
 CHEMBL2152052

175179  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL2152052

>  <PubChem CID>
71458410

>  <Formula>
C63H83N15O14

>  <Molecular Weight>
1274.448000

>  <IUPAC Name>
(2S)-N-[(2S)-1-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]butanediamide

>  <XlogP>
-1.100

>  <Hydrogen Bond Donors>
17

>  <Hydrogen Bond Acceptors>
16

>  <Canonical SMILES>
CC(C)CC(C(=O)NC(CCCCN)C(=O)NC(CC1=CC=CC=C1)C(=O)N)NC(=O)CNC(=O)C(CC2=CC=CC=C2)NC(=O)C(CO)NC(=O)C(CC(=O)N)NC(=O)C(CC3=CNC4=CC=CC=C43)NC(=O)C(CC(=O)N)NC(=O)C(CC5=CC=C(C=C5)O)N

>  <Isomeric SMILES>
CC(C)C[C@@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N)NC(=O)CNC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CC3=CNC4=CC=CC=C43)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CC5=CC=C(C=C5)O)N

>  <InChI Std. ID>
InChI=1S/C63H83N15O14/c1-35(2)25-46(59(88)72-44(19-11-12-24-64)58(87)73-45(55(68)84)27-36-13-5-3-6-14-36)71-54(83)33-70-57(86)47(28-37-15-7-4-8-16-37)75-63(92)51(34-79)78-62(91)50(31-53(67)82)77-60(89)48(29-39-32-69-43-18-10-9-17-41(39)43)76-61(90)49(30-52(66)81)74-56(85)42(65)26-38-20-22-40(80)23-21-38/h3-10,13-18,20-23,32,35,42,44-51,69,79-80H,11-12,19,24-31,33-34,64-65H2,1-2H3,(H2,66,81)(H2,67,82)(H2,68,84)(H,70,86)(H,71,83)(H,72,88)(H,73,87)(H,74,85)(H,75,92)(H,76,90)(H,77,89)(H,78,91)/t42-,44-,45-,46-,47-,48-,49-,50-,51-/m0/s1

>  <InChI Key>
GROOMILQRYWLKS-IPHVNIDGSA-N

