2-[3-[3-(2-amino-1,3-thiazol-5-yl)propyl]-2-oxopiperidin-1-yl]-N-[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]acetamide;2-[3-[3-(4-carbamimidoylphenyl)propyl]-2-oxoazepan-1-yl]-N-[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]acetamide;N-[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]-2-[3-[[4-(diaminomethylideneamino)phenyl]methyl]-2-oxoazepan-1-yl]acetamide;N-[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]-2-[3-[2-(1,1-dimethylpiperidin-1-ium-4-yl)ethyl]-2-oxopyrrolidin-1-yl]acetamide;N-[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]-2-[3-[2-(1-ethanimidoylpiperidin-4-yl)ethyl]-2-oxopyrrolidin-1-yl]acetamide;N-[(2S)-5-(diaminomethylideneamino)-1-oxo-1-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pentan-2-yl]-2-[3-[3-(1H-imidazol-5-yl)propyl]-2-oxopiperidin-1-yl]acetamide

C144H213F3N49O19S6+ — CID 160568688

IUPAC2-[3-[3-(2-amino-1,3-thiazol-5-yl)propyl]-2-oxopiperidin-1-yl]-N-[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]acetamide;2-[3-[3-(4-carbamimidoylphenyl)propyl]-2-oxoazepan-1-yl]-N-[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]acetamide;N-[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]-2-[3-[[4-(diaminomethylideneamino)phenyl]methyl]-2-oxoazepan-1-yl]acetamide;N-[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]-2-[3-[2-(1,1-dimethylpiperidin-1-ium-4-yl)ethyl]-2-oxopyrrolidin-1-yl]acetamide;N-[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]-2-[3-[2-(1-ethanimidoylpiperidin-4-yl)ethyl]-2-oxopyrrolidin-1-yl]acetamide;N-[(2S)-5-(diaminomethylideneamino)-1-oxo-1-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pentan-2-yl]-2-[3-[3-(1H-imidazol-5-yl)propyl]-2-oxopiperidin-1-yl]acetamide
SMILESC[N+]1(C)CCC(CCC2CCN(CC(=O)N[C@@H](CCCN=C(N)N)C(=O)c3nccs3)C2=O)CC1.NC(N)=NCCC[C@H](NC(=O)CN1CCCC(CCCc2cnc(N)s2)C1=O)C(=O)c1nccs1.NC(N)=NCCC[C@H](NC(=O)CN1CCCC(CCCc2cnc[nH]2)C1=O)C(=O)c1noc(C(F)(F)F)n1.NC(N)=NCCC[C@H](NC(=O)CN1CCCCC(Cc2ccc(N=C(N)N)cc2)C1=O)C(=O)c1nccs1.[H]/N=C(\C)N1CCC(CCC2CCN(CC(=O)N[C@@H](CCCN=C(N)N)C(=O)c3nccs3)C2=O)CC1.[H]/N=C(\N)c1ccc(CCCC2CCCCN(CC(=O)N[C@@H](CCCN=C(N)N)C(=O)c3nccs3)C2=O)cc1
InChIInChI=1S/C27H38N8O3S.C25H35N9O3S.C24H38N8O3S.C24H39N7O3S.C22H30F3N9O4.C22H32N8O3S2/c28-24(29)19-11-9-18(10-12-19)5-3-7-20-6-1-2-15-35(26(20)38)17-22(36)34-21(8-4-13-33-27(30)31)23(37)25-32-14-16-39-25;26-24(27)31-10-3-5-19(21(36)22-30-11-13-38-22)33-20(35)15-34-12-2-1-4-17(23(34)37)14-16-6-8-18(9-7-16)32-25(28)29;1-16(25)31-11-6-17(7-12-31)4-5-18-8-13-32(23(18)35)15-20(33)30-19(3-2-9-29-24(26)27)21(34)22-28-10-14-36-22;1-31(2)13-8-17(9-14-31)5-6-18-7-12-30(23(18)34)16-20(32)29-19(4-3-10-28-24(25)26)21(33)22-27-11-15-35-22;23-22(24,25)20-32-18(33-38-20)17(36)15(7-2-8-29-21(26)27)31-16(35)11-34-9-3-5-13(19(34)37)4-1-6-14-10-28-12-30-14;23-21(24)27-8-2-7-16(18(32)19-26-9-11-34-19)29-17(31)13-30-10-3-5-14(20(30)33)4-1-6-15-12-28-22(25)35-15/h9-12,14,16,20-21H,1-8,13,15,17H2,(H3,28,29)(H,34,36)(H4,30,31,33);6-9,11,13,17,19H,1-5,10,12,14-15H2,(H,33,35)(H4,26,27,31)(H4,28,29,32);10,14,17-19,25H,2-9,11-13,15H2,1H3,(H,30,33)(H4,26,27,29);11,15,17-19H,3-10,12-14,16H2,1-2H3,(H4-,25,26,28,29,32);10,12-13,15H,1-9,11H2,(H,28,30)(H,31,35)(H4,26,27,29);9,11-12,14,16H,1-8,10,13H2,(H2,25,28)(H,29,31)(H4,23,24,27)/p+1/b;;25-16+;;;/t20?,21-;17?,19-;2*18?,19-;13?,15-;14?,16-/m000000/s1
