
 CHEMBL2372151

127131  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL2372151

>  <PubChem CID>
73348658

>  <Formula>
C44H61N11O11

>  <Molecular Weight>
920.038000

>  <IUPAC Name>
(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-1-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid

>  <XlogP>
-3.7

>  <Hydrogen Bond Donors>
10

>  <Hydrogen Bond Acceptors>
13

>  <Canonical SMILES>
C1CC(N(C1)C(=O)C2CCCN2C(=O)C(CCCN=C(N)N)N)C(=O)NCC(=O)NC(CC3=CC=C(C=C3)O)C(=O)NC(CO)C(=O)N4CCCC4C(=O)NC(CC5=CC=CC=C5)C(=O)O

>  <Isomeric SMILES>
C1C[C@H](N(C1)C(=O)[C@@H]2CCCN2C(=O)[C@H](CCCN=C(N)N)N)C(=O)NCC(=O)N[C@@H](CC3=CC=C(C=C3)O)C(=O)N[C@@H](CO)C(=O)N4CCC[C@H]4C(=O)N[C@@H](CC5=CC=CC=C5)C(=O)O

>  <InChI Std. ID>
InChI=1S/C44H61N11O11/c45-29(10-4-18-48-44(46)47)40(62)55-21-7-13-35(55)42(64)54-20-5-11-33(54)38(60)49-24-36(58)50-30(22-27-14-16-28(57)17-15-27)37(59)52-32(25-56)41(63)53-19-6-12-34(53)39(61)51-31(43(65)66)23-26-8-2-1-3-9-26/h1-3,8-9,14-17,29-35,56-57H,4-7,10-13,18-25,45H2,(H,49,60)(H,50,58)(H,51,61)(H,52,59)(H,65,66)(H4,46,47,48)/t29-,30-,31-,32-,33-,34-,35-/m0/s1

>  <InChI Key>
CANPOJPMUJUBJA-POFDKVPJSA-N

