[(2R)-3-[4-(2-amino-2-oxoethyl)phenoxy]-2-hydroxypropyl]-[(2R)-2-hydroxy-3-[4-(2-oxopropyl)phenoxy]propyl]-propan-2-ylazanium;(3,3-dimethyl-2-oxobutyl) 2-[2-[(2S)-2-carbamoyl-3,4-dihydro-2H-chromen-4-yl]-2-oxoethyl]sulfanylbenzoate;3-(dimethylsulfamoyl)-N-[2-(2-oxoimidazolidin-1-yl)ethyl]-5-(3-phenylpropylamino)benzamide;2-[(2S)-4-[[4-ethoxy-3-(hydroxymethyl)phenyl]methyl]-1-[(5-methylfuran-2-yl)methyl]piperazin-1-ium-2-yl]ethanol;6-[2-[4-(furan-2-carbonyl)piperazin-1-ium-1-yl]ethyl]-2,4,7,8-tetramethyl-5H-purino[7,8-a]imidazol-6-ium-1,3-dione;methyl 3-hydroxy-4-[[4-[(4-oxo-3,9a-dihydropyrido[1,2-a]pyrimidin-2-yl)methyl]piperazin-4-ium-1-yl]methyl]naphthalene-2-carboxylate;4-[2-(1-methylindol-3-yl)-5-oxo-6,7-dihydropyrazolo[1,5-a]pyrimidin-4-yl]-N-[2-(3H-pyrrol-5-yl)ethyl]butanamide;(6S)-4-(5-methyl-1H-pyrazole-3-carbonyl)-1-[3-(2-oxopyrrolidin-1-yl)propyl]-6-phenylmethoxy-1,4-diazepan-2-one

C193H245N32O34S2+5 — CID 158626607

About [(2R)-3-[4-(2-amino-2-oxoethyl)phenoxy]-2-hydroxypropyl]-[(2R)-2-hydroxy-3-[4-(2-oxopropyl)phenoxy]propyl]-propan-2-ylazanium;(3,3-dimethyl-2-oxobutyl) 2-[2-[(2S)-2-carbamoyl-3,4-dihydro-2H-chromen-4-yl]-2-oxoethyl]sulfanylbenzoate;3-(dimethylsulfamoyl)-N-[2-(2-oxoimidazolidin-1-yl)ethyl]-5-(3-phenylpropylamino)benzamide;2-[(2S)-4-[[4-ethoxy-3-(hydroxymethyl)phenyl]methyl]-1-[(5-methylfuran-2-yl)methyl]piperazin-1-ium-2-yl]ethanol;6-[2-[4-(furan-2-carbonyl)piperazin-1-ium-1-yl]ethyl]-2,4,7,8-tetramethyl-5H-purino[7,8-a]imidazol-6-ium-1,3-dione;methyl 3-hydroxy-4-[[4-[(4-oxo-3,9a-dihydropyrido[1,2-a]pyrimidin-2-yl)methyl]piperazin-4-ium-1-yl]methyl]naphthalene-2-carboxylate;4-[2-(1-methylindol-3-yl)-5-oxo-6,7-dihydropyrazolo[1,5-a]pyrimidin-4-yl]-N-[2-(3H-pyrrol-5-yl)ethyl]butanamide;(6S)-4-(5-methyl-1H-pyrazole-3-carbonyl)-1-[3-(2-oxopyrrolidin-1-yl)propyl]-6-phenylmethoxy-1,4-diazepan-2-one

[(2R)-3-[4-(2-amino-2-oxoethyl)phenoxy]-2-hydroxypropyl]-[(2R)-2-hydroxy-3-[4-(2-oxopropyl)phenoxy]propyl]-propan-2-ylazanium;(3,3-dimethyl-2-oxobutyl) 