
 CHEMBL427632

168172  0  0  0  0  0  0  0  0999 V2000
   14.1463    2.8611   12.4032 C   0  0  0  0  0
   12.8952    3.6036   11.9155 C   0  0  0  0  0
   13.0526    5.0862   12.2734 C   0  0  0  0  0
   12.6393    3.3698   10.4044 C   0  0  0  0  0
   12.3467    1.8770   10.1519 C   0  0  0  0  0
   13.1718    0.9824   10.0937 O   0  0  0  0  0
   11.0246    1.5934   10.1015 O   0  0  0  0  0
   11.4627    4.1300    9.9363 N   0  0  0  0  0
   11.3047    4.7550    8.7323 C   0  0  0  0  0
   10.2153    4.6366    8.1643 O   0  0  0  0  0
   12.4430    5.5589    8.0636 C   0  0  0  0  0
   13.2856    6.3151    9.0949 C   0  0  0  0  0
   14.2151    7.7159    8.4191 S   0  0  0  0  0
   13.2294    4.6895    7.1787 N   0  0  0  0  0
   13.2169    4.5601    5.8218 C   0  0  0  0  0
   13.6578    3.4980    5.3652 O   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL427632

>  <PubChem CID>
44296161

>  <Formula>
C59H80N12O15S2

>  <Molecular Weight>
1261.478000

>  <IUPAC Name>
(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-1-[(2S,3R)-2-amino-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-3-carboxypropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-sulfanylpropanoyl]amino]-3-methylbutanoic acid

>  <XlogP>
-3.6

>  <Hydrogen Bond Donors>
17

>  <Hydrogen Bond Acceptors>
19

>  <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)C5CCCN5C(=O)C(C(C)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)N[C@@H](CC3=CNC4=CC=CC=C43)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC5=CC=C(C=C5)O)C(=O)N[C@@H](CS)C(=O)N[C@@H](C(C)C)C(=O)O)N)O

>  <InChI Std. ID>
InChI=1S/C59H80N12O15S2/c1-31(2)49(59(85)86)70-56(82)45(30-88)69-52(78)41(25-34-18-20-36(73)21-19-34)64-50(76)39(16-9-10-22-60)63-53(79)42(26-35-28-62-38-15-8-7-14-37(35)38)66-51(77)40(24-33-12-5-4-6-13-33)65-55(81)44(29-87)68-54(80)43(27-47(74)75)67-57(83)46-17-11-23-71(46)58(84)48(61)32(3)72/h4-8,12-15,18-21,28,31-32,39-46,48-49,62,72-73,87-88H,9-11,16-17,22-27,29-30,60-61H2,1-3H3,(H,63,79)(H,64,76)(H,65,81)(H,66,77)(H,67,83)(H,68,80)(H,69,78)(H,70,82)(H,74,75)(H,85,86)/t32-,39+,40+,41+,42+,43+,44+,45+,46-,48+,49+/m1/s1

>  <InChI Key>
DNYPVZDKSSUOES-JVMQEBBWSA-N

