CID 3001461

{1-[(1s,2s,3s)-1-benzyl-3-(2-benzyloxycarbonylamino-3-methyl-butanoylamino)-2-hydroxy-4-phenyl-butylcarbamoyl]-2-methyl-propyl}-carbamic acid 2-pyrrolidin-1-yl-ethyl ester

Structural Information

Molecular Formula
C42H57N5O7
SMILES
CC(C)[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)[C@H]([C@H](CC2=CC=CC=C2)NC(=O)[C@H](C(C)C)NC(=O)OCC3=CC=CC=C3)O)NC(=O)OCCN4CCCC4
InChI
InChI=1S/C42H57N5O7/c1-29(2)36(45-41(51)53-25-24-47-22-14-15-23-47)39(49)43-34(26-31-16-8-5-9-17-31)38(48)35(27-32-18-10-6-11-19-32)44-40(50)37(30(3)4)46-42(52)54-28-33-20-12-7-13-21-33/h5-13,16-21,29-30,34-38,48H,14-15,22-28H2,1-4H3,(H,43,49)(H,44,50)(H,45,51)(H,46,52)/t34-,35-,36-,37-,38+/m0/s1
InChIKey
BLWYYWZWPNQLTF-OWIVKRMQSA-N
Compound name
2-pyrrolidin-1-ylethyl N-[(2S)-1-[[(2S,3S,4S)-3-hydroxy-4-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]-1,5-diphenylpentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

743.4258 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 744.43308 269.8
[M+Na]+ 766.41502 256.3
[M-H]- 742.41852 275.4
[M+NH4]+ 761.45962 261.7
[M+K]+ 782.38896 258.8
[M+H-H2O]+ 726.42306 257.8
[M+HCOO]- 788.42400 277.8
[M+CH3COO]- 802.43965 292.6
[M+Na-2H]- 764.40047 258.5
[M]+ 743.42525 267.2
[M]- 743.42635 267.2
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.