CID 507653

2-[3-[2-[[(2s)-4,4-difluoro-2-[[(2s,4s)-1-[(2s)-2-(isobutoxycarbonylamino)-3-methyl-butanoyl]-4-phenyl-pyrrolidine-2-carbonyl]amino]butanoyl]amino]ethyl]anilino]-2-phenyl-acetic acid

Structural Information

Molecular Formula
C41H51F2N5O7
SMILES
CC(C)COC(=O)N[C@@H](C(C)C)C(=O)N1C[C@@H](C[C@H]1C(=O)N[C@@H](CC(F)F)C(=O)NCCC2=CC(=CC=C2)NC(C3=CC=CC=C3)C(=O)O)C4=CC=CC=C4
InChI
InChI=1S/C41H51F2N5O7/c1-25(2)24-55-41(54)47-35(26(3)4)39(51)48-23-30(28-13-7-5-8-14-28)21-33(48)38(50)46-32(22-34(42)43)37(49)44-19-18-27-12-11-17-31(20-27)45-36(40(52)53)29-15-9-6-10-16-29/h5-17,20,25-26,30,32-36,45H,18-19,21-24H2,1-4H3,(H,44,49)(H,46,50)(H,47,54)(H,52,53)/t30-,32+,33+,35+,36?/m1/s1
InChIKey
KDANHSNYTICACR-XFHHEYOWSA-N
Compound name
2-[3-[2-[[(2S)-4,4-difluoro-2-[[(2S,4S)-1-[(2S)-3-methyl-2-(2-methylpropoxycarbonylamino)butanoyl]-4-phenylpyrrolidine-2-carbonyl]amino]butanoyl]amino]ethyl]anilino]-2-phenylacetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

763.3757 Da
Monoisotopic Mass

7.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 764.38298 273.5
[M+Na]+ 786.36492 263.5
[M-H]- 762.36842 277.8
[M+NH4]+ 781.40952 265.3
[M+K]+ 802.33886 265.0
[M+H-H2O]+ 746.37296 260.7
[M+HCOO]- 808.37390 280.0
[M+CH3COO]- 822.38955 299.2
[M+Na-2H]- 784.35037 301.2
[M]+ 763.37515 315.7
[M]- 763.37625 315.7
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.