InChIKeyRAGOWYUORPVRAA-WGAUAREKSA-O
MW3184.01 g/mol
LogP6.58
Rot. Bonds76

About 2-[3-[3-(2-amino-1,3-thiazol-5-yl)propyl]-2-oxopiperidin-1-yl]-N-[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]acetamide;2-[3-[3-(4-carbamimidoylphenyl)propyl]-2-oxoazepan-1-yl]-N-[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]acetamide;N-[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]-2-[3-[[4-(diaminomethylideneamino)phenyl]methyl]-2-oxoazepan-1-yl]acetamide;N-[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]-2-[3-[2-(1,1-dimethylpiperidin-1-ium-4-yl)ethyl]-2-oxopyrrolidin-1-yl]acetamide;N-[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]-2-[3-[2-(1-ethanimidoylpiperidin-4-yl)ethyl]-2-oxopyrrolidin-1-yl]acetamide;N-[(2S)-5-(diaminomethylideneamino)-1-oxo-1-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pentan-2-yl]-2-[3-[3-(1H-imidazol-5-yl)propyl]-2-oxopiperidin-1-yl]acetamide

2-[3-[3-(2-amino-1,3-thiazol-5-yl)propyl]-2-oxopiperidin-1-yl]-N-[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]acetamide;2-[3-[3-(4-carbamimidoylphenyl)propyl]-2-oxoazepan-1-yl]-N-[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]acetamide;N-[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]-2-[3-[[4-(diaminomethylideneamino)phenyl]methyl]-2-oxoazepan-1-yl]acetamide;N-[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]-2-[3-[2-(1,1-dimethylpiperidin-1-ium-4-yl)ethyl]-2-oxopyrrolidin-1-yl]acetamide;N-[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]-2-[3-[2-(1-ethanimidoylpiperidin-4-yl)ethyl]-2-oxopyrrolidin-1-yl]acetamide;N-[(2S)-5-(diaminomethylideneamino)-1-oxo-1-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pentan-2-yl]-2-[3-[3-(1H-imidazol-5-yl)propyl]-2-oxopiperidin-1-yl]acetamide (PubChem CID 160568688) has the molecular formula C144H213F3N49O19S6+ and a molecular weight of 3184.01 g/mol. Its IUPAC name is 2-[3-[3-(2-amino-1,3-thiazol-5-yl)propyl]-2-oxopiperidin-1-yl]-N-[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]acetamide;2-[3-[3-(4-carbamimidoylphenyl)propyl]-2-oxoazepan-1-yl]-N-[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]acetamide;N-[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]-2-[3-[[4-(diaminomethylideneamino)phenyl]methyl]-2-oxoazepan-1-yl]acetamide;N-[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]-2-[3-[2-(1,1-dimethylpiperidin-1-ium-4-yl)ethyl]-2-oxopyrrolidin-1-yl]acetamide;N-[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]-2-[3-[2-(1-ethanimidoylpiperidin-4-yl)ethyl]-2-oxopyrrolidin-1-yl]acetamide;N-[(2S)-5-(diaminomethylideneamino)-1-oxo-1-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pentan-2-yl]-2-[3-[3-(1H-imidazol-5-yl)propyl]-2-oxopiperidin-1-yl]acetamide.

