
 CHEMBL87636

132133  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL87636

>  <PubChem CID>
44320760

>  <Formula>
C41H64N14O11S2

>  <Molecular Weight>
993.170000

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

>  <XlogP>
-4.5

>  <Hydrogen Bond Donors>
12

>  <Hydrogen Bond Acceptors>
14

>  <Canonical SMILES>
CCC(C)C1C(=O)NC(C(=O)NC(C(=O)NC(CSSCCC(=O)NC(C(=O)N1)CC2=CC=CC=C2)C(=O)N(C)CC(=O)NC(CCCN=C(N)N)C(=O)NCC(=O)N)CC(=O)N)CCC(=O)N

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

>  <InChI Std. ID>
InChI=1S/C41H64N14O11S2/c1-4-22(2)34-39(65)51-25(12-13-29(42)56)36(62)52-27(18-30(43)57)37(63)53-28(21-68-67-16-14-32(59)50-26(38(64)54-34)17-23-9-6-5-7-10-23)40(66)55(3)20-33(60)49-24(11-8-15-47-41(45)46)35(61)48-19-31(44)58/h5-7,9-10,22,24-28,34H,4,8,11-21H2,1-3H3,(H2,42,56)(H2,43,57)(H2,44,58)(H,48,61)(H,49,60)(H,50,59)(H,51,65)(H,52,62)(H,53,63)(H,54,64)(H4,45,46,47)/t22-,24-,25-,26-,27-,28+,34-/m0/s1

>  <InChI Key>
AHPJHINJSVAOQZ-BITIFUIXSA-N

