
 CHEMBL412539

142145  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL412539

>  <PubChem CID>
44408751

>  <Formula>
C47H68N14O11S2

>  <Molecular Weight>
1069.268000

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

>  <XlogP>
-2.6

>  <Hydrogen Bond Donors>
12

>  <Hydrogen Bond Acceptors>
15

>  <Canonical SMILES>
CC1C(=O)NC(C(=O)NC(C(=O)NC(CSSCC(C(=O)NC(C(=O)N1CC2=CC=CC=C2)CC3=CC=C(C=C3)O)N)C(=O)N4CCCC4C(=O)NC(CCCN=C(N)N)C(=O)NCC(=O)N)CC(=O)N)C(C)C

>  <Isomeric SMILES>
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)N1CC2=CC=CC=C2)CC3=CC=C(C=C3)O)N)C(=O)N4CCC[C@H]4C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N)CC(=O)N)C(C)C

>  <InChI Std. ID>
InChI=1S/C47H68N14O11S2/c1-25(2)38-44(70)56-32(20-36(49)63)42(68)58-34(46(72)60-18-8-12-35(60)43(69)55-31(11-7-17-53-47(51)52)41(67)54-21-37(50)64)24-74-73-23-30(48)40(66)57-33(19-27-13-15-29(62)16-14-27)45(71)61(26(3)39(65)59-38)22-28-9-5-4-6-10-28/h4-6,9-10,13-16,25-26,30-35,38,62H,7-8,11-12,17-24,48H2,1-3H3,(H2,49,63)(H2,50,64)(H,54,67)(H,55,69)(H,56,70)(H,57,66)(H,58,68)(H,59,65)(H4,51,52,53)/t26-,30+,31-,32-,33-,34+,35-,38-/m0/s1

>  <InChI Key>
GREPIFGMIGHOAO-ANEKNDJZSA-N

