
 CHEMBL3277916

126127  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL3277916

>  <PubChem CID>
90680085

>  <Formula>
C40H61N11O12S2

>  <Molecular Weight>
952.113000

>  <IUPAC Name>
(4R,7S,10S,13S,16S)-7-(2-amino-2-oxoethyl)-N-[2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]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-carboxamide

>  <XlogP>
-2.5

>  <Hydrogen Bond Donors>
12

>  <Hydrogen Bond Acceptors>
14

>  <Canonical SMILES>
CCC(C)C1C(=O)NC(C(=O)NC(C(=O)NC(CSSCCC(=O)NC(C(=O)N1)CC2=CC=C(C=C2)O)C(=O)NCC(=O)NC(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](CSSCCC(=O)N[C@H](C(=O)N1)CC2=CC=C(C=C2)O)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N)CC(=O)N)CCC(=O)N

>  <InChI Std. ID>
InChI=1S/C40H61N11O12S2/c1-5-21(4)34-40(63)48-24(10-11-29(41)53)37(60)49-27(16-30(42)54)38(61)50-28(36(59)45-18-33(57)47-25(14-20(2)3)35(58)44-17-31(43)55)19-65-64-13-12-32(56)46-26(39(62)51-34)15-22-6-8-23(52)9-7-22/h6-9,20-21,24-28,34,52H,5,10-19H2,1-4H3,(H2,41,53)(H2,42,54)(H2,43,55)(H,44,58)(H,45,59)(H,46,56)(H,47,57)(H,48,63)(H,49,60)(H,50,61)(H,51,62)/t21-,24-,25-,26-,27-,28-,34-/m0/s1

>  <InChI Key>
BFSFGBPLZATHKC-FNRQIBBHSA-N

