
 CHEMBL441391

170172  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL441391

>  <PubChem CID>
44296600

>  <Formula>
C56H82N12O18S2

>  <Molecular Weight>
1275.458000

>  <IUPAC Name>
(4S)-4-amino-5-[[(2S,3R)-1-[(2R)-2-[[(2S)-1-[[(2R)-1-[[(2S)-1-[[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]-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]carbamoyl]pyrrolidin-1-yl]-3-hydroxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid

>  <XlogP>
-6.1

>  <Hydrogen Bond Donors>
18

>  <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(C)NC(=O)C(CC2=CC=CC=C2)NC(=O)C(CS)NC(=O)C(CC(=O)O)NC(=O)C3CCCN3C(=O)C(C(C)O)NC(=O)C(CCC(=O)O)N

>  <Isomeric SMILES>
C[C@H]([C@@H](C(=O)N1CCC[C@@H]1C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CS)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)NC(C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC3=CC=C(C=C3)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/C56H82N12O18S2/c1-28(2)44(56(85)86)66-53(82)40(27-88)65-50(79)37(24-32-15-17-33(70)18-16-32)61-48(77)35(13-8-9-21-57)60-46(75)29(3)59-49(78)36(23-31-11-6-5-7-12-31)62-52(81)39(26-87)64-51(80)38(25-43(73)74)63-54(83)41-14-10-22-68(41)55(84)45(30(4)69)67-47(76)34(58)19-20-42(71)72/h5-7,11-12,15-18,28-30,34-41,44-45,69-70,87-88H,8-10,13-14,19-27,57-58H2,1-4H3,(H,59,78)(H,60,75)(H,61,77)(H,62,81)(H,63,83)(H,64,80)(H,65,79)(H,66,82)(H,67,76)(H,71,72)(H,73,74)(H,85,86)/t29?,30-,34+,35+,36+,37+,38+,39+,40+,41-,44+,45+/m1/s1

>  <InChI Key>
BJAMTZMHRMORTN-ANRGEXKASA-N

