
 CHEMBL3315139

144148  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL3315139

>  <PubChem CID>
10931175

>  <Formula>
C52H68N10O12S2

>  <Molecular Weight>
1089.294000

>  <IUPAC Name>
(2S)-2-[[(4R,7S,10S,13S,16S,19R)-10-(4-aminobutyl)-19-[[(2S)-2-amino-3-carboxypropanoyl]amino]-16-benzyl-7-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-20,20-dimethyl-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]amino]-3-methylbutanoic acid

>  <XlogP>
-2.3

>  <Hydrogen Bond Donors>
13

>  <Hydrogen Bond Acceptors>
16

>  <Canonical SMILES>
CC(C)C(C(=O)O)NC(=O)C1CSSC(C(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)N)(C)C

>  <Isomeric SMILES>
CC(C)[C@@H](C(=O)O)NC(=O)[C@@H]1CSSC([C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)CC2=CC=C(C=C2)O)CCCCN)CC3=CNC4=CC=CC=C43)CC5=CC=CC=C5)NC(=O)[C@H](CC(=O)O)N)(C)C

>  <InChI Std. ID>
InChI=1S/C52H68N10O12S2/c1-28(2)42(51(73)74)61-49(71)40-27-75-76-52(3,4)43(62-44(66)34(54)25-41(64)65)50(72)59-38(22-29-12-6-5-7-13-29)46(68)58-39(24-31-26-55-35-15-9-8-14-33(31)35)48(70)56-36(16-10-11-21-53)45(67)57-37(47(69)60-40)23-30-17-19-32(63)20-18-30/h5-9,12-15,17-20,26,28,34,36-40,42-43,55,63H,10-11,16,21-25,27,53-54H2,1-4H3,(H,56,70)(H,57,67)(H,58,68)(H,59,72)(H,60,69)(H,61,71)(H,62,66)(H,64,65)(H,73,74)/t34-,36-,37-,38-,39-,40-,42-,43+/m0/s1

>  <InChI Key>
IWPZSQYTMKMNRX-FLECMKQLSA-N

