
 CHEMBL3349466

137141  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL3349466

>  <PubChem CID>
118718385

>  <Formula>
C46H68N10O11S2

>  <Molecular Weight>
1001.229000

>  <IUPAC Name>
(2S)-5-amino-2-[[(2S)-1-[(10R,13S,16S,19S,22R)-13-(2-amino-2-oxoethyl)-19-[(2S)-butan-2-yl]-16-[(1R)-1-hydroxyethyl]-22-(1H-indol-2-ylmethyl)-12,15,18,21,24-pentaoxo-7,8-dithia-11,14,17,20,23-pentazaspiro[5.19]pentacosane-10-carbonyl]pyrrolidine-2-carbonyl]amino]pentanoic acid

>  <XlogP>
-1.4

>  <Hydrogen Bond Donors>
11

>  <Hydrogen Bond Acceptors>
14

>  <Canonical SMILES>
CCC(C)C1C(=O)NC(C(=O)NC(C(=O)NC(CSSC2(CCCCC2)CC(=O)NC(C(=O)N1)CC3=CC4=CC=CC=C4N3)C(=O)N5CCCC5C(=O)NC(CCCN)C(=O)O)CC(=O)N)C(C)O

>  <Isomeric SMILES>
CC[C@H](C)[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CSSC2(CCCCC2)CC(=O)N[C@@H](C(=O)N1)CC3=CC4=CC=CC=C4N3)C(=O)N5CCC[C@H]5C(=O)N[C@@H](CCCN)C(=O)O)CC(=O)N)[C@@H](C)O

>  <InChI Std. ID>
InChI=1S/C46H68N10O11S2/c1-4-25(2)37-42(63)55-38(26(3)57)43(64)52-32(22-35(48)58)39(60)53-33(44(65)56-19-11-15-34(56)41(62)51-30(45(66)67)14-10-18-47)24-68-69-46(16-8-5-9-17-46)23-36(59)50-31(40(61)54-37)21-28-20-27-12-6-7-13-29(27)49-28/h6-7,12-13,20,25-26,30-34,37-38,49,57H,4-5,8-11,14-19,21-24,47H2,1-3H3,(H2,48,58)(H,50,59)(H,51,62)(H,52,64)(H,53,60)(H,54,61)(H,55,63)(H,66,67)/t25-,26+,30-,31+,32-,33-,34-,37-,38-/m0/s1

>  <InChI Key>
DWTAMXHTYCZNJY-OJYNAKEJSA-N