2-[2-[(2S)-2-carbamoyl-3,4-dihydro-2H-chromen-4-yl]-2-oxoethyl]sulfanylbenzoate;3-(dimethylsulfamoyl)-N-[2-(2-oxoimidazolidin-1-yl)ethyl]-5-(3-phenylpropylamino)benzamide;2-[(2S)-4-[[4-ethoxy-3-(hydroxymethyl)phenyl]methyl]-1-[(5-methylfuran-2-yl)methyl]piperazin-1-ium-2-yl]ethanol;6-[2-[4-(furan-2-carbonyl)piperazin-1-ium-1-yl]ethyl]-2,4,7,8-tetramethyl-5H-purino[7,8-a]imidazol-6-ium-1,3-dione;methyl 3-hydroxy-4-[[4-[(4-oxo-3,9a-dihydropyrido[1,2-a]pyrimidin-2-yl)methyl]piperazin-4-ium-1-yl]methyl]naphthalene-2-carboxylate;4-[2-(1-methylindol-3-yl)-5-oxo-6,7-dihydropyrazolo[1,5-a]pyrimidin-4-yl]-N-[2-(3H-pyrrol-5-yl)ethyl]butanamide;(6S)-4-(5-methyl-1H-pyrazole-3-carbonyl)-1-[3-(2-oxopyrrolidin-1-yl)propyl]-6-phenylmethoxy-1,4-diazepan-2-one (PubChem CID 158626607) has the molecular formula C193H245N32O34S2+5 and a molecular weight of 3621.41 g/mol. Its IUPAC name is [(2R)-3-[4-(2-amino-2-oxoethyl)phenoxy]-2-hydroxypropyl]-[(2R)-2-hydroxy-3-[4-(2-oxopropyl)phenoxy]propyl]-propan-2-ylazanium;(3,3-dimethyl-2-oxobutyl) 2-[2-[(2S)-2-carbamoyl-3,4-dihydro-2H-chromen-4-yl]-2-oxoethyl]sulfanylbenzoate;3-(dimethylsulfamoyl)-N-[2-(2-oxoimidazolidin-1-yl)ethyl]-5-(3-phenylpropylamino)benzamide;2-[(2S)-4-[[4-ethoxy-3-(hydroxymethyl)phenyl]methyl]-1-[(5-methylfuran-2-yl)methyl]piperazin-1-ium-2-yl]ethanol;6-[2-[4-(furan-2-carbonyl)piperazin-1-ium-1-yl]ethyl]-2,4,7,8-tetramethyl-5H-purino[7,8-a]imidazol-6-ium-1,3-dione;methyl 3-hydroxy-4-[[4-[(4-oxo-3,9a-dihydropyrido[1,2-a]pyrimidin-2-yl)methyl]piperazin-4-ium-1-yl]methyl]naphthalene-2-carboxylate;4-[2-(1-methylindol-3-yl)-5-oxo-6,7-dihydropyrazolo[1,5-a]pyrimidin-4-yl]-N-[2-(3H-pyrrol-5-yl)ethyl]butanamide;(6S)-4-(5-methyl-1H-pyrazole-3-carbonyl)-1-[3-(2-oxopyrrolidin-1-yl)propyl]-6-phenylmethoxy-1,4-diazepan-2-one.

Molecular Properties

• Compound Name: [(2R)-3-[4-(2-amino-2-oxoethyl)phenoxy]-2-hydroxypropyl]-[(2R)-2-hydroxy-3-[4-(2-oxopropyl)phenoxy]propyl]-propan-2-ylazanium;(3,3-dimethyl-2-oxobutyl) 2-[2-[(2S)-2-carbamoyl-3,4-dihydro-2H-chromen-4-yl]-2-oxoethyl]sulfanylbenzoate;3-(dimethylsulfamoyl)-N-[2-(2-oxoimidazolidin-1-yl)ethyl]-5-(3-phenylpropylamino)benzamide;2-[(2S)-4-[[4-ethoxy-3-(hydroxymethyl)phenyl]methyl]-1-[(5-methylfuran-2-yl)methyl]piperazin-1-ium-2-yl]ethanol;6-[2-[4-(furan-2-carbonyl)piperazin-1-ium-1-yl]ethyl]-2,4,7,8-tetramethyl-5H-purino[7,8-a]imidazol-6-ium-1,3-dione;methyl 