
 CHEMBL438716

131135  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL438716

>  <PubChem CID>
44324633

>  <Formula>
C48H60N12O11

>  <Molecular Weight>
981.081000

>  <IUPAC Name>
(2S)-2-[[(2R)-2-[[2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid

>  <XlogP>
-1.4

>  <Hydrogen Bond Donors>
14

>  <Hydrogen Bond Acceptors>
13

>  <Canonical SMILES>
CC(C)C(C(=O)NCC(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)NC(CCCN=C(N)N)C(=O)O)NC(=O)C(CC3=CNC4=CC=CC=C43)NC(=O)C(CC5=CC=C(C=C5)O)NC(=O)C(CC(=O)O)N

>  <Isomeric SMILES>
CC(C)[C@@H](C(=O)NCC(=O)N[C@H](CC1=CNC2=CC=CC=C21)C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)NC(=O)[C@@H](CC3=CNC4=CC=CC=C43)NC(=O)[C@H](CC5=CC=C(C=C5)O)NC(=O)[C@H](CC(=O)O)N

>  <InChI Std. ID>
InChI=1S/C48H60N12O11/c1-25(2)41(46(69)55-24-39(62)56-37(19-27-22-53-33-10-5-3-8-30(27)33)44(67)57-35(47(70)71)12-7-17-52-48(50)51)60-45(68)38(20-28-23-54-34-11-6-4-9-31(28)34)59-43(66)36(18-26-13-15-29(61)16-14-26)58-42(65)32(49)21-40(63)64/h3-6,8-11,13-16,22-23,25,32,35-38,41,53-54,61H,7,12,17-21,24,49H2,1-2H3,(H,55,69)(H,56,62)(H,57,67)(H,58,65)(H,59,66)(H,60,68)(H,63,64)(H,70,71)(H4,50,51,52)/t32-,35-,36-,37+,38+,41-/m0/s1

>  <InChI Key>
FKGMYQLIIAUAEG-IWYPZQBHSA-N

