
 CHEMBL263743

138143  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL263743

>  <PubChem CID>
44324631

>  <Formula>
C51H64N12O11

>  <Molecular Weight>
1021.146000

>  <IUPAC Name>
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid

>  <XlogP>
-0.7

>  <Hydrogen Bond Donors>
13

>  <Hydrogen Bond Acceptors>
13

>  <Canonical SMILES>
CC(C)C(C(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)NC(CC3=CNC4=CC=CC=C43)C(=O)NC(CCCN=C(N)N)C(=O)O)NC(=O)C5CCCN5C(=O)C(CC6=CC=C(C=C6)O)NC(=O)C(CC(=O)O)N

>  <Isomeric SMILES>
CC(C)[C@@H](C(=O)N[C@@H](CC1=CNC2=CC=CC=C21)C(=O)N[C@@H](CC3=CNC4=CC=CC=C43)C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)NC(=O)[C@@H]5CCCN5C(=O)[C@H](CC6=CC=C(C=C6)O)NC(=O)[C@H](CC(=O)O)N

>  <InChI Std. ID>
InChI=1S/C51H64N12O11/c1-27(2)43(62-47(70)41-14-8-20-63(41)49(72)40(21-28-15-17-31(64)18-16-28)61-44(67)34(52)24-42(65)66)48(71)60-39(23-30-26-57-36-12-6-4-10-33(30)36)46(69)59-38(22-29-25-56-35-11-5-3-9-32(29)35)45(68)58-37(50(73)74)13-7-19-55-51(53)54/h3-6,9-12,15-18,25-27,34,37-41,43,56-57,64H,7-8,13-14,19-24,52H2,1-2H3,(H,58,68)(H,59,69)(H,60,71)(H,61,67)(H,62,70)(H,65,66)(H,73,74)(H4,53,54,55)/t34-,37-,38-,39-,40-,41-,43-/m0/s1

>  <InChI Key>
LCDWSUSRECLAGB-GYABJUTGSA-N