3-hydroxy-4-[[4-[(4-oxo-3,9a-dihydropyrido[1,2-a]pyrimidin-2-yl)methyl]piperazin-4-ium-1-yl]methyl]naphthalene-2-carboxylate;4-[2-(1-methylindol-3-yl)-5-oxo-6,7-dihydropyrazolo[1,5-a]pyrimidin-4-yl]-N-[2-(3H-pyrrol-5-yl)ethyl]butanamide;(6S)-4-(5-methyl-1H-pyrazole-3-carbonyl)-1-[3-(2-oxopyrrolidin-1-yl)propyl]-6-phenylmethoxy-1,4-diazepan-2-one
• PubChem CID: 158626607
• Molecular Formula: C193H245N32O34S2+5
• Molecular Weight: 3621.41 g/mol
• Exact Mass: 3618.78
• IUPAC Name: [(2R)-3-[4-(2-amino-2-oxoethyl)phenoxy]-2-hydroxypropyl]-[(2R)-2-hydroxy-3-[4-(2-oxopropyl)phenoxy]propyl]-propan-2-ylazanium;(3,3-dimethyl-2-oxobutyl) 2-[2-[(2S)-2-carbamoyl-3,4-dihydro-2H-chromen-4-yl]-2-oxoethyl]sulfanylbenzoate;3-(dimethylsulfamoyl)-N-[2-(2-oxoimidazolidin-1-yl)ethyl]-5-(3-phenylpropylamino)benzamide;2-[(2S)-4-[[4-ethoxy-3-(hydroxymethyl)phenyl]methyl]-1-[(5-methylfuran-2-yl)methyl]piperazin-1-ium-2-yl]ethanol;6-[2-[4-(furan-2-carbonyl)piperazin-1-ium-1-yl]ethyl]-2,4,7,8-tetramethyl-5H-purino[7,8-a]imidazol-6-ium-1,3-dione;methyl 3-hydroxy-4-[[4-[(4-oxo-3,9a-dihydropyrido[1,2-a]pyrimidin-2-yl)methyl]piperazin-4-ium-1-yl]methyl]naphthalene-2-carboxylate;4-[2-(1-methylindol-3-yl)-5-oxo-6,7-dihydropyrazolo[1,5-a]pyrimidin-4-yl]-N-[2-(3H-pyrrol-5-yl)ethyl]butanamide;(6S)-4-(5-methyl-1H-pyrazole-3-carbonyl)-1-[3-(2-oxopyrrolidin-1-yl)propyl]-6-phenylmethoxy-1,4-diazepan-2-one
• SMILES: CC(=O)Cc1ccc(OC[C@H](O)C[NH+](C[C@@H](O)COc2ccc(CC(N)=O)cc2)C(C)C)cc1.CC(C)(C)C(=O)COC(=O)c1ccccc1SCC(=O)C1C[C@@H](C(N)=O)Oc2ccccc21.CCOc1ccc(CN2CC[NH+](Cc3ccc(C)o3)[C@@H](CCO)C2)cc1CO.CN(C)S(=O)(=O)c1cc(NCCCc2ccccc2)cc(C(=O)NCCN2CCNC2=O)c1.COC(=O)c1cc2ccccc2c(CN2CC[NH+](CC3=NC4C=CC=CN4C(=O)C3)CC2)c1O.Cc1c(C)[n+](CC[NH+]2CCN(C(=O)c3ccco3)CC2)c2[nH]c3c(c(=O)n(C)c(=O)n3C)n12.Cc1cc(C(=O)N2CC(=O)N(CCCN3CCCC3=O)C[C@H](OCc3ccccc3)C2)n[nH]1.Cn1cc(-c2cc3n(n2)CCC(=O)N3CCCC(=O)NCCC2=CCC=N2)c2ccccc21
