
 CHEMBL3646886

144147  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL3646886

>  <PubChem CID>
88590708

>  <Formula>
C48H69N17O10

>  <Molecular Weight>
1044.189000

>  <IUPAC Name>
(2S,5R,8S,11S,14S,22S)-22-[[(2R)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-2-(2-amino-2-oxoethyl)-5-benzyl-8-[3-(diaminomethylideneamino)propyl]-11-(1H-indol-3-ylmethyl)-3,6,9,12,17,23-hexaoxo-1,4,7,10,13,18-hexazacyclotricosane-14-carboxamide

>  <XlogP>
-3.9

>  <Hydrogen Bond Donors>
15

>  <Hydrogen Bond Acceptors>
12

>  <Canonical SMILES>
CC(=O)NC(CCCN=C(N)N)C(=O)NC1CCCNC(=O)CCC(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC1=O)CC(=O)N)CC2=CC=CC=C2)CCCN=C(N)N)CC3=CNC4=CC=CC=C43)C(=O)N

>  <Isomeric SMILES>
CC(=O)N[C@H](CCCN=C(N)N)C(=O)N[C@H]1CCCNC(=O)CC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H](NC1=O)CC(=O)N)CC2=CC=CC=C2)CCCN=C(N)N)CC3=CNC4=CC=CC=C43)C(=O)N

>  <InChI Std. ID>
InChI=1S/C48H69N17O10/c1-26(66)59-32(14-8-20-56-47(51)52)41(70)61-33-15-7-19-55-39(68)18-17-31(40(50)69)60-45(74)36(23-28-25-58-30-13-6-5-12-29(28)30)64-42(71)34(16-9-21-57-48(53)54)62-44(73)35(22-27-10-3-2-4-11-27)63-46(75)37(24-38(49)67)65-43(33)72/h2-6,10-13,25,31-37,58H,7-9,14-24H2,1H3,(H2,49,67)(H2,50,69)(H,55,68)(H,59,66)(H,60,74)(H,61,70)(H,62,73)(H,63,75)(H,64,71)(H,65,72)(H4,51,52,56)(H4,53,54,57)/t31-,32+,33-,34-,35+,36-,37-/m0/s1

>  <InChI Key>
BOAIJXQJMLWMSF-GWZAZKCQSA-N

