
 CHEMBL2304098

217224  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL2304098

>  <PubChem CID>
44271120

>  <Formula>
C76H106N20O14S

>  <Molecular Weight>
1555.870000

>  <IUPAC Name>
(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-5-amino-2-[[(2S)-5-amino-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-1-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-4-methylsulfanylbutanoic acid

>  <XlogP>
-1.6

>  <Hydrogen Bond Donors>
18

>  <Hydrogen Bond Acceptors>
18

>  <Canonical SMILES>
CC(C)CC(C(=O)NC(CCSC)C(=O)O)NC(=O)C(CC1=CNC2=CC=CC=C21)NC(=O)C(CC3=CNC4=CC=CC=C43)NC(=O)C(CC5=CNC6=CC=CC=C65)NC(=O)C(CCC(=O)N)NC(=O)C(CCC(=O)N)NC(=O)C7CCCN7C(=O)C(CCCCN)NC(=O)C8CCCN8C(=O)C(CCCN=C(N)N)N

>  <Isomeric SMILES>
CC(C)C[C@@H](C(=O)N[C@H](CCSC)C(=O)O)NC(=O)[C@@H](CC1=CNC2=CC=CC=C21)NC(=O)[C@H](CC3=CNC4=CC=CC=C43)NC(=O)[C@@H](CC5=CNC6=CC=CC=C65)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@@H]7CCCN7C(=O)[C@H](CCCCN)NC(=O)[C@@H]8CCCN8C(=O)[C@H](CCCN=C(N)N)N

>  <InChI Std. ID>
InChI=1S/C76H106N20O14S/c1-42(2)35-57(67(101)90-56(75(109)110)29-34-111-3)91-68(102)59(37-44-40-85-51-20-8-5-16-47(44)51)93-70(104)60(38-45-41-86-52-21-9-6-17-48(45)52)94-69(103)58(36-43-39-84-50-19-7-4-15-46(43)50)92-66(100)53(25-27-63(79)97)87-65(99)54(26-28-64(80)98)88-71(105)62-24-14-33-96(62)74(108)55(22-10-11-30-77)89-72(106)61-23-13-32-95(61)73(107)49(78)18-12-31-83-76(81)82/h4-9,15-17,19-21,39-42,49,53-62,84-86H,10-14,18,22-38,77-78H2,1-3H3,(H2,79,97)(H2,80,98)(H,87,99)(H,88,105)(H,89,106)(H,90,101)(H,91,102)(H,92,100)(H,93,104)(H,94,103)(H,109,110)(H4,81,82,83)/t49-,53-,54-,55-,56+,57-,58+,59+,60-,61-,62-/m0/s1

>  <InChI Key>
CQZSPIVYPKCTNT-SVMUELRZSA-N

