
 CHEMBL3142173

109113  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL3142173

>  <PubChem CID>
90662795

>  <Formula>
C38H54N10O6S

>  <Molecular Weight>
778.974000

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

>  <XlogP>
1.0

>  <Hydrogen Bond Donors>
7

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
C1CCC2C(C1)CC(N2C(=O)C3CC4=CC=CC=C4CN3C(=O)C(CC5=CC=CS5)NC(=O)CCCCN=C(N)N)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)CCCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)O

>  <InChI Std. ID>
InChI=1S/C38H54N10O6S/c39-37(40)43-16-6-5-15-32(49)45-28(21-26-12-8-18-55-26)34(51)47-22-25-11-2-1-9-23(25)19-31(47)35(52)48-29-14-4-3-10-24(29)20-30(48)33(50)46-27(36(53)54)13-7-17-44-38(41)42/h1-2,8-9,11-12,18,24,27-31H,3-7,10,13-17,19-22H2,(H,45,49)(H,46,50)(H,53,54)(H4,39,40,43)(H4,41,42,44)/t24?,27-,28-,29?,30-,31-/m0/s1

>  <InChI Key>
UYKQLYDXQDCNTJ-CULZULGGSA-N

