CID 507464

(4s)-5-[[(1s)-1-[[(1r)-2-[2-(2,4-dichlorophenyl)ethylamino]-2-oxo-1-(sulfanylmethyl)ethyl]carbamoyl]-3-methyl-butyl]amino]-4-(isobutoxycarbonylamino)-5-oxo-pentanoic acid

Structural Information

Molecular Formula
C27H40Cl2N4O7S
SMILES
CC(C)C[C@@H](C(=O)N[C@@H](CS)C(=O)NCCC1=C(C=C(C=C1)Cl)Cl)NC(=O)[C@H](CCC(=O)O)NC(=O)OCC(C)C
InChI
InChI=1S/C27H40Cl2N4O7S/c1-15(2)11-21(31-25(37)20(7-8-23(34)35)33-27(39)40-13-16(3)4)26(38)32-22(14-41)24(36)30-10-9-17-5-6-18(28)12-19(17)29/h5-6,12,15-16,20-22,41H,7-11,13-14H2,1-4H3,(H,30,36)(H,31,37)(H,32,38)(H,33,39)(H,34,35)/t20-,21-,22-/m0/s1
InChIKey
JQZOIBSMKMPEDJ-FKBYEOEOSA-N
Compound name
(4S)-5-[[(2S)-1-[[(2R)-1-[2-(2,4-dichlorophenyl)ethylamino]-1-oxo-3-sulfanylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-(2-methylpropoxycarbonylamino)-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

634.19946 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 635.20674 241.9
[M+Na]+ 657.18868 256.0
[M-H]- 633.19218 252.3
[M+NH4]+ 652.23328 254.0
[M+K]+ 673.16262 236.2
[M+H-H2O]+ 617.19672 236.3
[M+HCOO]- 679.19766 230.7
[M+CH3COO]- 693.21331 270.7
[M+Na-2H]- 655.17413 230.8
[M]+ 634.19891 238.8
[M]- 634.20001 238.8
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

patents stripe