
 CHEMBL3277915

129130  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL3277915

>  <PubChem CID>
90680084

>  <Formula>
C41H63N11O12S2

>  <Molecular Weight>
966.140000

>  <IUPAC Name>
(4R,7S,10S,13S,16S)-7-(2-amino-2-oxoethyl)-N-[(2S)-1-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-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>
-2.1

>  <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)NC(C)C(=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)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N)CC(=O)N)CCC(=O)N

>  <InChI Std. ID>
InChI=1S/C41H63N11O12S2/c1-6-21(4)34-41(64)48-25(11-12-30(42)54)37(60)50-28(17-31(43)55)38(61)51-29(40(63)46-22(5)35(58)49-26(15-20(2)3)36(59)45-18-32(44)56)19-66-65-14-13-33(57)47-27(39(62)52-34)16-23-7-9-24(53)10-8-23/h7-10,20-22,25-29,34,53H,6,11-19H2,1-5H3,(H2,42,54)(H2,43,55)(H2,44,56)(H,45,59)(H,46,63)(H,47,57)(H,48,64)(H,49,58)(H,50,60)(H,51,61)(H,52,62)/t21-,22-,25-,26-,27-,28-,29-,34-/m0/s1

>  <InChI Key>
ARCZVSMLYIDZTO-ZDWBZYQISA-N

