
 CHEMBL3354598

144146  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL3354598

>  <PubChem CID>
118720286

>  <Formula>
C49H71N11O12S

>  <Molecular Weight>
1038.232000

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

>  <XlogP>
0.0

>  <Hydrogen Bond Donors>
11

>  <Hydrogen Bond Acceptors>
13

>  <Canonical SMILES>
CCC(C)C1C(=O)NC(C(=O)NC(C(=O)NC(CCSCCC(=O)NC(C(=O)N1)CC2=CC=C(C=C2)O)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=C(C=C2)O)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/C49H71N11O12S/c1-5-29(4)43-48(71)56-33(15-16-38(50)62)45(68)58-37(25-39(51)63)46(69)57-34(18-21-73-22-19-41(65)54-36(47(70)59-43)24-31-11-13-32(61)14-12-31)49(72)60(20-17-30-9-7-6-8-10-30)27-42(66)55-35(23-28(2)3)44(67)53-26-40(52)64/h6-14,28-29,33-37,43,61H,5,15-27H2,1-4H3,(H2,50,62)(H2,51,63)(H2,52,64)(H,53,67)(H,54,65)(H,55,66)(H,56,71)(H,57,69)(H,58,68)(H,59,70)/t29-,33-,34-,35-,36-,37-,43-/m0/s1

>  <InChI Key>
BWNAYWOWQSTEQG-ASIWTYMMSA-N

