
 CHEMBL438234

204205  0  0  0  0  0  0  0  0999 V2000
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 92 97  1  0  0  0
 92 93  1  0  0  0
 92193  1  0  0  0
 93 94  1  0  0  0
 93194  1  0  0  0
 93195  1  0  0  0
 94 95  1  0  0  0
 94196  1  0  0  0
 94197  1  0  0  0
 95 96  1  0  0  0
 95198  1  0  0  0
 95199  1  0  0  0
 96 97  1  0  0  0
 96200  1  0  0  0
 96201  1  0  0  0
 97202  1  0  0  0
 97203  1  0  0  0
 98204  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL438234

>  <PubChem CID>
10582318

>  <Formula>
C61H106N22O15

>  <Molecular Weight>
1387.658000

>  <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-[[2-(cyclohexylmethylamino)acetyl]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>
-6.1

>  <Hydrogen Bond Donors>
22

>  <Hydrogen Bond Acceptors>
20

>  <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)CNC(=O)CNCC2CCCCC2)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(=O)CNCC2CCCCC2)O

>  <InChI Std. ID>
InChI=1S/C61H106N22O15/c1-35(75-48(88)33-74-59(98)50(37(3)85)83-57(96)44(28-38-16-6-4-7-17-38)77-49(89)32-73-47(87)31-72-46(86)30-69-29-39-18-8-5-9-19-39)52(91)79-43(23-15-27-71-61(67)68)55(94)81-41(21-11-13-25-63)56(95)82-45(34-84)58(97)76-36(2)53(92)80-42(22-14-26-70-60(65)66)54(93)78-40(51(64)90)20-10-12-24-62/h4,6-7,16-17,35-37,39-45,50,69,84-85H,5,8-15,18-34,62-63H2,1-3H3,(H2,64,90)(H,72,86)(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)(H4,65,66,70)(H4,67,68,71)/t35-,36-,37+,40-,41-,42-,43-,44-,45-,50-/m0/s1

>  <InChI Key>
OKDBNKAQIRMZBG-UVDGFCMYSA-N

