
 CHEMBL424934

208210  0  0  0  0  0  0  0  0999 V2000
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 96194  1  0  0  0
 97 98  1  0  0  0
 97195  1  0  0  0
 97196  1  0  0  0
 98197  1  0  0  0
 98198  1  0  0  0
 99100  1  0  0  0
 99199  1  0  0  0
 99200  1  0  0  0
100101  1  0  0  0
100201  1  0  0  0
100202  1  0  0  0
101102  1  0  0  0
101203  1  0  0  0
101204  1  0  0  0
102103  2  0  0  0
103105  1  0  0  0
103104  1  0  0  0
104205  1  0  0  0
104206  1  0  0  0
105207  1  0  0  0
105208  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL424934

>  <PubChem CID>
25077910

>  <Formula>
C64H103N23O16S2

>  <Molecular Weight>
1514.793000

>  <IUPAC Name>
(4R,7S,10S,13S,16S,19S,22S,25R)-7,19-bis(4-aminobutyl)-25-[[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]-10,22-bis[3-(diaminomethylideneamino)propyl]-16-(hydroxymethyl)-13-methyl-6,9,12,15,18,21,24-heptaoxo-1,2-dithia-5,8,11,14,17,20,23-heptazacyclohexacosane-4-carboxamide

>  <XlogP>
-6.9

>  <Hydrogen Bond Donors>
23

>  <Hydrogen Bond Acceptors>
23

>  <Canonical SMILES>
CC1C(=O)NC(C(=O)NC(C(=O)NC(CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CO)CCCCN)CCCN=C(N)N)NC(=O)CNC(=O)C(C(C)O)NC(=O)C(CC2=CC=CC=C2)NC(=O)CNC(=O)CNC(=O)C(CC3=CC=CC=C3)N)C(=O)N)CCCCN)CCCN=C(N)N

>  <Isomeric SMILES>
C[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)CO)CCCCN)CCCN=C(N)N)NC(=O)CNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)CNC(=O)CNC(=O)[C@H](CC3=CC=CC=C3)N)C(=O)N)CCCCN)CCCN=C(N)N

>  <InChI Std. ID>
InChI=1S/C64H103N23O16S2/c1-35-53(94)81-42(21-13-25-73-63(69)70)55(96)83-41(20-10-12-24-66)58(99)86-46(52(68)93)33-104-105-34-47(61(102)84-43(22-14-26-74-64(71)72)56(97)82-40(19-9-11-23-65)57(98)85-45(32-88)60(101)78-35)80-50(92)31-77-62(103)51(36(2)89)87-59(100)44(28-38-17-7-4-8-18-38)79-49(91)30-75-48(90)29-76-54(95)39(67)27-37-15-5-3-6-16-37/h3-8,15-18,35-36,39-47,51,88-89H,9-14,19-34,65-67H2,1-2H3,(H2,68,93)(H,75,90)(H,76,95)(H,77,103)(H,78,101)(H,79,91)(H,80,92)(H,81,94)(H,82,97)(H,83,96)(H,84,102)(H,85,98)(H,86,99)(H,87,100)(H4,69,70,73)(H4,71,72,74)/t35-,36+,39-,40-,41-,42-,43-,44-,45-,46-,47-,51-/m0/s1

>  <InChI Key>
BOOYIIHOMIIRQN-MNUBKGRXSA-N

