{3-[(cyclohexylmethyl)amino]-1,2,3,7,8,8a-hexahydronaphthalen-2-yl}methyl 7a-[(2E)-3-methyl-5-(2-{[(methylamino)methyl]amino}pyridin-4-yl)-5-(N'-methylcarbamimidamido)pent-2-en-1-yl]-3-(2-methylpropyl)-2,7-dioxo-1aH,2H,7H,7aH-naphtho[2,3-b]oxirene-1a-carboxylate
AlkaPlorer ID: AK219312
Synonym: None
IUPAC Name: [(2R,3S,8aS)-3-(cyclohexylmethylamino)-1,2,3,7,8,8a-hexahydronaphthalen-2-yl]methyl (1aS,7aR)-7a-[(E,5S)-3-methyl-5-[2-(methylaminomethylamino)pyridin-4-yl]-5-[(N'-methylcarbamimidoyl)amino]pent-2-enyl]-3-(2-methylpropyl)-2,7-dioxonaphtho[2,3-b]oxirene-1a-carboxylate
Structure
SMILES: CNCNC1=CC([C@H](C/C(C)=C/C[C@@]23O[C@]2(C(=O)OC[C@@H]2C[C@@H]4CCC=CC4=C[C@@H]2NCC2CCCCC2)C(=O)C2=C(CC(C)C)C=CC=C2C3=O)NC(=N)NC)=CC=N1
InChI: InChI=1S/C48H65N7O5/c1-30(2)22-36-16-11-17-38-42(36)44(57)48(45(58)59-28-37-24-33-14-9-10-15-34(33)25-39(37)53-27-32-12-7-6-8-13-32)47(60-48,43(38)56)20-18-31(3)23-40(55-46(49)51-5)35-19-21-52-41(26-35)54-29-50-4/h10-11,15-19,21,25-26,30,32-33,37,39-40,50,53H,6-9,12-14,20,22-24,27-29H2,1-5H3,(H,52,54)(H3,49,51,55)/b31-18+/t33-,37-,39-,40-,47-,48-/m0/s1
InChIKey: KGCNITAIQUMDDX-YKOQDGIFSA-N
Source
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Properties Information
Molecule Weight: 820.092
TPSA？: 169.86
MolLogP？: 6.961470000000006
Number of H-Donors: 6
Number of H-Acceptors: 10
RingCount: 7
Activities Information
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