CID 507553

Chembl263172

Structural Information

Molecular Formula
C51H64ClN7O13S
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)NCCC4=CC=CC=C4Cl
InChI
InChI=1S/C51H64ClN7O13S/c1-30(60)54-39(28-43(65)66)50(71)55-37(22-24-42(63)64)48(69)59-45(44(33-16-7-3-8-17-33)34-18-9-4-10-19-34)51(72)56-36(21-23-41(61)62)47(68)57-38(27-31-13-5-2-6-14-31)49(70)58-40(29-73)46(67)53-26-25-32-15-11-12-20-35(32)52/h3-4,7-12,15-20,31,36-40,44-45,73H,2,5-6,13-14,21-29H2,1H3,(H,53,67)(H,54,60)(H,55,71)(H,56,72)(H,57,68)(H,58,70)(H,59,69)(H,61,62)(H,63,64)(H,65,66)/t36-,37-,38-,39-,40-,45-/m0/s1
InChIKey
ZEQISCWXSBUQIT-VUKWIJDPSA-N
Compound name
(4S)-4-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-5-[[(2S)-1-[[(2S)-4-carboxy-1-[[(2S)-1-[[(2R)-1-[2-(2-chlorophenyl)ethylamino]-1-oxo-3-sulfanylpropan-2-yl]amino]-3-cyclohexyl-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

2
References

0
Patents

1049.3971 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1050.4044 300.4
[M+Na]+ 1072.3863 299.7
[M-H]- 1048.3898 309.3
[M+NH4]+ 1067.4309 304.3
[M+K]+ 1088.3603 293.3
[M+H-H2O]+ 1032.3944 275.2
[M+HCOO]- 1094.3953 304.0
[M+CH3COO]- 1108.4110 305.8
[M+Na-2H]- 1070.3718 342.0
[M]+ 1049.3966 347.1
[M]- 1049.3976 347.1
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.