CID 16130968

Renin inhibitory peptide

Structural Information

Molecular Formula
C69H87N15O12
SMILES
CC(C)[C@@H](C(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)N[C@@H](CCCCN)C(=O)O)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@H](CC3=CC=CC=C3)NC(=O)[C@H](CC4=CN=CN4)NC(=O)[C@H](CC5=CC=CC=C5)NC(=O)C6CCCN6C(=O)[C@H](CC7=CN=CN7)NC(=O)[C@@H]8CCCN8
InChI
InChI=1S/C69H87N15O12/c1-42(2)59(67(93)81-54(35-46-25-27-49(85)28-26-46)61(87)76-51(69(95)96)22-12-13-29-70)83-65(91)55(34-45-20-10-5-11-21-45)78-62(88)52(32-43-16-6-3-7-17-43)77-64(90)56(36-47-38-71-40-74-47)79-63(89)53(33-44-18-8-4-9-19-44)80-66(92)58-24-15-31-84(58)68(94)57(37-48-39-72-41-75-48)82-60(86)50-23-14-30-73-50/h3-11,16-21,25-28,38-42,50-59,73,85H,12-15,22-24,29-37,70H2,1-2H3,(H,71,74)(H,72,75)(H,76,87)(H,77,90)(H,78,88)(H,79,89)(H,80,92)(H,81,93)(H,82,86)(H,83,91)(H,95,96)/t50-,51-,52-,53-,54-,55-,56-,57-,58?,59-/m0/s1
InChIKey
AIRMFERKNRDUKD-QLAANKDXSA-N
Compound name
(2S)-6-amino-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-2-[[1-[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]hexanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

41
References

94
Patents

1317.6659 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1318.6732 351.7
[M+Na]+ 1340.6551 364.9
[M+NH4]+ 1335.6997 364.2
[M+K]+ 1356.6291 354.4
[M-H]- 1316.6586 361.1
[M+Na-2H]- 1338.6406 369.6
[M]+ 1317.6654 364.1
[M]- 1317.6664 364.1
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

patents stripe