
 CHEMBL2152066

166170  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL2152066

>  <PubChem CID>
71460254

>  <Formula>
C60H77N15O14

>  <Molecular Weight>
1232.367000

>  <IUPAC Name>
(2S)-N-[(2S)-1-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-3-amino-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-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>
-2.100

>  <Hydrogen Bond Donors>
17

>  <Hydrogen Bond Acceptors>
16

>  <Canonical SMILES>
CC(C)CC(C(=O)NC(CN)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](CN)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/C60H77N15O14/c1-32(2)21-42(55(84)74-47(28-61)59(88)69-41(52(65)81)23-33-11-5-3-6-12-33)68-51(80)30-67-54(83)43(24-34-13-7-4-8-14-34)71-60(89)48(31-76)75-58(87)46(27-50(64)79)73-56(85)44(25-36-29-66-40-16-10-9-15-38(36)40)72-57(86)45(26-49(63)78)70-53(82)39(62)22-35-17-19-37(77)20-18-35/h3-20,29,32,39,41-48,66,76-77H,21-28,30-31,61-62H2,1-2H3,(H2,63,78)(H2,64,79)(H2,65,81)(H,67,83)(H,68,80)(H,69,88)(H,70,82)(H,71,89)(H,72,86)(H,73,85)(H,74,84)(H,75,87)/t39-,41-,42-,43-,44-,45-,46-,47-,48-/m0/s1

>  <InChI Key>
HTIXSPCSTQKIDF-XCLFSWKQSA-N

