
 CHEMBL428167

177178  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL428167

>  <PubChem CID>
10630213

>  <Formula>
C55H88N20O14

>  <Molecular Weight>
1253.435000

>  <IUPAC Name>
(2S)-6-amino-N-[(2S)-1-[[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S,3R)-2-[[(2S)-2-[[2-[[2-[[2-(benzylamino)acetyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanamide

>  <XlogP>
-6.5

>  <Hydrogen Bond Donors>
20

>  <Hydrogen Bond Acceptors>
18

>  <Canonical SMILES>
CC(C(C(=O)NCC(=O)NC(C)C(=O)NC(CCCN=C(N)N)C(=O)NC(CCCCN)C(=O)NC(CO)C(=O)NC(C)C(=O)NC(CCCN=C(N)N)C(=O)N)NC(=O)C(CC1=CC=CC=C1)NC(=O)CNC(=O)CNC(=O)CNCC2=CC=CC=C2)O

>  <Isomeric SMILES>
C[C@H]([C@@H](C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)CNC(=O)CNC(=O)CNCC2=CC=CC=C2)O

>  <InChI Std. ID>
InChI=1S/C55H88N20O14/c1-31(68-43(80)29-67-53(89)45(33(3)77)75-51(87)39(24-34-14-6-4-7-15-34)70-44(81)28-66-42(79)27-65-41(78)26-62-25-35-16-8-5-9-17-35)47(83)72-38(20-13-23-64-55(60)61)49(85)73-37(18-10-11-21-56)50(86)74-40(30-76)52(88)69-32(2)48(84)71-36(46(57)82)19-12-22-63-54(58)59/h4-9,14-17,31-33,36-40,45,62,76-77H,10-13,18-30,56H2,1-3H3,(H2,57,82)(H,65,78)(H,66,79)(H,67,89)(H,68,80)(H,69,88)(H,70,81)(H,71,84)(H,72,83)(H,73,85)(H,74,86)(H,75,87)(H4,58,59,63)(H4,60,61,64)/t31-,32-,33+,36-,37-,38-,39-,40-,45-/m0/s1

>  <InChI Key>
BJKJDJZTQMDULJ-RYENBGSASA-N

