
 CHEMBL216897

151158  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL216897

>  <PubChem CID>
44324408

>  <Formula>
C59H68N14O10

>  <Molecular Weight>
1133.281000

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

>  <XlogP>
1.2

>  <Hydrogen Bond Donors>
15

>  <Hydrogen Bond Acceptors>
12

>  <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)C(CC5=CNC6=CC=CC=C65)NC(=O)C(CC7=CNC8=CC=CC=C87)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](CC5=CNC6=CC=CC=C65)NC(=O)[C@H](CC7=CNC8=CC=CC=C87)NC(=O)[C@H](CC(=O)O)N

>  <InChI Std. ID>
InChI=1S/C59H68N14O10/c1-31(2)51(73-56(80)49(25-35-30-67-44-19-10-6-15-39(35)44)71-54(78)46(69-52(76)40(60)26-50(74)75)22-32-27-64-41-16-7-3-12-36(32)41)57(81)72-48(24-34-29-66-43-18-9-5-14-38(34)43)55(79)70-47(23-33-28-65-42-17-8-4-13-37(33)42)53(77)68-45(58(82)83)20-11-21-63-59(61)62/h3-10,12-19,27-31,40,45-49,51,64-67H,11,20-26,60H2,1-2H3,(H,68,77)(H,69,76)(H,70,79)(H,71,78)(H,72,81)(H,73,80)(H,74,75)(H,82,83)(H4,61,62,63)/t40-,45-,46-,47+,48+,49+,51-/m0/s1

>  <InChI Key>
LDOMQLRRVXHPAY-OQWFDSDDSA-N

