
 SCHEMBL8371464

145148  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
SCHEMBL8371464

>  <PubChem CID>
88287923

>  <Formula>
C48H70FN17O9

>  <Molecular Weight>
1048.196000

>  <IUPAC Name>
(2S,5R,8S,11S,14S,22S)-22-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-2-(2-aminoethyl)-8-[3-(diaminomethylideneamino)propyl]-5-[(3-fluorophenyl)methyl]-11-(1H-indol-3-ylmethyl)-3,6,9,12,19,23-hexaoxo-1,4,7,10,13,18-hexazacyclotricosane-14-carboxamide

>  <XlogP>
-3.2

>  <Hydrogen Bond Donors>
15

>  <Hydrogen Bond Acceptors>
13

>  <Canonical SMILES>
CC(=O)NC(CCCN=C(N)N)C(=O)NC1CCC(=O)NCCCC(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC1=O)CCN)CC2=CC(=CC=C2)F)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]1CCC(=O)NCCC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H](NC1=O)CCN)CC2=CC(=CC=C2)F)CCCN=C(N)N)CC3=CNC4=CC=CC=C43)C(=O)N

>  <InChI Std. ID>
InChI=1S/C48H70FN17O9/c1-26(67)60-33(13-6-20-57-47(52)53)41(70)63-35-15-16-39(68)56-19-5-12-32(40(51)69)61-46(75)38(24-28-25-59-31-11-3-2-10-30(28)31)66-42(71)34(14-7-21-58-48(54)55)62-45(74)37(23-27-8-4-9-29(49)22-27)65-44(73)36(17-18-50)64-43(35)72/h2-4,8-11,22,25,32-38,59H,5-7,12-21,23-24,50H2,1H3,(H2,51,69)(H,56,68)(H,60,67)(H,61,75)(H,62,74)(H,63,70)(H,64,72)(H,65,73)(H,66,71)(H4,52,53,57)(H4,54,55,58)/t32-,33-,34-,35-,36-,37+,38-/m0/s1

>  <InChI Key>
AWOIGQXOOIHLJT-IQSCWYJSSA-N

