
 CHEMBL267924

143147  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL267924

>  <PubChem CID>
14991647

>  <Formula>
C52H71N13O7

>  <Molecular Weight>
990.224000

>  <IUPAC Name>
(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]hexanamide

>  <XlogP>
3.7

>  <Hydrogen Bond Donors>
12

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
CCCCC(C(=O)N)NC(=O)C(CC(C)C)NC(=O)C(CC1=CNC2=CC=CC=C21)NC(=O)C(CC3=CC=CC=C3)NC(=O)C(CC4=CNC5=CC=CC=C54)NC(=O)C(C)NC(=O)C(CCCN=C(N)N)N

>  <Isomeric SMILES>
CCCC[C@@H](C(=O)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC1=CNC2=CC=CC=C21)NC(=O)[C@H](CC3=CC=CC=C3)NC(=O)[C@@H](CC4=CNC5=CC=CC=C54)NC(=O)[C@H](C)NC(=O)[C@H](CCCN=C(N)N)N

>  <InChI Std. ID>
InChI=1S/C52H71N13O7/c1-5-6-20-40(45(54)66)61-48(69)41(24-30(2)3)63-51(72)44(27-34-29-59-39-22-13-11-18-36(34)39)65-49(70)42(25-32-15-8-7-9-16-32)64-50(71)43(26-33-28-58-38-21-12-10-17-35(33)38)62-46(67)31(4)60-47(68)37(53)19-14-23-57-52(55)56/h7-13,15-18,21-22,28-31,37,40-44,58-59H,5-6,14,19-20,23-27,53H2,1-4H3,(H2,54,66)(H,60,68)(H,61,69)(H,62,67)(H,63,72)(H,64,71)(H,65,70)(H4,55,56,57)/t31-,37-,40-,41-,42-,43+,44+/m0/s1

>  <InChI Key>
ICLDKABGHRPFQO-RRILHOLESA-N

