
 CHEMBL3663361

142145  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL3663361

>  <PubChem CID>
89602949

>  <Formula>
C48H67N17O10

>  <Molecular Weight>
1042.173000

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

>  <XlogP>
-3.1

>  <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)CO)CC2=CC=C(C=C2)C#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)CO)CC2=CC=C(C=C2)C#N)CCCN=C(N)N)CC3=CNC4=CC=CC=C43)C(=O)N

>  <InChI Std. ID>
InChI=1S/C48H67N17O10/c1-26(67)59-33(10-5-19-56-47(51)52)41(70)62-35-16-17-39(68)55-18-4-9-32(40(50)69)60-45(74)37(22-29-24-58-31-8-3-2-7-30(29)31)64-42(71)34(11-6-20-57-48(53)54)61-44(73)36(21-27-12-14-28(23-49)15-13-27)63-46(75)38(25-66)65-43(35)72/h2-3,7-8,12-15,24,32-38,58,66H,4-6,9-11,16-22,25H2,1H3,(H2,50,69)(H,55,68)(H,59,67)(H,60,74)(H,61,73)(H,62,70)(H,63,75)(H,64,71)(H,65,72)(H4,51,52,56)(H4,53,54,57)/t32-,33-,34-,35-,36+,37-,38-/m0/s1

>  <InChI Key>
BEWAJKVPEQRJLN-WXGGJXKYSA-N

