
 CHEMBL2304085

189194  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL2304085

>  <PubChem CID>
44271093

>  <Formula>
C64H97N15O12S

>  <Molecular Weight>
1300.633000

>  <IUPAC Name>
methyl (2R)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2R)-1-[(2S)-1-[(2S)-6-amino-2-[[(2S)-1-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-4-methylsulfanylbutanoate

>  <XlogP>
1.6

>  <Hydrogen Bond Donors>
10

>  <Hydrogen Bond Acceptors>
16

>  <Canonical SMILES>
CC(C)CC(C(=O)NC(CCSC)C(=O)OC)NC(=O)CNC(=O)C(CC1=CC=CC=C1)NC(=O)C(CC2=CC=CC=C2)NC(=O)C3CCCN3C(=O)C4CCCN4C(=O)C5CCCN5C(=O)C(CCCCN)NC(=O)C6CCCN6C(=O)C(CCCN=C(N)N)N

>  <Isomeric SMILES>
CC(C)C[C@@H](C(=O)N[C@H](CCSC)C(=O)OC)NC(=O)CNC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@@H]3CCCN3C(=O)[C@H]4CCCN4C(=O)[C@@H]5CCCN5C(=O)[C@H](CCCCN)NC(=O)[C@@H]6CCCN6C(=O)[C@H](CCCN=C(N)N)N

>  <InChI Std. ID>
InChI=1S/C64H97N15O12S/c1-40(2)36-46(55(82)73-45(28-35-92-4)63(90)91-3)71-53(80)39-70-54(81)47(37-41-18-7-5-8-19-41)74-56(83)48(38-42-20-9-6-10-21-42)75-58(85)50-25-15-32-77(50)61(88)52-27-17-34-79(52)62(89)51-26-16-33-78(51)60(87)44(23-11-12-29-65)72-57(84)49-24-14-31-76(49)59(86)43(66)22-13-30-69-64(67)68/h5-10,18-21,40,43-52H,11-17,22-39,65-66H2,1-4H3,(H,70,81)(H,71,80)(H,72,84)(H,73,82)(H,74,83)(H,75,85)(H4,67,68,69)/t43-,44-,45+,46-,47-,48-,49-,50-,51-,52+/m0/s1

>  <InChI Key>
CCZJELKKROHINC-LOWGOAEZSA-N