Molecular Properties

Compound Name2-[3-[3-(2-amino-1,3-thiazol-5-yl)propyl]-2-oxopiperidin-1-yl]-N-[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]acetamide;2-[3-[3-(4-carbamimidoylphenyl)propyl]-2-oxoazepan-1-yl]-N-[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]acetamide;N-[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]-2-[3-[[4-(diaminomethylideneamino)phenyl]methyl]-2-oxoazepan-1-yl]acetamide;N-[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]-2-[3-[2-(1,1-dimethylpiperidin-1-ium-4-yl)ethyl]-2-oxopyrrolidin-1-yl]acetamide;N-[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]-2-[3-[2-(1-ethanimidoylpiperidin-4-yl)ethyl]-2-oxopyrrolidin-1-yl]acetamide;N-[(2S)-5-(diaminomethylideneamino)-1-oxo-1-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pentan-2-yl]-2-[3-[3-(1H-imidazol-5-yl)propyl]-2-oxopiperidin-1-yl]acetamide
PubChem CID160568688
Molecular FormulaC144H213F3N49O19S6+
Molecular Weight3184.01 g/mol
Exact Mass3181.55
IUPAC Name2-[3-[3-(2-amino-1,3-thiazol-5-yl)propyl]-2-oxopiperidin-1-yl]-N-[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]acetamide;2-[3-[3-(4-carbamimidoylphenyl)propyl]-2-oxoazepan-1-yl]-N-[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]acetamide;N-[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]-2-[3-[[4-(diaminomethylideneamino)phenyl]methyl]-2-oxoazepan-1-yl]acetamide;N-[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]-2-[3-[2-(1,1-dimethylpiperidin-1-ium-4-yl)ethyl]-2-oxopyrrolidin-1-yl]acetamide;N-[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]-2-[3-[2-(1-ethanimidoylpiperidin-4-yl)ethyl]-2-oxopyrrolidin-1-yl]acetamide;N-[(2S)-5-(diaminomethylideneamino)-1-oxo-1-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pentan-2-yl]-2-[3-[3-(1H-imidazol-5-yl)propyl]-2-oxopiperidin-1-yl]acetamide
SMILESC[N+]1(C)CCC(CCC2CCN(CC(=O)N[C@@H](CCCN=C(N)N)C(=O)c3nccs3)C2=O)CC1.NC(N)=NCCC[C@H](NC(=O)CN1CCCC(CCCc2cnc(N)s2)C1=O)C(=O)c1nccs1.NC(N)=NCCC[C@H](NC(=O)CN1CCCC(CCCc2cnc[nH]2)C1=O)C(=O)c1noc(C(F)(F)F)n1.NC(N)=NCCC[C@H](NC(=O)CN1CCCCC(Cc2ccc(N=C(N)N)cc2)C1=O)C(=O)c1nccs1.[H]/N=C(\C)N1CCC(CCC2CCN(CC(=O)N[C@@H](CCCN=C(N)N)C(=O)c3nccs3)C2=O)CC1.[H]/N=C(\N)c1ccc(CCCC2CCCCN(CC(=O)N[C@@H](CCCN=C(N)N)C(=O)c3nccs3)C2=O)cc1
InChIInChI=1S/C27H38N8O3S.C25H35N9O3S.C24H38N8O3S.C24H39N7O3S.C22H30F3N9O4.C22H32N8O3S2/c28-24(29)19-11-9-18(10-12-19)5-3-7-20-6-1-2-15-35(26(20)38)17-22(36)34-21(8-4-13-33-27(30)31)23(37)25-32-14-16-39-25;26-24(27)31-10-3-5-19(21(36)22-30-11-13-38-22)33-20(35)15-34-12-2-1-4-17(23(34)37)14-16-6-8-18(9-7-16)32-25(28)29;1-16(25)31-11-6-17(7-12-31)4-5-18-8-13-32(23(18)35)15-20(33)30-19(3-2-9-29-24(26)27)21(34)22-28-10-14-36-22;1-31(2)13-8-17(9-14-31)5-6-18-7-12-30(23(18)34)16