{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]-2,7-dioxo-1aH,2H,7H,7aH-naphtho[2,3-b]oxirene-1a-carboxylate
AlkaPlorer ID: AK241107
Synonym: None
IUPAC Name: [(2R,3R,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]-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=CC=CC=C2C3=O)NC(=N)NC)=CC=N1
InChI: InChI=1S/C44H57N7O5/c1-28(21-37(51-42(45)47-3)32-18-20-48-38(24-32)50-27-46-2)17-19-43-39(52)34-15-9-10-16-35(34)40(53)44(43,56-43)41(54)55-26-33-22-30-13-7-8-14-31(30)23-36(33)49-25-29-11-5-4-6-12-29/h8-10,14-18,20,23-24,29-30,33,36-37,46,49H,4-7,11-13,19,21-22,25-27H2,1-3H3,(H,48,50)(H3,45,47,51)/b28-17+/t30-,33-,36+,37-,43-,44-/m0/s1
InChIKey: OWKILTOVXHSKNC-OCMPSERNSA-N
Source
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Properties Information
Molecule Weight: 763.9840000000002
TPSA？: 169.86
MolLogP？: 5.762970000000004
Number of H-Donors: 6
Number of H-Acceptors: 10
RingCount: 7
Activities Information
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