CID 507596

(4s)-5-[(2s,4s)-2-[[(1r)-2-[2-(2-chlorophenyl)ethylamino]-2-oxo-1-(sulfanylmethyl)ethyl]carbamoyl]-4-phenyl-pyrrolidin-1-yl]-4-(isobutoxycarbonylamino)-5-oxo-pentanoic acid

Structural Information

Molecular Formula
C32H41ClN4O7S
SMILES
CC(C)COC(=O)N[C@@H](CCC(=O)O)C(=O)N1C[C@@H](C[C@H]1C(=O)N[C@@H](CS)C(=O)NCCC2=CC=CC=C2Cl)C3=CC=CC=C3
InChI
InChI=1S/C32H41ClN4O7S/c1-20(2)18-44-32(43)36-25(12-13-28(38)39)31(42)37-17-23(21-8-4-3-5-9-21)16-27(37)30(41)35-26(19-45)29(40)34-15-14-22-10-6-7-11-24(22)33/h3-11,20,23,25-27,45H,12-19H2,1-2H3,(H,34,40)(H,35,41)(H,36,43)(H,38,39)/t23-,25+,26+,27+/m1/s1
InChIKey
HCHUHUDBSOHQRR-BDGPUAICSA-N
Compound name
(4S)-5-[(2S,4S)-2-[[(2R)-1-[2-(2-chlorophenyl)ethylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamoyl]-4-phenylpyrrolidin-1-yl]-4-(2-methylpropoxycarbonylamino)-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

660.23846 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 661.24574 252.3
[M+Na]+ 683.22768 247.5
[M-H]- 659.23118 257.2
[M+NH4]+ 678.27228 251.2
[M+K]+ 699.20162 245.3
[M+H-H2O]+ 643.23572 243.8
[M+HCOO]- 705.23666 255.4
[M+CH3COO]- 719.25231 272.0
[M+Na-2H]- 681.21313 242.2
[M]+ 660.23791 257.2
[M]- 660.23901 257.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.