CID 503478

(4s)-4-[[(2s)-2-acetamido-4-hydroxy-4-oxo-butanoyl]amino]-5-[[(1s)-1-benzhydryl-2-[[(1s)-1-[[(1s)-1-(cyclohexylmethyl)-2-[[(1r)-3-(indan-2-ylamino)-2,3-dioxo-1-(sulfanylmethyl)propyl]amino]-2-oxo-ethyl]carbamoyl]-4-hydroxy-4-oxo-butyl]amino]-2-oxo-ethyl]amino]-5-oxo-pentanoic acid

Structural Information

Molecular Formula
C53H65N7O14S
SMILES
CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C(C1=CC=CC=C1)C2=CC=CC=C2)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC3CCCCC3)C(=O)N[C@@H](CS)C(=O)C(=O)NC4CC5=CC=CC=C5C4
InChI
InChI=1S/C53H65N7O14S/c1-30(61)54-40(28-44(66)67)51(72)56-38(22-24-43(64)65)49(70)60-46(45(32-15-7-3-8-16-32)33-17-9-4-10-18-33)52(73)57-37(21-23-42(62)63)48(69)58-39(25-31-13-5-2-6-14-31)50(71)59-41(29-75)47(68)53(74)55-36-26-34-19-11-12-20-35(34)27-36/h3-4,7-12,15-20,31,36-41,45-46,75H,2,5-6,13-14,21-29H2,1H3,(H,54,61)(H,55,74)(H,56,72)(H,57,73)(H,58,69)(H,59,71)(H,60,70)(H,62,63)(H,64,65)(H,66,67)/t37-,38-,39-,40-,41-,46-/m0/s1
InChIKey
UEROWSGISFCYDB-HWEVAMLISA-N
Compound name
(4S)-4-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-5-[[(2S)-1-[[(2S)-4-carboxy-1-[[(2S)-3-cyclohexyl-1-[[(2R)-4-(2,3-dihydro-1H-inden-2-ylamino)-3,4-dioxo-1-sulfanylbutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxo-3,3-diphenylpropan-2-yl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1055.431 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1056.4383 314.8
[M+Na]+ 1078.4202 313.0
[M-H]- 1054.4237 324.7
[M+NH4]+ 1073.4648 318.6
[M+K]+ 1094.3942 310.9
[M+H-H2O]+ 1038.4283 288.7
[M+HCOO]- 1100.4292 317.8
[M+CH3COO]- 1114.4449 319.3
[M+Na-2H]- 1076.4057 352.2
[M]+ 1055.4305 361.6
[M]- 1055.4315 361.6
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.