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

C142H181N29O22S+4 — CID 159925997

IUPAC3-(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
SMILESCCOc1ccc(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
InChIInChI=1S/C26H28N4O4.C25H28N6O2.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;1-29-17-20(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;1-18-13-21(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;2-3,6-8,12,16-17H,4-5,9-11,13-15H2,1H3,(H,27,32);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+4/t;;20-;;;20-/m..0..0/s1
InChIKeyNZADVAVOQGHSBN-LBVRFOTPSA-R
MW2678.26 g/mol
LogP7.36
Rot. Bonds45

About 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

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 159925997) has the molecular formula C142H181N29O22S+4 and a molecular weight of 2678.26 g/mol. Its IUPAC name is 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 Name3-(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 CID159925997
Molecular FormulaC142H181N29O22S+4
Molecular Weight2678.26 g/mol
Exact Mass2676.36
IUPAC Name3-(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
SMILESCCOc1ccc(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
InChIInChI=1S/C26H28N4O4.C25H28N6O2.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;1-29-17-20(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;1-18-13-21(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;2-3,6-8,12,16-17H,4-5,9-11,13-15H2,1H3,(H,27,32);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+4/t;;20-;;;20-/m..0..0/s1
InChIKeyNZADVAVOQGHSBN-LBVRFOTPSA-R
XLogP7.36
TPSA557.57 Ų
H-Bond Donors12
H-Bond Acceptors34
Rotatable Bonds45
Heavy Atoms194
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002678.26
LogP ≤ 57.36
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1034

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'}

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 158626607
CID 158626607
3-[1-(benzenesulfonyl)pyrazol-4-yl]-5-(2-phenoxyphenyl)-1H-pyrrolo[2,3-b]pyridine;5-[5-(2-ethenylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,3-oxazole;ethyl 2-[3-(1,3-oxazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]benzoate;2-[3-(furan-3-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]aniline;2-[3-(furan-3-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenol;(E)-3-[2-[3-(furan-3-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enoic acid;methyl 2-[3-(furan-3-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]benzoate;1-[2-[3-(1,3-oxazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]ethanone;5-(2-phenoxyphenyl)-3-(1H-pyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine;4-[5-(2-phenoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-propylfuran-2-carboxamide;5-(2-phenoxyphenyl)-3-(1H-1,2,4-triazol-5-yl)-1H-pyrrolo[2,3-b]pyridine
CID 158806707

Frequently Asked Questions

What is the IUPAC name of 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 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 159925997) is 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 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 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 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 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 NZADVAVOQGHSBN-LBVRFOTPSA-R. The full InChI is InChI=1S/C26H28N4O4.C25H28N6O2.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;1-29-17-20(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;1-18-13-21(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;2-3,6-8,12,16-17H,4-5,9-11,13-15H2,1H3,(H,27,32);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+4/t;;20-;;;20-/m..0..0/s1.
What are the key properties of 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?
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 2678.26 g/mol, XLogP of 7.36, 45 rotatable bonds, 12 hydrogen bond donors, and 34 hydrogen bond acceptors.
Where does this data come from?
All data for 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 159925997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).