
 CHEMBL263859

178179  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL263859

>  <PubChem CID>
10630193

>  <Formula>
C55H90N20O13

>  <Molecular Weight>
1239.452000

>  <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-[[(2S)-2-amino-3-phenylpropyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanamide

>  <XlogP>
-6.2

>  <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)CNCC(CC2=CC=CC=C2)N)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[C@H](CC2=CC=CC=C2)N)O

>  <InChI Std. ID>
InChI=1S/C55H90N20O13/c1-31(68-43(79)29-67-53(88)45(33(3)77)75-51(86)40(25-35-16-8-5-9-17-35)70-44(80)28-66-42(78)27-63-26-36(57)24-34-14-6-4-7-15-34)47(82)72-39(20-13-23-65-55(61)62)49(84)73-38(18-10-11-21-56)50(85)74-41(30-76)52(87)69-32(2)48(83)71-37(46(58)81)19-12-22-64-54(59)60/h4-9,14-17,31-33,36-41,45,63,76-77H,10-13,18-30,56-57H2,1-3H3,(H2,58,81)(H,66,78)(H,67,88)(H,68,79)(H,69,87)(H,70,80)(H,71,83)(H,72,82)(H,73,84)(H,74,85)(H,75,86)(H4,59,60,64)(H4,61,62,65)/t31-,32-,33+,36-,37-,38-,39-,40-,41-,45-/m0/s1

>  <InChI Key>
UMWCHKUELVHHII-GETCNPENSA-N

