
 CHEMBL436879

209213  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL436879

>  <PubChem CID>
44297677

>  <Formula>
C69H108N18O13S

>  <Molecular Weight>
1429.796000

>  <IUPAC Name>
(2S)-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-1-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-N-[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(2R)-1-[[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]-2-propylpyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1,5-dioxopentan-2-yl]pentanediamide

>  <XlogP>
-0.5

>  <Hydrogen Bond Donors>
14

>  <Hydrogen Bond Acceptors>
17

>  <Canonical SMILES>
CCCC1(CCCN1C(=O)C(CC2=CC=CC=C2)NC(=O)C(CC3=CC=CC=C3)NC(=O)C(CCC(=O)N)NC(=O)C(CCC(=O)N)NC(=O)C4CCCN4C(=O)C(CCCCN)NC(=O)C5CCCN5C(=O)C(CCCN=C(N)N)N)C(=O)NC(CC(C)C)C(=O)NC(CCSC)C(=O)N

>  <Isomeric SMILES>
CCC[C@]1(CCCN1C(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@H](CC3=CC=CC=C3)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@@H]4CCCN4C(=O)[C@H](CCCCN)NC(=O)[C@@H]5CCCN5C(=O)[C@H](CCCN=C(N)N)N)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CCSC)C(=O)N

>  <InChI Std. ID>
InChI=1S/C69H108N18O13S/c1-5-31-69(67(100)84-50(39-42(2)3)60(93)78-46(57(74)90)30-38-101-4)32-17-37-87(69)66(99)52(41-44-20-10-7-11-21-44)83-61(94)51(40-43-18-8-6-9-19-43)82-59(92)47(26-28-55(72)88)79-58(91)48(27-29-56(73)89)80-62(95)54-25-16-36-86(54)65(98)49(23-12-13-33-70)81-63(96)53-24-15-35-85(53)64(97)45(71)22-14-34-77-68(75)76/h6-11,18-21,42,45-54H,5,12-17,22-41,70-71H2,1-4H3,(H2,72,88)(H2,73,89)(H2,74,90)(H,78,93)(H,79,91)(H,80,95)(H,81,96)(H,82,92)(H,83,94)(H,84,100)(H4,75,76,77)/t45-,46-,47-,48-,49-,50+,51-,52-,53-,54-,69-/m0/s1

>  <InChI Key>
CCDVRCVSRGFCLU-FUGJMIFVSA-N

