
 CHEMBL1165734

162166  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL1165734

>  <PubChem CID>
10920324

>  <Formula>
C57H76N12O15S2

>  <Molecular Weight>
1233.424000

>  <IUPAC Name>
(2S)-2-[[(4R,7S,10S,13S,16S,19R)-10-(4-aminobutyl)-19-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]propanoyl]amino]-3-carboxypropanoyl]amino]-16-benzyl-7-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]amino]-3-methylbutanoic acid

>  <XlogP>
-4.1

>  <Hydrogen Bond Donors>
16

>  <Hydrogen Bond Acceptors>
19

>  <Canonical SMILES>
CC(C)C(C(=O)O)NC(=O)C1CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CC2=CC=C(C=C2)O)CCCCN)CC3=CNC4=CC=CC=C43)CC5=CC=CC=C5)NC(=O)C(CC(=O)O)NC(=O)C(C)NC(=O)C(C(C)O)N

>  <Isomeric SMILES>
C[C@H]([C@@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H]1CSSC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC1=O)CC2=CC=CC=C2)CC3=CNC4=CC=CC=C43)CCCCN)CC5=CC=C(C=C5)O)C(=O)N[C@@H](C(C)C)C(=O)O)N)O

>  <InChI Std. ID>
InChI=1S/C57H76N12O15S2/c1-29(2)47(57(83)84)69-55(81)44-28-86-85-27-43(67-53(79)42(25-45(72)73)63-48(74)30(3)61-56(82)46(59)31(4)70)54(80)65-39(22-32-12-6-5-7-13-32)50(76)66-41(24-34-26-60-37-15-9-8-14-36(34)37)52(78)62-38(16-10-11-21-58)49(75)64-40(51(77)68-44)23-33-17-19-35(71)20-18-33/h5-9,12-15,17-20,26,29-31,38-44,46-47,60,70-71H,10-11,16,21-25,27-28,58-59H2,1-4H3,(H,61,82)(H,62,78)(H,63,74)(H,64,75)(H,65,80)(H,66,76)(H,67,79)(H,68,77)(H,69,81)(H,72,73)(H,83,84)/t30-,31+,38-,39-,40-,41-,42-,43-,44-,46-,47-/m0/s1

>  <InChI Key>
OSAAGHNIQWODAC-MIBPFTBTSA-N