-20(32)29-19(4-3-10-28-24(25)26)21(33)22-27-11-15-35-22;23-22(24,25)20-32-18(33-38-20)17(36)15(7-2-8-29-21(26)27)31-16(35)11-34-9-3-5-13(19(34)37)4-1-6-14-10-28-12-30-14;23-21(24)27-8-2-7-16(18(32)19-26-9-11-34-19)29-17(31)13-30-10-3-5-14(20(30)33)4-1-6-15-12-28-22(25)35-15/h9-12,14,16,20-21H,1-8,13,15,17H2,(H3,28,29)(H,34,36)(H4,30,31,33);6-9,11,13,17,19H,1-5,10,12,14-15H2,(H,33,35)(H4,26,27,31)(H4,28,29,32);10,14,17-19,25H,2-9,11-13,15H2,1H3,(H,30,33)(H4,26,27,29);11,15,17-19H,3-10,12-14,16H2,1-2H3,(H4-,25,26,28,29,32);10,12-13,15H,1-9,11H2,(H,28,30)(H,31,35)(H4,26,27,29);9,11-12,14,16H,1-8,10,13H2,(H2,25,28)(H,29,31)(H4,23,24,27)/p+1/b;;25-16+;;;/t20?,21-;17?,19-;2*18?,19-;13?,15-;14?,16-/m000000/s1
InChIKeyRAGOWYUORPVRAA-WGAUAREKSA-O
XLogP6.58
TPSA1097.60 Ų
H-Bond Donors25
H-Bond Acceptors44
Rotatable Bonds76
Heavy Atoms221
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003184.01
LogP ≤ 56.58
H-Bond Donors ≤ 525
H-Bond Acceptors ≤ 1044

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze 2-[3-[3-(2-amino-1,3-thiazol-5-yl)propyl]-2-oxopiperidin-1-yl]-N-[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]acetamide;2-[3-[3-(4-carbamimidoylphenyl)propyl]-2-oxoazepan-1-yl]-N-[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]acetamide;N-[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]-2-[3-[[4-(diaminomethylideneamino)phenyl]methyl]-2-oxoazepan-1-yl]acetamide;N-[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]-2-[3-[2-(1,1-dimethylpiperidin-1-ium-4-yl)ethyl]-2-oxopyrrolidin-1-yl]acetamide;N-[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]-2-[3-[2-(1-ethanimidoylpiperidin-4-yl)ethyl]-2-oxopyrrolidin-1-yl]acetamide;N-[(2S)-5-(diaminomethylideneamino)-1-oxo-1-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pentan-2-yl]-2-[3-[3-(1H-imidazol-5-yl)propyl]-2-oxopiperidin-1-yl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-(2-amino-1,3-thiazol-5-yl)propyl]-2-oxopiperidin-1-yl]-N-[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]acetamide;2-[3-[3-(4-carbamimidoylphenyl)propyl]-2-oxoazepan-1-yl]-N-[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]acetamide;N-[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]-2-[3-[[4-(diaminomethylideneamino)phenyl]methyl]-2-oxoazepan-1-yl]acetamide;N-[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]-2-[3-[2-(1,1-dimethylpiperidin-1-ium-4-yl)ethyl]-2-oxopyrrolidin-1-yl]acetamide;N-[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]-2-[3-[2-(1-ethanimidoylpiperidin-4-yl)ethyl]-2-oxopyrrolidin-1-yl]acetamide;N-[(2S)-5-(diaminomethylideneamino)-1-oxo-1-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pentan-2-yl]-2-[3-[3-(1H-imidazol-5-yl)propyl]-2-oxopiperidin-1-yl]acetamide?