• InChI: InChI=1S/C26H28N4O4.C26H36N2O6.C25H28N6O2.C25H27NO6S.C24H31N5O4.C23H31N5O4S.C22H27N7O4.C22H32N2O4/c1-34-26(33)21-14-18-6-2-3-7-20(18)22(25(21)32)17-29-12-10-28(11-13-29)16-19-15-24(31)30-9-5-4-8-23(30)27-19;1-18(2)28(14-22(30)16-33-24-8-4-20(5-9-24)12-19(3)29)15-23(31)17-34-25-10-6-21(7-11-25)13-26(27)32;1-29-17-20(19-7-2-3-8-22(19)29)21-16-24-30(25(33)11-15-31(24)28-21)14-5-9-23(32)27-13-10-18-6-4-12-26-18;1-25(2,3)22(28)13-31-24(30)16-9-5-7-11-21(16)33-14-18(27)17-12-20(23(26)29)32-19-10-6-4-8-15(17)19;1-18-13-21(26-25-18)24(32)29-15-20(33-17-19-7-3-2-4-8-19)14-28(23(31)16-29)12-6-11-27-10-5-9-22(27)30;1-27(2)33(31,32)21-16-19(22(29)25-11-13-28-14-12-26-23(28)30)15-20(17-21)24-10-6-9-18-7-4-3-5-8-18;1-14-15(2)29-17-18(24(3)22(32)25(4)20(17)31)23-21(29)28(14)12-9-26-7-10-27(11-8-26)19(30)16-6-5-13-33-16;1-3-27-22-7-5-18(12-19(22)16-26)13-23-9-10-24(20(14-23)8-11-25)15-21-6-4-17(2)28-21/h2-9,14,23,32H,10-13,15-17H2,1H3;4-11,18,22-23,30-31H,12-17H2,1-3H3,(H2,27,32);2-3,6-8,12,16-17H,4-5,9-11,13-15H2,1H3,(H,27,32);4-11,17,20H,12-14H2,1-3H3,(H2,26,29);2-4,7-8,13,20H,5-6,9-12,14-17H2,1H3,(H,25,26);3-5,7-8,15-17,24H,6,9-14H2,1-2H3,(H,25,29)(H,26,30);5-6,13H,7-12H2,1-4H3;4-7,12,20,25-26H,3,8-11,13-16H2,1-2H3/p+5/t;22-,23-;;17?,20-;20-;;;20-/m.1.00..0/s1
• InChIKey: HYRBGNISDVAOII-NYOCMXRGSA-S
• XLogP: 11.22
• TPSA: 793.85 Ų
• H-Bond Donors: 17
• H-Bond Acceptors: 47
• Rotatable Bonds: 68
• Heavy Atoms: 261
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3621.41
LogP ≤ 5	11.22
H-Bond Donors ≤ 5	17
H-Bond Acceptors ≤ 10	47

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R)-3-[4-(2-amino-2-oxoethyl)phenoxy]-2-hydroxypropyl]-[(2R)-2-hydroxy-3-[4-(2-oxopropyl)phenoxy]propyl]-propan-2-ylazanium;(3,3-dimethyl-2-oxobutyl) 2-[2-[(2S)-2-carbamoyl-3,4-dihydro-2H-chromen-4-yl]-2-oxoethyl]sulfanylbenzoate;3-(dimethylsulfamoyl)-N-[2-(2-oxoimidazolidin-1-yl)ethyl]-5-(3-phenylpropylamino)benzamide;2-[(2S)-4-[[4-ethoxy-3-(hydroxymethyl)phenyl]methyl]-1-[(5-methylfuran-2-yl)methyl]piperazin-1-ium-2-yl]ethanol;6-[2-[4-(furan-2-carbonyl)piperazin-1-ium-1-yl]ethyl]-2,4,7,8-tetramethyl-5H-purino[7,8-a]imidazol-6-ium-1,3-dione;methyl 3-hydroxy-4-[[4-[(4-oxo-3,9a-dihydropyrido[1,2-a]pyrimidin-2-yl)methyl]piperazin-4-ium-1-yl]methyl]naphthalene-2-carboxylate;4-[2-(1-methylindol-3-yl)-5-oxo-6,7-dihydropyrazolo[1,5-a]pyrimidin-4-yl]-N-[2-(3H-pyrrol-5-yl)ethyl]butanamide;(6S)-4-(5-methyl-1H-pyrazole-3-carbonyl)-1-[3-(2-oxopyrrolidin-1-yl)propyl]-6-phenylmethoxy-1,4-diazepan-2-one?

