
 CHEMBL1631933

222223  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL1631933

>  <PubChem CID>
49851183

>  <Formula>
C64H114N26O18

>  <Molecular Weight>
1535.780000

>  <IUPAC Name>
(2S,5S,8S,11S,19S)-19-acetamido-N-[(2S)-1-[[(2S)-6-amino-1-[[(2S,5S,8S,11S,19S)-2-(4-aminobutyl)-5-(2-amino-2-oxoethyl)-8-(3-amino-3-oxopropyl)-11-carbamoyl-3,6,9,13,20-pentaoxo-1,4,7,10,14-pentazacycloicos-19-yl]amino]-1-oxohexan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-5-(4-aminobutyl)-2-[3-(diaminomethylideneamino)propyl]-8-(hydroxymethyl)-3,6,9,13,20-pentaoxo-1,4,7,10,14-pentazacycloicosane-11-carboxamide

>  <XlogP>
-11.5

>  <Hydrogen Bond Donors>
25

>  <Hydrogen Bond Acceptors>
23

>  <Canonical SMILES>
CC(=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)NC2CCCCNC(=O)CC(NC(=O)C(NC(=O)C(NC(=O)C(NC2=O)CCCCN)CC(=O)N)CCC(=O)N)C(=O)N

>  <Isomeric SMILES>
CC(=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[C@H]2CCCCNC(=O)C[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC2=O)CCCCN)CC(=O)N)CCC(=O)N)C(=O)N

>  <InChI Std. ID>
InChI=1S/C64H114N26O18/c1-34(92)79-35-17-5-10-27-76-50(96)32-45(89-62(108)46(33-91)90-58(104)38(16-4-9-25-67)82-55(101)40(84-52(35)98)19-12-28-77-63(71)72)61(107)85-41(20-13-29-78-64(73)74)56(102)80-36(14-2-7-23-65)53(99)83-39-18-6-11-26-75-49(95)31-43(51(70)97)87-59(105)42(21-22-47(68)93)86-60(106)44(30-48(69)94)88-57(103)37(81-54(39)100)15-3-8-24-66/h35-46,91H,2-33,65-67H2,1H3,(H2,68,93)(H2,69,94)(H2,70,97)(H,75,95)(H,76,96)(H,79,92)(H,80,102)(H,81,100)(H,82,101)(H,83,99)(H,84,98)(H,85,107)(H,86,106)(H,87,105)(H,88,103)(H,89,108)(H,90,104)(H4,71,72,77)(H4,73,74,78)/t35-,36-,37-,38-,39-,40-,41-,42-,43-,44-,45-,46-/m0/s1

>  <InChI Key>
IUZLWPFADRWPOI-AWSRYXRKSA-N

