
 N-Acetyl-gastrin releasing peptide ethyl ester

124127  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
N-Acetyl-gastrin releasing peptide ethyl ester

>  <PubChem CID>
5492433

>  <Formula>
C43H60N12O9

>  <Molecular Weight>
889.028000

>  <IUPAC Name>
ethyl (2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoate

>  <XlogP>
1.8

>  <Hydrogen Bond Donors>
10

>  <Hydrogen Bond Acceptors>
11

>  <Canonical SMILES>
CCOC(=O)C(CC(C)C)NC(=O)C(CC1=CN=CN1)NC(=O)CNC(=O)C(C(C)C)NC(=O)C(C)NC(=O)C(CC2=CNC3=CC=CC=C32)NC(=O)C(CC4=CN=CN4)NC(=O)C

>  <Isomeric SMILES>
CCOC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC1=CN=CN1)NC(=O)CNC(=O)[C@H](C(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CC2=CNC3=CC=CC=C32)NC(=O)[C@H](CC4=CN=CN4)NC(=O)C

>  <InChI Std. ID>
InChI=1S/C43H60N12O9/c1-8-64-43(63)35(13-23(2)3)54-41(61)34(16-29-19-45-22-49-29)52-36(57)20-47-42(62)37(24(4)5)55-38(58)25(6)50-39(59)32(14-27-17-46-31-12-10-9-11-30(27)31)53-40(60)33(51-26(7)56)15-28-18-44-21-48-28/h9-12,17-19,21-25,32-35,37,46H,8,13-16,20H2,1-7H3,(H,44,48)(H,45,49)(H,47,62)(H,50,59)(H,51,56)(H,52,57)(H,53,60)(H,54,61)(H,55,58)/t25-,32-,33-,34-,35-,37-/m0/s1

>  <InChI Key>
XJDBEYLBPMSDAA-QQOSZXOGSA-N

