
 SCHEMBL8369995

146149  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
SCHEMBL8369995

>  <PubChem CID>
88287621

>  <Formula>
C49H70N18O9

>  <Molecular Weight>
1055.216000

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

>  <XlogP>
-3.6

>  <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=C2C#N)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=C2C#N)CCCN=C(N)N)CC3=CNC4=CC=CC=C43)C(=O)N

>  <InChI Std. ID>
InChI=1S/C49H70N18O9/c1-27(68)61-34(14-7-21-58-48(53)54)42(71)64-36-16-17-40(69)57-20-6-13-33(41(52)70)62-46(75)39(24-30-26-60-32-12-5-4-11-31(30)32)67-43(72)35(15-8-22-59-49(55)56)63-47(76)38(23-28-9-2-3-10-29(28)25-51)66-45(74)37(18-19-50)65-44(36)73/h2-5,9-12,26,33-39,60H,6-8,13-24,50H2,1H3,(H2,52,70)(H,57,69)(H,61,68)(H,62,75)(H,63,76)(H,64,71)(H,65,73)(H,66,74)(H,67,72)(H4,53,54,58)(H4,55,56,59)/t33-,34-,35-,36-,37-,38+,39-/m0/s1

>  <InChI Key>
BHDPSUNZDKCRLI-OFDRTADWSA-N

