
 CHEMBL411230

196199  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL411230

>  <PubChem CID>
44287822

>  <Formula>
C64H100N18O13S

>  <Molecular Weight>
1361.677000

>  <IUPAC Name>
(2S)-2-[[(2R)-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-[[2-[[(2S)-1-[[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-4-phenylbutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1,5-dioxopentan-2-yl]pentanediamide

>  <XlogP>
-2.0

>  <Hydrogen Bond Donors>
15

>  <Hydrogen Bond Acceptors>
17

>  <Canonical SMILES>
CC(C)CC(C(=O)NC(CCSC)C(=O)N)NC(=O)CNC(=O)C(CCC1=CC=CC=C1)NC(=O)C(CC2=CC=CC=C2)NC(=O)C(CCC(=O)N)NC(=O)C(CCC(=O)N)NC(=O)C3CCCN3C(=O)C(CCCCN)NC(=O)C4CCCN4C(=O)C(CCCN=C(N)N)N

>  <Isomeric SMILES>
CC(C)C[C@@H](C(=O)N[C@@H](CCSC)C(=O)N)NC(=O)CNC(=O)[C@H](CCC1=CC=CC=C1)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H]3CCCN3C(=O)[C@H](CCCCN)NC(=O)[C@@H]4CCCN4C(=O)[C@H](CCCN=C(N)N)N

>  <InChI Std. ID>
InChI=1S/C64H100N18O13S/c1-38(2)35-47(58(90)75-42(54(69)86)29-34-96-3)74-53(85)37-73-55(87)43(24-23-39-15-6-4-7-16-39)76-59(91)48(36-40-17-8-5-9-18-40)80-57(89)44(25-27-51(67)83)77-56(88)45(26-28-52(68)84)78-60(92)50-22-14-33-82(50)63(95)46(20-10-11-30-65)79-61(93)49-21-13-32-81(49)62(94)41(66)19-12-31-72-64(70)71/h4-9,15-18,38,41-50H,10-14,19-37,65-66H2,1-3H3,(H2,67,83)(H2,68,84)(H2,69,86)(H,73,87)(H,74,85)(H,75,90)(H,76,91)(H,77,88)(H,78,92)(H,79,93)(H,80,89)(H4,70,71,72)/t41-,42-,43-,44-,45-,46-,47-,48-,49-,50+/m0/s1

>  <InChI Key>
JNZJMAUXRXJFQE-TYCQRAKYSA-N

