
 CHEMBL217517

135137  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL217517

>  <PubChem CID>
44386596

>  <Formula>
C44H64N14O11S2

>  <Molecular Weight>
1029.203000

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

>  <XlogP>
-3.2

>  <Hydrogen Bond Donors>
13

>  <Hydrogen Bond Acceptors>
15

>  <Canonical SMILES>
CC(C)C1C(=O)NC(C(=O)NC(CSSCC(C(=O)NC(C(=O)NC(C(=O)N1)CC2=CC=CC=C2)CC3=CC=C(C=C3)O)N)C(=O)N(C)CC(=O)NC(CCCN=C(N)N)C(=O)NCC(=O)N)CC(=O)N

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

>  <InChI Std. ID>
InChI=1S/C44H64N14O11S2/c1-23(2)36-42(68)55-31(18-33(46)60)40(66)56-32(43(69)58(3)20-35(62)52-28(10-7-15-50-44(48)49)38(64)51-19-34(47)61)22-71-70-21-27(45)37(63)53-29(17-25-11-13-26(59)14-12-25)39(65)54-30(41(67)57-36)16-24-8-5-4-6-9-24/h4-6,8-9,11-14,23,27-32,36,59H,7,10,15-22,45H2,1-3H3,(H2,46,60)(H2,47,61)(H,51,64)(H,52,62)(H,53,63)(H,54,65)(H,55,68)(H,56,66)(H,57,67)(H4,48,49,50)/t27-,28+,29-,30+,31+,32+,36-/m1/s1

>  <InChI Key>
GVAKYFDIHVOOIO-PGRNAUKCSA-N

