
 CHEMBL3315145

142147  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL3315145

>  <PubChem CID>
118708010

>  <Formula>
C52H65N11O11S3

>  <Molecular Weight>
1116.338000

>  <IUPAC Name>
(2S)-2-[[(4R,7S,10S,13R,16S,19R)-19-[[(2S)-2-amino-3-carboxypropanoyl]amino]-10-(3-aminopropyl)-7-(1,3-benzothiazol-2-ylmethyl)-16-benzyl-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>
-1.8

>  <Hydrogen Bond Donors>
12

>  <Hydrogen Bond Acceptors>
17

>  <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=NC3=CC=CC=C3S2)CCCN)CC4=CNC5=CC=CC=C54)CC6=CC=CC=C6)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=NC3=CC=CC=C3S2)CCCN)CC4=CNC5=CC=CC=C54)CC6=CC=CC=C6)NC(=O)[C@H](CC(=O)O)N)(C)C

>  <InChI Std. ID>
InChI=1S/C52H65N11O11S3/c1-27(2)42(51(73)74)62-49(71)38-26-75-77-52(3,4)43(63-44(66)31(54)23-41(64)65)50(72)60-35(21-28-13-6-5-7-14-28)46(68)58-36(22-29-25-55-32-16-9-8-15-30(29)32)47(69)57-34(18-12-20-53)45(67)59-37(48(70)61-38)24-40-56-33-17-10-11-19-39(33)76-40/h5-11,13-17,19,25,27,31,34-38,42-43,55H,12,18,20-24,26,53-54H2,1-4H3,(H,57,69)(H,58,68)(H,59,67)(H,60,72)(H,61,70)(H,62,71)(H,63,66)(H,64,65)(H,73,74)/t31-,34-,35-,36+,37-,38-,42-,43+/m0/s1

>  <InChI Key>
IWWHDXWKVFMHKP-CZRYUMOFSA-N

