
 CHEMBL1170636

110112  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL1170636

>  <PubChem CID>
49799146

>  <Formula>
C38H54N10O8

>  <Molecular Weight>
778.912000

>  <IUPAC Name>
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid

>  <XlogP>
-2.700

>  <Hydrogen Bond Donors>
11

>  <Hydrogen Bond Acceptors>
10

>  <Canonical SMILES>
CC(C)CC(C(=O)NC(C)C(=O)NC(CCCN=C(N)N)C(=O)O)NC(=O)C(CO)NC(=O)C(CC1=CNC2=CC=CC=C21)NC(=O)C(CC3=CC=CC=C3)N

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

>  <InChI Std. ID>
InChI=1S/C38H54N10O8/c1-21(2)16-29(34(52)44-22(3)32(50)45-28(37(55)56)14-9-15-42-38(40)41)47-36(54)31(20-49)48-35(53)30(18-24-19-43-27-13-8-7-12-25(24)27)46-33(51)26(39)17-23-10-5-4-6-11-23/h4-8,10-13,19,21-22,26,28-31,43,49H,9,14-18,20,39H2,1-3H3,(H,44,52)(H,45,50)(H,46,51)(H,47,54)(H,48,53)(H,55,56)(H4,40,41,42)/t22-,26-,28-,29-,30-,31-/m0/s1

>  <InChI Key>
NRULIXPOWFMDKD-KXUKMEJOSA-N

