CID 468419

N-[1-phenyl-2(s)-[n-[n-tert-butoxycarbonyl)-l-asparaginyl]amino]-3(r)-hydroxybutan-4-yl]- l-phenyl-alanine(2(r)-hydroxy-1(s)-indanyl)amide

Structural Information

Molecular Formula
C37H47N5O7
SMILES
CC(C)(C)OC(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CC1=CC=CC=C1)[C@@H](CN[C@@H](CC2=CC=CC=C2)C(=O)N[C@@H]3[C@@H](CC4=CC=CC=C34)O)O
InChI
InChI=1S/C37H47N5O7/c1-37(2,3)49-36(48)41-29(21-32(38)45)35(47)40-27(18-23-12-6-4-7-13-23)31(44)22-39-28(19-24-14-8-5-9-15-24)34(46)42-33-26-17-11-10-16-25(26)20-30(33)43/h4-17,27-31,33,39,43-44H,18-22H2,1-3H3,(H2,38,45)(H,40,47)(H,41,48)(H,42,46)/t27-,28-,29-,30+,31+,33-/m0/s1
InChIKey
MTLCJOMQTQWTGO-JZOBFOBQSA-N
Compound name
tert-butyl N-[(2S)-4-amino-1-[[(2S,3R)-3-hydroxy-4-[[(2S)-1-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-phenylbutan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

673.34753 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 674.35481 251.7
[M+Na]+ 696.33675 256.4
[M-H]- 672.34025 255.0
[M+NH4]+ 691.38135 255.8
[M+K]+ 712.31069 244.7
[M+H-H2O]+ 656.34479 242.0
[M+HCOO]- 718.34573 256.8
[M+CH3COO]- 732.36138 283.4
[M+Na-2H]- 694.32220 280.2
[M]+ 673.34698 289.4
[M]- 673.34808 289.4
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.