
 CHEMBL274397

133135  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL274397

>  <PubChem CID>
44321189

>  <Formula>
C42H63N15O11S2

>  <Molecular Weight>
1018.180000

>  <IUPAC Name>
(4S,7S,10S,13S,16R)-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)-13-[(2S)-butan-2-yl]-16-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide

>  <XlogP>
-4.5

>  <Hydrogen Bond Donors>
14

>  <Hydrogen Bond Acceptors>
14

>  <Canonical SMILES>
CCC(C)C1C(=O)NC(C(=O)NC(C(=O)NC(CSSCCC(=O)NC(C(=O)N1)CC2=CNC3=CC=CC=C32)C(=O)NCC(=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=CNC3=CC=CC=C32)C(=O)NCC(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N)CC(=O)N)CCC(=O)N

>  <InChI Std. ID>
InChI=1S/C42H63N15O11S2/c1-3-21(2)35-41(68)54-26(10-11-30(43)58)38(65)55-28(16-31(44)59)39(66)56-29(37(64)51-19-34(62)52-25(9-6-13-48-42(46)47)36(63)50-18-32(45)60)20-70-69-14-12-33(61)53-27(40(67)57-35)15-22-17-49-24-8-5-4-7-23(22)24/h4-5,7-8,17,21,25-29,35,49H,3,6,9-16,18-20H2,1-2H3,(H2,43,58)(H2,44,59)(H2,45,60)(H,50,63)(H,51,64)(H,52,62)(H,53,61)(H,54,68)(H,55,65)(H,56,66)(H,57,67)(H4,46,47,48)/t21-,25-,26-,27+,28-,29+,35-/m0/s1

>  <InChI Key>
DCDMLXOZYLEZAW-PTUNTIEESA-N

