
 CHEMBL407854

164167  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL407854

>  <PubChem CID>
44273979

>  <Formula>
C56H80N12O16

>  <Molecular Weight>
1177.324000

>  <IUPAC Name>
(4S)-4-[[(2S)-1-[2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S,3R)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-5-[[(2S)-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid

>  <XlogP>
-2.9

>  <Hydrogen Bond Donors>
13

>  <Hydrogen Bond Acceptors>
17

>  <Canonical SMILES>
CC(C)C(C(=O)NCC(=O)N1CCCC1C(=O)NC(CCC(=O)O)C(=O)NC(C)C(=O)NC(CC2=CC=CC=C2)C(=O)O)NC(=O)C(CC(=O)N)NC(=O)C(C(C)O)NC(=O)C3CCCN3C(=O)C(C(C)C)NC(=O)C(CC4=CC=CC=C4)N

>  <Isomeric SMILES>
C[C@H]([C@@H](C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](C(C)C)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)O)NC(=O)[C@@H]3CCCN3C(=O)[C@H](C(C)C)NC(=O)[C@H](CC4=CC=CC=C4)N)O

>  <InChI Std. ID>
InChI=1S/C56H80N12O16/c1-29(2)44(53(80)59-28-42(71)67-23-13-19-39(67)51(78)61-36(21-22-43(72)73)49(76)60-31(5)47(74)63-38(56(83)84)26-34-17-11-8-12-18-34)64-50(77)37(27-41(58)70)62-54(81)46(32(6)69)66-52(79)40-20-14-24-68(40)55(82)45(30(3)4)65-48(75)35(57)25-33-15-9-7-10-16-33/h7-12,15-18,29-32,35-40,44-46,69H,13-14,19-28,57H2,1-6H3,(H2,58,70)(H,59,80)(H,60,76)(H,61,78)(H,62,81)(H,63,74)(H,64,77)(H,65,75)(H,66,79)(H,72,73)(H,83,84)/t31-,32+,35-,36-,37-,38-,39-,40-,44-,45-,46-/m0/s1

>  <InChI Key>
AVBFNLYOPJPZEI-WZZBYECKSA-N

