CID 3008401

(1s,2r)-1-[[(2s,4r)-1-[(2s)-2-[[(2s)-2-acetamido-2-cyclohexyl-acetyl]amino]-3-methyl-butanoyl]-4-(1-naphthylmethoxy)pyrrolidine-2-carbonyl]amino]-2-phenethyl-cyclopropanecarboxylic acid

Structural Information

Molecular Formula
C43H54N4O7
SMILES
CC(C)[C@@H](C(=O)N1C[C@@H](C[C@H]1C(=O)N[C@]2(C[C@H]2CCC3=CC=CC=C3)C(=O)O)OCC4=CC=CC5=CC=CC=C54)NC(=O)[C@H](C6CCCCC6)NC(=O)C
InChI
InChI=1S/C43H54N4O7/c1-27(2)37(45-40(50)38(44-28(3)48)31-16-8-5-9-17-31)41(51)47-25-34(54-26-32-19-12-18-30-15-10-11-20-35(30)32)23-36(47)39(49)46-43(42(52)53)24-33(43)22-21-29-13-6-4-7-14-29/h4,6-7,10-15,18-20,27,31,33-34,36-38H,5,8-9,16-17,21-26H2,1-3H3,(H,44,48)(H,45,50)(H,46,49)(H,52,53)/t33-,34-,36+,37+,38+,43+/m1/s1
InChIKey
XDWGZVDSYHJFCX-UHXZNVBTSA-N
Compound name
cis-(1S,2R)-1-[[(2S,4R)-1-[(2S)-2-[[(2S)-2-acetamido-2-cyclohexylacetyl]amino]-3-methylbutanoyl]-4-(naphthalen-1-ylmethoxy)pyrrolidine-2-carbonyl]amino]-2-(2-phenylethyl)cyclopropane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

738.39923 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 739.40651 249.8
[M+Na]+ 761.38845 242.5
[M-H]- 737.39195 258.7
[M+NH4]+ 756.43305 241.8
[M+K]+ 777.36239 241.7
[M+H-H2O]+ 721.39649 242.4
[M+HCOO]- 783.39743 255.3
[M+CH3COO]- 797.41308 290.3
[M+Na-2H]- 759.37390 241.1
[M]+ 738.39868 248.0
[M]- 738.39978 248.0
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.