The IUPAC name of [(2R)-3-[4-(2-amino-2-oxoethyl)phenoxy]-2-hydroxypropyl]-[(2R)-2-hydroxy-3-[4-(2-oxopropyl)phenoxy]propyl]-propan-2-ylazanium;(3,3-dimethyl-2-oxobutyl) 2-[2-[(2S)-2-carbamoyl-3,4-dihydro-2H-chromen-4-yl]-2-oxoethyl]sulfanylbenzoate;3-(dimethylsulfamoyl)-N-[2-(2-oxoimidazolidin-1-yl)ethyl]-5-(3-phenylpropylamino)benzamide;2-[(2S)-4-[[4-ethoxy-3-(hydroxymethyl)phenyl]methyl]-1-[(5-methylfuran-2-yl)methyl]piperazin-1-ium-2-yl]ethanol;6-[2-[4-(furan-2-carbonyl)piperazin-1-ium-1-yl]ethyl]-2,4,7,8-tetramethyl-5H-purino[7,8-a]imidazol-6-ium-1,3-dione;methyl 3-hydroxy-4-[[4-[(4-oxo-3,9a-dihydropyrido[1,2-a]pyrimidin-2-yl)methyl]piperazin-4-ium-1-yl]methyl]naphthalene-2-carboxylate;4-[2-(1-methylindol-3-yl)-5-oxo-6,7-dihydropyrazolo[1,5-a]pyrimidin-4-yl]-N-[2-(3H-pyrrol-5-yl)ethyl]butanamide;(6S)-4-(5-methyl-1H-pyrazole-3-carbonyl)-1-[3-(2-oxopyrrolidin-1-yl)propyl]-6-phenylmethoxy-1,4-diazepan-2-one (CID 158626607) is [(2R)-3-[4-(2-amino-2-oxoethyl)phenoxy]-2-hydroxypropyl]-[(2R)-2-hydroxy-3-[4-(2-oxopropyl)phenoxy]propyl]-propan-2-ylazanium;(3,3-dimethyl-2-oxobutyl) 2-[2-[(2S)-2-carbamoyl-3,4-dihydro-2H-chromen-4-yl]-2-oxoethyl]sulfanylbenzoate;3-(dimethylsulfamoyl)-N-[2-(2-oxoimidazolidin-1-yl)ethyl]-5-(3-phenylpropylamino)benzamide;2-[(2S)-4-[[4-ethoxy-3-(hydroxymethyl)phenyl]methyl]-1-[(5-methylfuran-2-yl)methyl]piperazin-1-ium-2-yl]ethanol;6-[2-[4-(furan-2-carbonyl)piperazin-1-ium-1-yl]ethyl]-2,4,7,8-tetramethyl-5H-purino[7,8-a]imidazol-6-ium-1,3-dione;methyl 3-hydroxy-4-[[4-[(4-oxo-3,9a-dihydropyrido[1,2-a]pyrimidin-2-yl)methyl]piperazin-4-ium-1-yl]methyl]naphthalene-2-carboxylate;4-[2-(1-methylindol-3-yl)-5-oxo-6,7-dihydropyrazolo[1,5-a]pyrimidin-4-yl]-N-[2-(3H-pyrrol-5-yl)ethyl]butanamide;(6S)-4-(5-methyl-1H-pyrazole-3-carbonyl)-1-[3-(2-oxopyrrolidin-1-yl)propyl]-6-phenylmethoxy-1,4-diazepan-2-one.

What is the SMILES notation for [(2R)-3-[4-(2-amino-2-oxoethyl)phenoxy]-2-hydroxypropyl]-[(2R)-2-hydroxy-3-[4-(2-oxopropyl)phenoxy]propyl]-propan-2-ylazanium;(3,3-dimethyl-2-oxobutyl) 2-[2-[(2S)-2-carbamoyl-3,4-dihydro-2H-chromen-4-yl]-2-oxoethyl]sulfanylbenzoate;3-(dimethylsulfamoyl)-N-[2-(2-oxoimidazolidin-1-yl)ethyl]-5-(3-phenylpropylamino)benzamide;2-[(2S)-4-[[4-ethoxy-3-(hydroxymethyl)phenyl]methyl]-1-[(5-methylfuran-2-yl)methyl]piperazin-1-ium-2-yl]ethanol;6-[2-[4-(furan-2-carbonyl)piperazin-1-ium-1-yl]ethyl]-2,4,7,8-tetramethyl-5H-purino[7,8-a]imidazol-6-ium-1,3-dione;methyl 3-hydroxy-4-[[4-[(4-oxo-3,9a-dihydropyrido[1,2-a]pyrimidin-2-yl)methyl]piperazin-4-ium-1-yl]methyl]naphthalene-2-carboxylate;4-[2-(1-methylindol-3-yl)-5-oxo-6,7-dihydropyrazolo[1,5-a]pyrimidin-4-yl]-N-[2-(3H-pyrrol-5-yl)ethyl]butanamide;(6S)-4-(5-methyl-1H-pyrazole-3-carbonyl)-1-[3-(2-oxopyrrolidin-1-yl)propyl]-6-phenylmethoxy-1,4-diazepan-2-one?

