
 CHEMBL415860

136140  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL415860

>  <PubChem CID>
44312330

>  <Formula>
C49H64N10O11S2

>  <Molecular Weight>
1033.230000

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

>  <XlogP>
-1.1

>  <Hydrogen Bond Donors>
13

>  <Hydrogen Bond Acceptors>
15

>  <Canonical SMILES>
CC(C1C(=O)NC(CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CCCCN)CC2=CNC3=CC=CC=C32)CC4=CC=CC=C4)NC(=O)C(CC5=CC=CC=C5)N)C(=O)NC(C(C)O)C(=O)O)O

>  <Isomeric SMILES>
C[C@H]([C@@H]1C(=O)N[C@H](CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N1)CCCCN)CC2=CNC3=CC=CC=C32)CC4=CC=CC=C4)NC(=O)[C@H](CC5=CC=CC=C5)N)C(=O)N[C@H]([C@@H](C)O)C(=O)O)O

>  <InChI Std. ID>
InChI=1S/C49H64N10O11S2/c1-27(60)40-48(68)57-39(47(67)59-41(28(2)61)49(69)70)26-72-71-25-38(56-42(62)33(51)21-29-13-5-3-6-14-29)46(66)54-36(22-30-15-7-4-8-16-30)44(64)55-37(23-31-24-52-34-18-10-9-17-32(31)34)45(65)53-35(43(63)58-40)19-11-12-20-50/h3-10,13-18,24,27-28,33,35-41,52,60-61H,11-12,19-23,25-26,50-51H2,1-2H3,(H,53,65)(H,54,66)(H,55,64)(H,56,62)(H,57,68)(H,58,63)(H,59,67)(H,69,70)/t27-,28-,33+,35+,36+,37-,38+,39-,40-,41-/m1/s1

>  <InChI Key>
KEKAEHDXIJNAIJ-ARNWWDNFSA-N

