
 CHEMBL407328

149155  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL407328

>  <PubChem CID>
44324721

>  <Formula>
C57H68N14O10

>  <Molecular Weight>
1109.259000

>  <IUPAC Name>
(2S)-5-(diaminomethylideneamino)-2-[[(2R)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)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]pentanoic acid

>  <XlogP>
0.1

>  <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=CC=C(C=C7)O)NC(=O)C(CC(=O)N)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=CC=C(C=C7)O)NC(=O)[C@H](CC(=O)N)N

>  <InChI Std. ID>
InChI=1S/C57H68N14O10/c1-30(2)49(71-54(78)47(25-34-29-65-42-15-8-5-12-38(34)42)69-51(75)44(22-31-17-19-35(72)20-18-31)67-50(74)39(58)26-48(59)73)55(79)70-46(24-33-28-64-41-14-7-4-11-37(33)41)53(77)68-45(23-32-27-63-40-13-6-3-10-36(32)40)52(76)66-43(56(80)81)16-9-21-62-57(60)61/h3-8,10-15,17-20,27-30,39,43-47,49,63-65,72H,9,16,21-26,58H2,1-2H3,(H2,59,73)(H,66,76)(H,67,74)(H,68,77)(H,69,75)(H,70,79)(H,71,78)(H,80,81)(H4,60,61,62)/t39-,43-,44-,45+,46+,47+,49-/m0/s1

>  <InChI Key>
IWSUNBYVEYOHFF-PEURKWGASA-N