The canonical SMILES for [(2R)-3-[4-(2-amino-2-oxoethyl)phenoxy]-2-hydroxypropyl]-[(2R)-2-hydroxy-3-[4-(2-oxopropyl)phenoxy]propyl]-propan-2-ylazanium;(3,3-dimethyl-2-oxobutyl) 2-[2-[(2S)-2-carbamoyl-3,4-dihydro-2H-chromen-4-yl]-2-oxoethyl]sulfanylbenzoate;3-(dimethylsulfamoyl)-N-[2-(2-oxoimidazolidin-1-yl)ethyl]-5-(3-phenylpropylamino)benzamide;2-[(2S)-4-[[4-ethoxy-3-(hydroxymethyl)phenyl]methyl]-1-[(5-methylfuran-2-yl)methyl]piperazin-1-ium-2-yl]ethanol;6-[2-[4-(furan-2-carbonyl)piperazin-1-ium-1-yl]ethyl]-2,4,7,8-tetramethyl-5H-purino[7,8-a]imidazol-6-ium-1,3-dione;methyl 3-hydroxy-4-[[4-[(4-oxo-3,9a-dihydropyrido[1,2-a]pyrimidin-2-yl)methyl]piperazin-4-ium-1-yl]methyl]naphthalene-2-carboxylate;4-[2-(1-methylindol-3-yl)-5-oxo-6,7-dihydropyrazolo[1,5-a]pyrimidin-4-yl]-N-[2-(3H-pyrrol-5-yl)ethyl]butanamide;(6S)-4-(5-methyl-1H-pyrazole-3-carbonyl)-1-[3-(2-oxopyrrolidin-1-yl)propyl]-6-phenylmethoxy-1,4-diazepan-2-one is CC(=O)Cc1ccc(OC[C@H](O)C[NH+](C[C@@H](O)COc2ccc(CC(N)=O)cc2)C(C)C)cc1.CC(C)(C)C(=O)COC(=O)c1ccccc1SCC(=O)C1C[C@@H](C(N)=O)Oc2ccccc21.CCOc1ccc(CN2CC[NH+](Cc3ccc(C)o3)[C@@H](CCO)C2)cc1CO.CN(C)S(=O)(=O)c1cc(NCCCc2ccccc2)cc(C(=O)NCCN2CCNC2=O)c1.COC(=O)c1cc2ccccc2c(CN2CC[NH+](CC3=NC4C=CC=CN4C(=O)C3)CC2)c1O.Cc1c(C)[n+](CC[NH+]2CCN(C(=O)c3ccco3)CC2)c2[nH]c3c(c(=O)n(C)c(=O)n3C)n12.Cc1cc(C(=O)N2CC(=O)N(CCCN3CCCC3=O)C[C@H](OCc3ccccc3)C2)n[nH]1.Cn1cc(-c2cc3n(n2)CCC(=O)N3CCCC(=O)NCCC2=CCC=N2)c2ccccc21.

What is the InChIKey of [(2R)-3-[4-(2-amino-2-oxoethyl)phenoxy]-2-hydroxypropyl]-[(2R)-2-hydroxy-3-[4-(2-oxopropyl)phenoxy]propyl]-propan-2-ylazanium;(3,3-dimethyl-2-oxobutyl) 2-[2-[(2S)-2-carbamoyl-3,4-dihydro-2H-chromen-4-yl]-2-oxoethyl]sulfanylbenzoate;3-(dimethylsulfamoyl)-N-[2-(2-oxoimidazolidin-1-yl)ethyl]-5-(3-phenylpropylamino)benzamide;2-[(2S)-4-[[4-ethoxy-3-(hydroxymethyl)phenyl]methyl]-1-[(5-methylfuran-2-yl)methyl]piperazin-1-ium-2-yl]ethanol;6-[2-[4-(furan-2-carbonyl)piperazin-1-ium-1-yl]ethyl]-2,4,7,8-tetramethyl-5H-purino[7,8-a]imidazol-6-ium-1,3-dione;methyl 3-hydroxy-4-[[4-[(4-oxo-3,9a-dihydropyrido[1,2-a]pyrimidin-2-yl)methyl]piperazin-4-ium-1-yl]methyl]naphthalene-2-carboxylate;4-[2-(1-methylindol-3-yl)-5-oxo-6,7-dihydropyrazolo[1,5-a]pyrimidin-4-yl]-N-[2-(3H-pyrrol-5-yl)ethyl]butanamide;(6S)-4-(5-methyl-1H-pyrazole-3-carbonyl)-1-[3-(2-oxopyrrolidin-1-yl)propyl]-6-phenylmethoxy-1,4-diazepan-2-one?

