CID 515298

1-[[2-(2-{2-[(2-benzyl-4-phenyl-butyryl)-methyl-amino]-3-methyl-butyrylamino}-3,3-dimethyl-butyrylamino)-4-oxo-4-pyrrolidin-1-yl-butyrylamino]-(1-ethyl-2,2-dimethyl-propylcarbamoyl)-methyl]-cyclopentanecarboxylic acid

Structural Information

Molecular Formula
C52H78N6O8
SMILES
CC[C@H](C(C)(C)C)NC(=O)[C@H](C1(CCCC1)C(=O)O)NC(=O)[C@H](CC(=O)N2CCCC2)NC(=O)[C@H](C(C)(C)C)NC(=O)[C@H](C(C)C)N(C)C(=O)C(CCC3=CC=CC=C3)CC4=CC=CC=C4
InChI
InChI=1S/C52H78N6O8/c1-11-39(50(4,5)6)54-47(63)43(52(49(65)66)28-18-19-29-52)56-44(60)38(33-40(59)58-30-20-21-31-58)53-46(62)42(51(7,8)9)55-45(61)41(34(2)3)57(10)48(64)37(32-36-24-16-13-17-25-36)27-26-35-22-14-12-15-23-35/h12-17,22-25,34,37-39,41-43H,11,18-21,26-33H2,1-10H3,(H,53,62)(H,54,63)(H,55,61)(H,56,60)(H,65,66)/t37?,38-,39+,41-,42+,43+/m0/s1
InChIKey
NTGPKEWMSLDZLR-KYSOHTNDSA-N
Compound name
1-[(1S)-1-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-benzyl-4-phenylbutanoyl)-methylamino]-3-methylbutanoyl]amino]-3,3-dimethylbutanoyl]amino]-4-oxo-4-pyrrolidin-1-ylbutanoyl]amino]-2-[[(3R)-2,2-dimethylpentan-3-yl]amino]-2-oxoethyl]cyclopentane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

914.58813 Da
Monoisotopic Mass

8.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 915.59541 281.9
[M+Na]+ 937.57735 285.2
[M-H]- 913.58085 291.1
[M+NH4]+ 932.62195 286.9
[M+K]+ 953.55129 278.6
[M+H-H2O]+ 897.58539 256.6
[M+HCOO]- 959.58633 287.1
[M+CH3COO]- 973.60198 325.1
[M+Na-2H]- 935.56280 312.6
[M]+ 914.58758 327.3
[M]- 914.58868 327.3
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.