CID 5743006

(3s)-3-acetamido-4-[[(1r)-1-[(1s,2r)-1-[[(1s)-1-[(2r,4r)-4-benzyloxy-2-[[[(1s)-1-(1-naphthyl)ethyl]carbamoyl-propyl-amino]carbamoyl]pyrrolidine-1-carbonyl]-2-methyl-propyl]carbamoyl]-2-methyl-butoxy]carbonyl-3-hydroxy-3-oxo-propyl]amino]-4-oxo-butanoic acid

Structural Information

Molecular Formula
C49H65N7O13
SMILES
CCCN(C(=O)N[C@@H](C)C1=CC=CC2=CC=CC=C21)NC(=O)[C@H]3C[C@H](CN3C(=O)[C@H](C(C)C)NC(=O)[C@H]([C@H](C)CC)OC(=O)[C@@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)C)OCC4=CC=CC=C4
InChI
InChI=1S/C49H65N7O13/c1-8-22-56(49(67)50-30(6)35-21-15-19-33-18-13-14-20-36(33)35)54-45(63)39-23-34(68-27-32-16-11-10-12-17-32)26-55(39)47(65)42(28(3)4)53-46(64)43(29(5)9-2)69-48(66)38(25-41(60)61)52-44(62)37(24-40(58)59)51-31(7)57/h10-21,28-30,34,37-39,42-43H,8-9,22-27H2,1-7H3,(H,50,67)(H,51,57)(H,52,62)(H,53,64)(H,54,63)(H,58,59)(H,60,61)/t29-,30+,34-,37+,38-,39-,42+,43+/m1/s1
InChIKey
LTGRGLKPNPQYSK-MPPRLJOTSA-N
Compound name
(3S)-3-acetamido-4-[[(2R)-3-carboxy-1-[(2S,3R)-3-methyl-1-[[(2S)-3-methyl-1-[(2R,4R)-2-[[[(1S)-1-naphthalen-1-ylethyl]carbamoyl-propylamino]carbamoyl]-4-phenylmethoxypyrrolidin-1-yl]-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]oxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

959.46405 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 960.47133 302.5
[M+Na]+ 982.45327 300.7
[M-H]- 958.45677 310.4
[M+NH4]+ 977.49787 305.6
[M+K]+ 998.42721 295.1
[M+H-H2O]+ 942.46131 277.7
[M+HCOO]- 1004.4623 305.3
[M+CH3COO]- 1018.4779 307.2
[M+Na-2H]- 980.43872 336.2
[M]+ 959.46350 345.6
[M]- 959.46460 345.6
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.