The InChIKey is HYRBGNISDVAOII-NYOCMXRGSA-S. The full InChI is InChI=1S/C26H28N4O4.C26H36N2O6.C25H28N6O2.C25H27NO6S.C24H31N5O4.C23H31N5O4S.C22H27N7O4.C22H32N2O4/c1-34-26(33)21-14-18-6-2-3-7-20(18)22(25(21)32)17-29-12-10-28(11-13-29)16-19-15-24(31)30-9-5-4-8-23(30)27-19;1-18(2)28(14-22(30)16-33-24-8-4-20(5-9-24)12-19(3)29)15-23(31)17-34-25-10-6-21(7-11-25)13-26(27)32;1-29-17-20(19-7-2-3-8-22(19)29)21-16-24-30(25(33)11-15-31(24)28-21)14-5-9-23(32)27-13-10-18-6-4-12-26-18;1-25(2,3)22(28)13-31-24(30)16-9-5-7-11-21(16)33-14-18(27)17-12-20(23(26)29)32-19-10-6-4-8-15(17)19;1-18-13-21(26-25-18)24(32)29-15-20(33-17-19-7-3-2-4-8-19)14-28(23(31)16-29)12-6-11-27-10-5-9-22(27)30;1-27(2)33(31,32)21-16-19(22(29)25-11-13-28-14-12-26-23(28)30)15-20(17-21)24-10-6-9-18-7-4-3-5-8-18;1-14-15(2)29-17-18(24(3)22(32)25(4)20(17)31)23-21(29)28(14)12-9-26-7-10-27(11-8-26)19(30)16-6-5-13-33-16;1-3-27-22-7-5-18(12-19(22)16-26)13-23-9-10-24(20(14-23)8-11-25)15-21-6-4-17(2)28-21/h2-9,14,23,32H,10-13,15-17H2,1H3;4-11,18,22-23,30-31H,12-17H2,1-3H3,(H2,27,32);2-3,6-8,12,16-17H,4-5,9-11,13-15H2,1H3,(H,27,32);4-11,17,20H,12-14H2,1-3H3,(H2,26,29);2-4,7-8,13,20H,5-6,9-12,14-17H2,1H3,(H,25,26);3-5,7-8,15-17,24H,6,9-14H2,1-2H3,(H,25,29)(H,26,30);5-6,13H,7-12H2,1-4H3;4-7,12,20,25-26H,3,8-11,13-16H2,1-2H3/p+5/t;22-,23-;;17?,20-;20-;;;20-/m.1.00..0/s1.

What are the key properties of [(2R)-3-[4-(2-amino-2-oxoethyl)phenoxy]-2-hydroxypropyl]-[(2R)-2-hydroxy-3-[4-(2-oxopropyl)phenoxy]propyl]-propan-2-ylazanium;(3,3-dimethyl-2-oxobutyl) 2-[2-[(2S)-2-carbamoyl-3,4-dihydro-2H-chromen-4-yl]-2-oxoethyl]sulfanylbenzoate;3-(dimethylsulfamoyl)-N-[2-(2-oxoimidazolidin-1-yl)ethyl]-5-(3-phenylpropylamino)benzamide;2-[(2S)-4-[[4-ethoxy-3-(hydroxymethyl)phenyl]methyl]-1-[(5-methylfuran-2-yl)methyl]piperazin-1-ium-2-yl]ethanol;6-[2-[4-(furan-2-carbonyl)piperazin-1-ium-1-yl]ethyl]-2,4,7,8-tetramethyl-5H-purino[7,8-a]imidazol-6-ium-1,3-dione;methyl 3-hydroxy-4-[[4-[(4-oxo-3,9a-dihydropyrido[1,2-a]pyrimidin-2-yl)methyl]piperazin-4-ium-1-yl]methyl]naphthalene-2-carboxylate;4-[2-(1-methylindol-3-yl)-5-oxo-6,7-dihydropyrazolo[1,5-a]pyrimidin-4-yl]-N-[2-(3H-pyrrol-5-yl)ethyl]butanamide;(6S)-4-(5-methyl-1H-pyrazole-3-carbonyl)-1-[3-(2-oxopyrrolidin-1-yl)propyl]-6-phenylmethoxy-1,4-diazepan-2-one?

