
 CHEMBL3354599

143145  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL3354599

>  <PubChem CID>
118720287

>  <Formula>
C49H71N11O11S

>  <Molecular Weight>
1022.233000

>  <IUPAC Name>
(4S,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)-16-benzyl-13-[(2S)-butan-2-yl]-6,9,12,15,18-pentaoxo-N-(2-phenylethyl)-1-thia-5,8,11,14,17-pentazacycloicosane-4-carboxamide

>  <XlogP>
0.3

>  <Hydrogen Bond Donors>
10

>  <Hydrogen Bond Acceptors>
12

>  <Canonical SMILES>
CCC(C)C1C(=O)NC(C(=O)NC(C(=O)NC(CCSCCC(=O)NC(C(=O)N1)CC2=CC=CC=C2)C(=O)N(CCC3=CC=CC=C3)CC(=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](CCSCCC(=O)N[C@H](C(=O)N1)CC2=CC=CC=C2)C(=O)N(CCC3=CC=CC=C3)CC(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N)CC(=O)N)CCC(=O)N

>  <InChI Std. ID>
InChI=1S/C49H71N11O11S/c1-5-30(4)43-48(70)56-33(16-17-38(50)61)45(67)58-37(26-39(51)62)46(68)57-34(19-22-72-23-20-41(64)54-36(47(69)59-43)25-32-14-10-7-11-15-32)49(71)60(21-18-31-12-8-6-9-13-31)28-42(65)55-35(24-29(2)3)44(66)53-27-40(52)63/h6-15,29-30,33-37,43H,5,16-28H2,1-4H3,(H2,50,61)(H2,51,62)(H2,52,63)(H,53,66)(H,54,64)(H,55,65)(H,56,70)(H,57,68)(H,58,67)(H,59,69)/t30-,33-,34-,35-,36-,37-,43-/m0/s1

>  <InChI Key>
CDKBANBBMSNGHU-YKEMCRMISA-N

