
 CHEMBL1631925

209211  0  0  0  0  0  0  0  0999 V2000
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 91 92  1  0  0  0
 91196  1  0  0  0
 91197  1  0  0  0
 92 93  1  0  0  0
 92198  1  0  0  0
 93 95  1  0  0  0
 93 94  2  0  0  0
 95103  1  0  0  0
 95 96  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
 97 98  2  0  0  0
 97102  1  0  0  0
 98 99  1  0  0  0
 98202  1  0  0  0
 99100  2  0  0  0
 99203  1  0  0  0
100101  1  0  0  0
100204  1  0  0  0
101102  2  0  0  0
101205  1  0  0  0
102206  1  0  0  0
103207  1  0  0  0
103208  1  0  0  0
104209  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1631925

>  <PubChem CID>
49850794

>  <Formula>
C65H105N23O16

>  <Molecular Weight>
1464.700000

>  <IUPAC Name>
(2S,5S,8S,11S,19S)-5-(4-aminobutyl)-19-[[2-[[(2S,3R)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-phenylpropanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-N-[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxopentan-2-yl]-2-[3-(diaminomethylideneamino)propyl]-8-(hydroxymethyl)-3,6,9,13,20-pentaoxo-1,4,7,10,14-pentazacycloicosane-11-carboxamide

>  <XlogP>
-7.1

>  <Hydrogen Bond Donors>
23

>  <Hydrogen Bond Acceptors>
21

>  <Canonical SMILES>
CC(C(C(=O)NCC(=O)NC1CCCCNC(=O)CC(NC(=O)C(NC(=O)C(NC(=O)C(NC1=O)CCCN=C(N)N)CCCCN)CO)C(=O)NC(CCCN=C(N)N)C(=O)NC(CCCCN)C(=O)N)NC(=O)C(CC2=CC=CC=C2)NC(=O)CNC(=O)CNC(=O)C(CC3=CC=CC=C3)N)O

>  <Isomeric SMILES>
C[C@H]([C@@H](C(=O)NCC(=O)N[C@H]1CCCCNC(=O)C[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC1=O)CCCN=C(N)N)CCCCN)CO)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(=O)N)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)CNC(=O)CNC(=O)[C@H](CC3=CC=CC=C3)N)O

>  <InChI Std. ID>
InChI=1S/C65H105N23O16/c1-37(90)53(88-61(102)46(31-39-18-6-3-7-19-39)81-51(93)34-77-50(92)33-78-55(96)40(68)30-38-16-4-2-5-17-38)63(104)79-35-52(94)80-42-22-10-13-27-74-49(91)32-47(60(101)85-44(23-14-28-75-64(70)71)57(98)82-41(54(69)95)20-8-11-25-66)86-62(103)48(36-89)87-59(100)43(21-9-12-26-67)83-58(99)45(84-56(42)97)24-15-29-76-65(72)73/h2-7,16-19,37,40-48,53,89-90H,8-15,20-36,66-68H2,1H3,(H2,69,95)(H,74,91)(H,77,92)(H,78,96)(H,79,104)(H,80,94)(H,81,93)(H,82,98)(H,83,99)(H,84,97)(H,85,101)(H,86,103)(H,87,100)(H,88,102)(H4,70,71,75)(H4,72,73,76)/t37-,40+,41+,42+,43+,44+,45+,46+,47+,48+,53+/m1/s1

>  <InChI Key>
GCXFOJZVOVEXPQ-WHDMMIDTSA-N

