
 CHEMBL1631924

230233  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL1631924

>  <PubChem CID>
53322001

>  <Formula>
C73H116N24O17

>  <Molecular Weight>
1601.882000

>  <IUPAC Name>
(1S,4S,7S,10S,18S,21S,24S,27S)-4,21-bis(4-aminobutyl)-10-[[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]-7,24-bis[3-(diaminomethylideneamino)propyl]-3,6,9,16,20,23,26,29,35-nonaoxo-5,8,15,19,22,25,30,36-octazabicyclo[25.7.2]hexatriacontane-18-carboxamide

>  <XlogP>
-7.1

>  <Hydrogen Bond Donors>
23

>  <Hydrogen Bond Acceptors>
22

>  <Canonical SMILES>
CC(C(C(=O)NCC(=O)NC1CCCCNC(=O)CC(NC(=O)C(NC(=O)C(NC(=O)C2CC(=O)NCCCCC(CC(=O)C(NC(=O)C(NC1=O)CCCN=C(N)N)CCCCN)C(=O)N2)CCCN=C(N)N)CCCCN)C(=O)N)NC(=O)C(CC3=CC=CC=C3)NC(=O)CNC(=O)CNC(=O)C(CC4=CC=CC=C4)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]2CC(=O)NCCCC[C@@H](CC(=O)[C@@H](NC(=O)[C@@H](NC1=O)CCCN=C(N)N)CCCCN)C(=O)N2)CCCN=C(N)N)CCCCN)C(=O)N)NC(=O)[C@H](CC3=CC=CC=C3)NC(=O)CNC(=O)CNC(=O)[C@H](CC4=CC=CC=C4)N)O

>  <InChI Std. ID>
InChI=1S/C73H116N24O17/c1-42(98)61(97-70(113)53(35-44-20-6-3-7-21-44)90-59(103)40-86-58(102)39-87-64(107)46(76)34-43-18-4-2-5-19-43)71(114)88-41-60(104)89-48-25-11-15-31-82-56(100)37-52(62(77)105)95-68(111)49(24-9-13-29-75)92-67(110)51(27-17-33-85-73(80)81)94-69(112)54-38-57(101)83-30-14-10-22-45(63(106)96-54)36-55(99)47(23-8-12-28-74)91-66(109)50(93-65(48)108)26-16-32-84-72(78)79/h2-7,18-21,42,45-54,61,98H,8-17,22-41,74-76H2,1H3,(H2,77,105)(H,82,100)(H,83,101)(H,86,102)(H,87,107)(H,88,114)(H,89,104)(H,90,103)(H,91,109)(H,92,110)(H,93,108)(H,94,112)(H,95,111)(H,96,106)(H,97,113)(H4,78,79,84)(H4,80,81,85)/t42-,45+,46+,47+,48+,49+,50+,51+,52+,53+,54+,61+/m1/s1

>  <InChI Key>
HNJLVIQPRHMPRH-RXVKJWOASA-N

