
 CHEMBL323331

135138  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL323331

>  <PubChem CID>
44327659

>  <Formula>
C51H67N7O10

>  <Molecular Weight>
938.136000

>  <IUPAC Name>
(3S)-4-[[(2S,3S)-1-[[(2S,3S)-1-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-[[(2S)-2-[[(2S)-3,3-diphenyl-2-(propanoylamino)propanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoic acid

>  <XlogP>
6.6

>  <Hydrogen Bond Donors>
9

>  <Hydrogen Bond Acceptors>
10

>  <Canonical SMILES>
CCC(C)C(C(=O)NC(C(C)CC)C(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)O)NC(=O)C(CC(=O)O)NC(=O)C(CC(C)C)NC(=O)C(C(C3=CC=CC=C3)C4=CC=CC=C4)NC(=O)CC

>  <Isomeric SMILES>
CC[C@H](C)[C@@H](C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CC1=CNC2=CC=CC=C21)C(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C3=CC=CC=C3)C4=CC=CC=C4)NC(=O)CC

>  <InChI Std. ID>
InChI=1S/C51H67N7O10/c1-8-30(6)43(48(64)55-39(51(67)68)26-34-28-52-36-24-18-17-23-35(34)36)58-49(65)44(31(7)9-2)57-47(63)38(27-41(60)61)53-46(62)37(25-29(4)5)54-50(66)45(56-40(59)10-3)42(32-19-13-11-14-20-32)33-21-15-12-16-22-33/h11-24,28-31,37-39,42-45,52H,8-10,25-27H2,1-7H3,(H,53,62)(H,54,66)(H,55,64)(H,56,59)(H,57,63)(H,58,65)(H,60,61)(H,67,68)/t30-,31-,37-,38-,39-,43-,44-,45-/m0/s1

>  <InChI Key>
ASPXCZHJJMKYNZ-LCHPGPOGSA-N

