
 CHEMBL407461

200201  0  0  0  0  0  0  0  0999 V2000
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 97199  1  0  0  0
 98200  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL407461

>  <PubChem CID>
44327711

>  <Formula>
C61H102N22O15

>  <Molecular Weight>
1383.626000

>  <IUPAC Name>
(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S,3R)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanamide

>  <XlogP>
-7.1

>  <Hydrogen Bond Donors>
23

>  <Hydrogen Bond Acceptors>
21

>  <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)NC(CCCCN)C(=O)N)NC(=O)C(CC1=CC=CC=C1)NC(=O)CNC(=O)CNCC(CC2=CC=C(C=C2)O)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[C@@H](CCCCN)C(=O)N)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)CNC(=O)CNC[C@H](CC2=CC=C(C=C2)O)N)O

>  <InChI Std. ID>
InChI=1S/C61H102N22O15/c1-34(75-48(88)32-74-59(98)50(36(3)85)83-57(96)45(28-37-13-5-4-6-14-37)77-49(89)31-73-47(87)30-70-29-39(64)27-38-19-21-40(86)22-20-38)52(91)79-44(18-12-26-72-61(68)69)55(94)81-42(16-8-10-24-63)56(95)82-46(33-84)58(97)76-35(2)53(92)80-43(17-11-25-71-60(66)67)54(93)78-41(51(65)90)15-7-9-23-62/h4-6,13-14,19-22,34-36,39,41-46,50,70,84-86H,7-12,15-18,23-33,62-64H2,1-3H3,(H2,65,90)(H,73,87)(H,74,98)(H,75,88)(H,76,97)(H,77,89)(H,78,93)(H,79,91)(H,80,92)(H,81,94)(H,82,95)(H,83,96)(H4,66,67,71)(H4,68,69,72)/t34-,35-,36+,39-,41-,42-,43-,44-,45-,46-,50-/m0/s1

>  <InChI Key>
FZAFSNWWCNPHRX-HGVOWOLNSA-N

