
 CHEMBL264395

132134  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL264395

>  <PubChem CID>
44337561

>  <Formula>
C45H67N11O8S

>  <Molecular Weight>
922.160000

>  <IUPAC Name>
(2S)-N-[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]-2-[[2-[(2S,5R,8S)-5,8-dibenzyl-2-[3-(diaminomethylideneamino)propyl]-3,6,9,15,19-pentaoxo-1,4,7,10,14-pentazacyclononadec-10-yl]acetyl]amino]-4-methylpentanamide

>  <XlogP>
1.0

>  <Hydrogen Bond Donors>
9

>  <Hydrogen Bond Acceptors>
10

>  <Canonical SMILES>
CC(C)CC(C(=O)NC(CCSC)C(=O)N)NC(=O)CN1CCCNC(=O)CCCC(=O)NC(C(=O)NC(C(=O)NC(C1=O)CC2=CC=CC=C2)CC3=CC=CC=C3)CCCN=C(N)N

>  <Isomeric SMILES>
CC(C)C[C@@H](C(=O)N[C@@H](CCSC)C(=O)N)NC(=O)CN1CCCNC(=O)CCCC(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C1=O)CC2=CC=CC=C2)CC3=CC=CC=C3)CCCN=C(N)N

>  <InChI Std. ID>
InChI=1S/C45H67N11O8S/c1-29(2)25-34(42(62)53-32(40(46)60)20-24-65-3)52-39(59)28-56-23-12-22-49-37(57)18-10-19-38(58)51-33(17-11-21-50-45(47)48)41(61)54-35(26-30-13-6-4-7-14-30)43(63)55-36(44(56)64)27-31-15-8-5-9-16-31/h4-9,13-16,29,32-36H,10-12,17-28H2,1-3H3,(H2,46,60)(H,49,57)(H,51,58)(H,52,59)(H,53,62)(H,54,61)(H,55,63)(H4,47,48,50)/t32-,33-,34-,35+,36-/m0/s1

>  <InChI Key>
NCFCVGUQIMTNNB-XLIVJYPCSA-N

