
 CHEMBL3814744

138140  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL3814744

>  <PubChem CID>
127049923

>  <Formula>
C44H68N12O12S2

>  <Molecular Weight>
1021.220000

>  <IUPAC Name>
(2S)-1-[(4R,7S,10S,13S,16S,19R)-19-amino-7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-13-[(2S)-butan-2-yl]-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]-N-methylpyrrolidine-2-carboxamide

>  <XlogP>
-2.4

>  <Hydrogen Bond Donors>
11

>  <Hydrogen Bond Acceptors>
15

>  <Canonical SMILES>
CCC(C)C1C(=O)NC(C(=O)NC(C(=O)NC(CSSCC(C(=O)NC(C(=O)N1)CC2=CC=C(C=C2)O)N)C(=O)N3CCCC3C(=O)N(C)C(CC(C)C)C(=O)NCC(=O)N)CC(=O)N)CCC(=O)N

>  <Isomeric SMILES>
CC[C@H](C)[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CSSC[C@@H](C(=O)N[C@H](C(=O)N1)CC2=CC=C(C=C2)O)N)C(=O)N3CCC[C@H]3C(=O)N(C)[C@@H](CC(C)C)C(=O)NCC(=O)N)CC(=O)N)CCC(=O)N

>  <InChI Std. ID>
InChI=1S/C44H68N12O12S2/c1-6-23(4)36-42(66)50-27(13-14-33(46)58)38(62)52-29(18-34(47)59)39(63)53-30(21-70-69-20-26(45)37(61)51-28(40(64)54-36)17-24-9-11-25(57)12-10-24)43(67)56-15-7-8-31(56)44(68)55(5)32(16-22(2)3)41(65)49-19-35(48)60/h9-12,22-23,26-32,36,57H,6-8,13-21,45H2,1-5H3,(H2,46,58)(H2,47,59)(H2,48,60)(H,49,65)(H,50,66)(H,51,61)(H,52,62)(H,53,63)(H,54,64)/t23-,26-,27-,28-,29-,30-,31-,32-,36-/m0/s1

>  <InChI Key>
CEKOENSLWDLTMU-CKNUHMDMSA-N