[(2R)-3-[4-(2-amino-2-oxoethyl)phenoxy]-2-hydroxypropyl]-[(2R)-2-hydroxy-3-[4-(2-oxopropyl)phenoxy]propyl]-propan-2-ylazanium;(3,3-dimethyl-2-oxobutyl) 2-[2-[(2S)-2-carbamoyl-3,4-dihydro-2H-chromen-4-yl]-2-oxoethyl]sulfanylbenzoate;3-(dimethylsulfamoyl)-N-[2-(2-oxoimidazolidin-1-yl)ethyl]-5-(3-phenylpropylamino)benzamide;2-[(2S)-4-[[4-ethoxy-3-(hydroxymethyl)phenyl]methyl]-1-[(5-methylfuran-2-yl)methyl]piperazin-1-ium-2-yl]ethanol;6-[2-[4-(furan-2-carbonyl)piperazin-1-ium-1-yl]ethyl]-2,4,7,8-tetramethyl-5H-purino[7,8-a]imidazol-6-ium-1,3-dione;methyl 3-hydroxy-4-[[4-[(4-oxo-3,9a-dihydropyrido[1,2-a]pyrimidin-2-yl)methyl]piperazin-4-ium-1-yl]methyl]naphthalene-2-carboxylate;4-[2-(1-methylindol-3-yl)-5-oxo-6,7-dihydropyrazolo[1,5-a]pyrimidin-4-yl]-N-[2-(3H-pyrrol-5-yl)ethyl]butanamide;(6S)-4-(5-methyl-1H-pyrazole-3-carbonyl)-1-[3-(2-oxopyrrolidin-1-yl)propyl]-6-phenylmethoxy-1,4-diazepan-2-one has a molecular weight of 3621.41 g/mol, XLogP of 11.22, 68 rotatable bonds, 17 hydrogen bond donors, and 47 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-3-[4-(2-amino-2-oxoethyl)phenoxy]-2-hydroxypropyl]-[(2R)-2-hydroxy-3-[4-(2-oxopropyl)phenoxy]propyl]-propan-2-ylazanium;(3,3-dimethyl-2-oxobutyl) 2-[2-[(2S)-2-carbamoyl-3,4-dihydro-2H-chromen-4-yl]-2-oxoethyl]sulfanylbenzoate;3-(dimethylsulfamoyl)-N-[2-(2-oxoimidazolidin-1-yl)ethyl]-5-(3-phenylpropylamino)benzamide;2-[(2S)-4-[[4-ethoxy-3-(hydroxymethyl)phenyl]methyl]-1-[(5-methylfuran-2-yl)methyl]piperazin-1-ium-2-yl]ethanol;6-[2-[4-(furan-2-carbonyl)piperazin-1-ium-1-yl]ethyl]-2,4,7,8-tetramethyl-5H-purino[7,8-a]imidazol-6-ium-1,3-dione;methyl 3-hydroxy-4-[[4-[(4-oxo-3,9a-dihydropyrido[1,2-a]pyrimidin-2-yl)methyl]piperazin-4-ium-1-yl]methyl]naphthalene-2-carboxylate;4-[2-(1-methylindol-3-yl)-5-oxo-6,7-dihydropyrazolo[1,5-a]pyrimidin-4-yl]-N-[2-(3H-pyrrol-5-yl)ethyl]butanamide;(6S)-4-(5-methyl-1H-pyrazole-3-carbonyl)-1-[3-(2-oxopyrrolidin-1-yl)propyl]-6-phenylmethoxy-1,4-diazepan-2-one is sourced from PubChem (CID 158626607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).