
 CHEMBL2369814

146151  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL2369814

>  <PubChem CID>
14557578

>  <Formula>
C53H71N13O9

>  <Molecular Weight>
1034.233000

>  <IUPAC Name>
(2S)-1-[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-N-ethylpyrrolidine-2-carboxamide

>  <XlogP>
1.9

>  <Hydrogen Bond Donors>
13

>  <Hydrogen Bond Acceptors>
11

>  <Canonical SMILES>
CCNC(=O)C1CCCN1C(=O)C(CCCN=C(N)N)NC(=O)C(CC(C)C)NC(=O)C(CC2=CNC3=CC=CC=C32)NC(=O)C(CC4=CC=C(C=C4)O)NC(=O)C(CO)NC(=O)C(CC5=CNC6=CC=CC=C65)N

>  <Isomeric SMILES>
CCNC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC2=CNC3=CC=CC=C32)NC(=O)[C@H](CC4=CC=C(C=C4)O)NC(=O)[C@H](CO)NC(=O)[C@H](CC5=CNC6=CC=CC=C65)N

>  <InChI Std. ID>
InChI=1S/C53H71N13O9/c1-4-57-51(74)45-16-10-22-66(45)52(75)40(15-9-21-58-53(55)56)61-47(70)41(23-30(2)3)62-49(72)43(26-33-28-60-39-14-8-6-12-36(33)39)64-48(71)42(24-31-17-19-34(68)20-18-31)63-50(73)44(29-67)65-46(69)37(54)25-32-27-59-38-13-7-5-11-35(32)38/h5-8,11-14,17-20,27-28,30,37,40-45,59-60,67-68H,4,9-10,15-16,21-26,29,54H2,1-3H3,(H,57,74)(H,61,70)(H,62,72)(H,63,73)(H,64,71)(H,65,69)(H4,55,56,58)/t37-,40-,41-,42-,43+,44-,45-/m0/s1

>  <InChI Key>
JHLSOUWURHSRJH-JCYOZFERSA-N

