
 CHEMBL3142192

119123  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL3142192

>  <PubChem CID>
90662814

>  <Formula>
C42H62N8O6S

>  <Molecular Weight>
807.068000

>  <IUPAC Name>
(2S)-2-[[(2S)-1-[(3S)-2-[(2S)-2-(10-aminodecanoylamino)-3-thiophen-2-ylpropanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid

>  <XlogP>
1.8

>  <Hydrogen Bond Donors>
6

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
C1CCC2C(C1)CC(N2C(=O)C3CC4=CC=CC=C4CN3C(=O)C(CC5=CC=CS5)NC(=O)CCCCCCCCCN)C(=O)NC(CCCN=C(N)N)C(=O)O

>  <Isomeric SMILES>
C1CCC2C(C1)C[C@H](N2C(=O)[C@@H]3CC4=CC=CC=C4CN3C(=O)[C@H](CC5=CC=CS5)NC(=O)CCCCCCCCCN)C(=O)N[C@@H](CCCN=C(N)N)C(=O)O

>  <InChI Std. ID>
InChI=1S/C42H62N8O6S/c43-21-11-5-3-1-2-4-6-20-37(51)47-33(26-31-17-13-23-57-31)39(53)49-27-30-16-8-7-14-28(30)24-36(49)40(54)50-34-19-10-9-15-29(34)25-35(50)38(52)48-32(41(55)56)18-12-22-46-42(44)45/h7-8,13-14,16-17,23,29,32-36H,1-6,9-12,15,18-22,24-27,43H2,(H,47,51)(H,48,52)(H,55,56)(H4,44,45,46)/t29?,32-,33-,34?,35-,36-/m0/s1

>  <InChI Key>
CCVSJMMLKRTNRE-RSAHEOJWSA-N

