CID 445704

Chembl386563

Structural Information

Molecular Formula
C38H49N5O8
SMILES
CC(C)(C)OC(=O)N[C@@H](CC1=CC=CC=C1)[C@H](CN[C@@H](CC2=CC=CC=C2)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC3=CC=CC=C3)C(=O)N)O
InChI
InChI=1S/C38H49N5O8/c1-38(2,3)51-37(50)43-29(21-25-13-7-4-8-14-25)32(44)24-40-31(23-27-17-11-6-12-18-27)36(49)41-28(19-20-33(45)46)35(48)42-30(34(39)47)22-26-15-9-5-10-16-26/h4-18,28-32,40,44H,19-24H2,1-3H3,(H2,39,47)(H,41,49)(H,42,48)(H,43,50)(H,45,46)/t28-,29-,30-,31-,32-/m0/s1
InChIKey
MPMUDVMRFYJRLP-XDIGFQIYSA-N
Compound name
(4S)-5-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-[[(2S)-2-[[(2S,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

703.3581 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 704.36538 255.2
[M+Na]+ 726.34732 259.0
[M-H]- 702.35082 259.4
[M+NH4]+ 721.39192 259.2
[M+K]+ 742.32126 251.3
[M+H-H2O]+ 686.35536 232.4
[M+HCOO]- 748.35630 260.3
[M+CH3COO]- 762.37195 288.1
[M+Na-2H]- 724.33277 288.4
[M]+ 703.35755 295.9
[M]- 703.35865 295.9
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.