=CC=C3)C(=O)O)OCC4=CC=CC5=CC=CC=C54)NC(=O)[C@H](C6CCCCC6)NC(=O)C
InChI
InChI=1S/C42H52N4O7/c1-26(2)36(44-39(49)37(43-27(3)47)30-16-8-5-9-17-30)40(50)46-24-33(53-25-31-19-12-18-29-15-10-11-20-34(29)31)22-35(46)38(48)45-42(41(51)52)23-32(42)21-28-13-6-4-7-14-28/h4,6-7,10-15,18-20,26,30,32-33,35-37H,5,8-9,16-17,21-25H2,1-3H3,(H,43,47)(H,44,49)(H,45,48)(H,51,52)/t32-,33-,35+,36+,37+,42+/m1/s1
InChIKey
FNPQIPULODYYMI-WBJLBPLPSA-N
Compound name
(1S,2R)-1-[[(2S,4R)-1-[(2S)-2-[[(2S)-2-acetamido-2-cyclohexylacetyl]amino]-3-methylbutanoyl]-4-(naphthalen-1-ylmethoxy)pyrrolidine-2-carbonyl]amino]-2-benzylcyclopropane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

724.3836 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 725.39088 246.5
[M+Na]+ 747.37282 239.7
[M-H]- 723.37632 255.6
[M+NH4]+ 742.41742 239.1
[M+K]+ 763.34676 238.9
[M+H-H2O]+ 707.38086 239.3
[M+HCOO]- 769.38180 252.4
[M+CH3COO]- 783.39745 287.8
[M+Na-2H]- 745.35827 238.1
[M]+ 724.38305 244.5
[M]- 724.38415 244.5
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.