CID 456067

4-[[[3-[2-[[(1,1-dimethylethyl)amino]carbonyl]-4-(phenoxycarbonyl)-1-piperazinyl]-2(s)-hydroxypropyl]amino]carbonyl]-5,5-dimethyl-.alpha.-[(phenylacetyl)amino]-n-(phenylmethyl)-2-

Structural Information

Molecular Formula
C42H55N7O7S
SMILES
CC1([C@@H](N[C@H](S1)[C@@H](C(=O)NCC2=CC=CC=C2)NC(=O)CC3=CC=CC=C3)C(=O)NC[C@H](CN4CCN(CC4C(=O)NC(C)(C)C)C(=O)OC5=CC=CC=C5)O)C
InChI
InChI=1S/C42H55N7O7S/c1-41(2,3)47-36(52)32-27-49(40(55)56-31-19-13-8-14-20-31)22-21-48(32)26-30(50)25-44-38(54)35-42(4,5)57-39(46-35)34(37(53)43-24-29-17-11-7-12-18-29)45-33(51)23-28-15-9-6-10-16-28/h6-20,30,32,34-35,39,46,50H,21-27H2,1-5H3,(H,43,53)(H,44,54)(H,45,51)(H,47,52)/t30-,32?,34-,35+,39-/m1/s1
InChIKey
HMACMNCGIOXMMG-UFQLFNSFSA-N
Compound name
phenyl 4-[(2R)-3-[[(2R,4S)-2-[(1R)-2-(benzylamino)-2-oxo-1-[(2-phenylacetyl)amino]ethyl]-5,5-dimethyl-1,3-thiazolidine-4-carbonyl]amino]-2-hydroxypropyl]-3-(tert-butylcarbamoyl)piperazine-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

801.38837 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 802.39565 262.6
[M+Na]+ 824.37759 269.4
[M-H]- 800.38109 262.6
[M+NH4]+ 819.42219 265.9
[M+K]+ 840.35153 258.8
[M+H-H2O]+ 784.38563 239.3
[M+HCOO]- 846.38657 266.8
[M+CH3COO]- 860.40222 297.8
[M+Na-2H]- 822.36304 283.8
[M]+ 801.38782 299.0
[M]- 801.38892 299.0
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.