
 CHEMBL2372422

142145  0  0  0  0  0  0  0  0999 V2000
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M  RAD  1  51   2
M  CHG  2  50   1  51  -1
M  END

>  <Chemical Name>
CHEMBL2372422

>  <PubChem CID>
73353252

>  <Formula>
C46H64N18O12S2

>  <Molecular Weight>
1125.252000

>  <IUPAC Name>
(2S)-1-[(4R,7S,10S,13S,16S,19R)-19-amino-7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-13-[(4-azidophenyl)methyl]-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide

>  <XlogP>
-3.9

>  <Hydrogen Bond Donors>
14

>  <Hydrogen Bond Acceptors>
18

>  <Canonical SMILES>
C1CC(N(C1)C(=O)C2CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N2)CC(=O)N)CCC(=O)N)CC3=CC=C(C=C3)N=[N+]=[N-])CC4=CC=C(C=C4)O)N)C(=O)NC(CCCN=C(N)N)C(=O)NCC(=O)N

>  <Isomeric SMILES>
C1C[C@H](N(C1)C(=O)[C@@H]2CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N2)CC(=O)N)CCC(=O)N)CC3=CC=C(C=C3)N=[N+]=[N-])CC4=CC=C(C=C4)O)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N

>  <InChI Std. ID>
InChI=1S/C46H64N18O12S2/c47-27-21-77-78-22-33(45(76)64-16-2-4-34(64)44(75)57-28(3-1-15-54-46(51)52)39(70)55-20-37(50)68)61-43(74)32(19-36(49)67)60-40(71)29(13-14-35(48)66)56-41(72)31(17-23-5-9-25(10-6-23)62-63-53)59-42(73)30(58-38(27)69)18-24-7-11-26(65)12-8-24/h5-12,27-34,65H,1-4,13-22,47H2,(H2,48,66)(H2,49,67)(H2,50,68)(H,55,70)(H,56,72)(H,57,75)(H,58,69)(H,59,73)(H,60,71)(H,61,74)(H4,51,52,54)/t27-,28-,29-,30-,31-,32-,33-,34-/m0/s1

>  <InChI Key>
BQLRGCYAAWQNHV-LGYYRGKSSA-N

