
 CHEMBL3104466

132136  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL3104466

>  <PubChem CID>
72792690

>  <Formula>
C48H63N9O10S2

>  <Molecular Weight>
990.205000

>  <IUPAC Name>


>  <XlogP>
-0.2

>  <Hydrogen Bond Donors>
10

>  <Hydrogen Bond Acceptors>
14

>  <Canonical SMILES>
CC(C)C(C(=O)O)NC(=O)C1CSSCC(C(=O)NC(C(=O)N2CC3=CC=CC=C3CC2C(=O)NC(C(=O)NC(C(=O)N1)CC4=CC=C(C=C4)O)CCCCN)CC5=CC=CC=C5)NC(=O)C(C)N

>  <Isomeric SMILES>
C[C@@H](C(=O)N[C@H]1CSSC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]2CC3=CC=CC=C3CN2C(=O)[C@@H](NC1=O)CC4=CC=CC=C4)CCCCN)CC5=CC=C(C=C5)O)C(=O)N[C@@H](C(C)C)C(=O)O)N

>  <InChI Std. ID>
InChI=1S/C48H63N9O10S2/c1-27(2)40(48(66)67)56-45(63)38-26-69-68-25-37(54-41(59)28(3)50)44(62)53-36(22-29-11-5-4-6-12-29)47(65)57-24-32-14-8-7-13-31(32)23-39(57)46(64)51-34(15-9-10-20-49)42(60)52-35(43(61)55-38)21-30-16-18-33(58)19-17-30/h4-8,11-14,16-19,27-28,34-40,58H,9-10,15,20-26,49-50H2,1-3H3,(H,51,64)(H,52,60)(H,53,62)(H,54,59)(H,55,61)(H,56,63)(H,66,67)/t28-,34-,35-,36-,37-,38-,39-,40-/m0/s1

>  <InChI Key>
DBXRUVMQELKXAA-RTDQNSAVSA-N

