
 CHEMBL3331511

134138  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL3331511

>  <PubChem CID>
118713811

>  <Formula>
C50H62N10O10S2

>  <Molecular Weight>
1027.226000

>  <IUPAC Name>
(2S)-2-amino-N-[(4R,10S,15S,21R)-21-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-10,15-dibenzyl-3,3,22,22-tetramethyl-5,8,11,14,17,20-hexaoxo-1,2-dithia-6,9,12,13,16,19-hexazacyclodocos-4-yl]-3-(4-hydroxyphenyl)propanamide

>  <XlogP>
2.3

>  <Hydrogen Bond Donors>
12

>  <Hydrogen Bond Acceptors>
14

>  <Canonical SMILES>
CC1(C(C(=O)NCC(=O)NC(C(=O)NNC(=O)C(NC(=O)CNC(=O)C(C(SS1)(C)C)NC(=O)C(CC2=CC=C(C=C2)O)N)CC3=CC=CC=C3)CC4=CC=CC=C4)NC(=O)C(CC5=CC=C(C=C5)O)N)C

>  <Isomeric SMILES>
CC1([C@@H](C(=O)NCC(=O)N[C@H](C(=O)NNC(=O)[C@@H](NC(=O)CNC(=O)[C@H](C(SS1)(C)C)NC(=O)[C@H](CC2=CC=C(C=C2)O)N)CC3=CC=CC=C3)CC4=CC=CC=C4)NC(=O)[C@H](CC5=CC=C(C=C5)O)N)C

>  <InChI Std. ID>
InChI=1S/C50H62N10O10S2/c1-49(2)41(57-43(65)35(51)23-31-15-19-33(61)20-16-31)47(69)53-27-39(63)55-37(25-29-11-7-5-8-12-29)45(67)59-60-46(68)38(26-30-13-9-6-10-14-30)56-40(64)28-54-48(70)42(50(3,4)72-71-49)58-44(66)36(52)24-32-17-21-34(62)22-18-32/h5-22,35-38,41-42,61-62H,23-28,51-52H2,1-4H3,(H,53,69)(H,54,70)(H,55,63)(H,56,64)(H,57,65)(H,58,66)(H,59,67)(H,60,68)/t35-,36-,37-,38-,41+,42+/m0/s1

>  <InChI Key>
BNEJMYFGXBQLFU-DGLGNKQCSA-N

