
 CHEMBL436891

180183  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL436891

>  <PubChem CID>
44296159

>  <Formula>
C62H85N13O18S2

>  <Molecular Weight>
1364.555000

>  <IUPAC Name>
(4S)-4-amino-5-[[(2S,3R)-1-[[1-[[(2S)-1-[[(2R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2R)-1-[[(1S)-1-carboxy-2-methylpropyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid

>  <XlogP>
-4.7

>  <Hydrogen Bond Donors>
20

>  <Hydrogen Bond Acceptors>
22

>  <Canonical SMILES>
CC(C)C(C(=O)O)NC(=O)C(CS)NC(=O)C(CC1=CC=C(C=C1)O)NC(=O)C(CCCCN)NC(=O)C(CC2=CNC3=CC=CC=C32)NC(=O)C(CC4=CC=CC=C4)NC(=O)C(CS)NC(=O)C(CC(=O)O)NC(=O)C(C)NC(=O)C(C(C)O)NC(=O)C(CCC(=O)O)N

>  <Isomeric SMILES>
C[C@H]([C@@H](C(=O)NC(C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CS)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC2=CNC3=CC=CC=C32)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC4=CC=C(C=C4)O)C(=O)N[C@@H](CS)C(=O)N[C@@H](C(C)C)C(=O)O)NC(=O)[C@H](CCC(=O)O)N)O

>  <InChI Std. ID>
InChI=1S/C62H85N13O18S2/c1-31(2)50(62(92)93)74-60(90)47(30-95)73-56(86)43(25-35-17-19-37(77)20-18-35)69-54(84)41(16-10-11-23-63)67-57(87)44(26-36-28-65-40-15-9-8-14-38(36)40)71-55(85)42(24-34-12-6-5-7-13-34)70-59(89)46(29-94)72-58(88)45(27-49(80)81)68-52(82)32(3)66-61(91)51(33(4)76)75-53(83)39(64)21-22-48(78)79/h5-9,12-15,17-20,28,31-33,39,41-47,50-51,65,76-77,94-95H,10-11,16,21-27,29-30,63-64H2,1-4H3,(H,66,91)(H,67,87)(H,68,82)(H,69,84)(H,70,89)(H,71,85)(H,72,88)(H,73,86)(H,74,90)(H,75,83)(H,78,79)(H,80,81)(H,92,93)/t32?,33-,39+,41+,42+,43+,44+,45+,46+,47+,50+,51+/m1/s1

>  <InChI Key>
CPMNSMMNGMGFRR-BLWYKGBZSA-N