The IUPAC name of 2-[3-[3-(2-amino-1,3-thiazol-5-yl)propyl]-2-oxopiperidin-1-yl]-N-[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]acetamide;2-[3-[3-(4-carbamimidoylphenyl)propyl]-2-oxoazepan-1-yl]-N-[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]acetamide;N-[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]-2-[3-[[4-(diaminomethylideneamino)phenyl]methyl]-2-oxoazepan-1-yl]acetamide;N-[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]-2-[3-[2-(1,1-dimethylpiperidin-1-ium-4-yl)ethyl]-2-oxopyrrolidin-1-yl]acetamide;N-[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]-2-[3-[2-(1-ethanimidoylpiperidin-4-yl)ethyl]-2-oxopyrrolidin-1-yl]acetamide;N-[(2S)-5-(diaminomethylideneamino)-1-oxo-1-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pentan-2-yl]-2-[3-[3-(1H-imidazol-5-yl)propyl]-2-oxopiperidin-1-yl]acetamide (CID 160568688) is 2-[3-[3-(2-amino-1,3-thiazol-5-yl)propyl]-2-oxopiperidin-1-yl]-N-[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]acetamide;2-[3-[3-(4-carbamimidoylphenyl)propyl]-2-oxoazepan-1-yl]-N-[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]acetamide;N-[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]-2-[3-[[4-(diaminomethylideneamino)phenyl]methyl]-2-oxoazepan-1-yl]acetamide;N-[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]-2-[3-[2-(1,1-dimethylpiperidin-1-ium-4-yl)ethyl]-2-oxopyrrolidin-1-yl]acetamide;N-[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]-2-[3-[2-(1-ethanimidoylpiperidin-4-yl)ethyl]-2-oxopyrrolidin-1-yl]acetamide;N-[(2S)-5-(diaminomethylideneamino)-1-oxo-1-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pentan-2-yl]-2-[3-[3-(1H-imidazol-5-yl)propyl]-2-oxopiperidin-1-yl]acetamide.
What is the SMILES notation for 2-[3-[3-(2-amino-1,3-thiazol-5-yl)propyl]-2-oxopiperidin-1-yl]-N-[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]acetamide;2-[3-[3-(4-carbamimidoylphenyl)propyl]-2-oxoazepan-1-yl]-N-[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]acetamide;N-[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]-2-[3-[[4-(diaminomethylideneamino)phenyl]methyl]-2-oxoazepan-1-yl]acetamide;N-[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]-2-[3-[2-(1,1-dimethylpiperidin-1-ium-4-yl)ethyl]-2-oxopyrrolidin-1-yl]acetamide;N-[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]-2-[3-[2-(1-ethanimidoylpiperidin-4-yl)ethyl]-2-oxopyrrolidin-1-yl]acetamide;N-[(2S)-5-(diaminomethylideneamino)-1-oxo-1-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pentan-2-yl]-2-[3-[3-(1H-imidazol-5-yl)propyl]-2-oxopiperidin-1-yl]acetamide?
The canonical SMILES for 2-[3-[3-(2-amino-1,3-thiazol-5-yl)propyl]-2-oxopiperidin-1-yl]-N-[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]acetamide;2-[3-[3-(4-carbamimidoylphenyl)propyl]-2-oxoazepan-1-yl]-N-[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]acetamide;N-[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]-2-[3-[[4-(diaminomethylideneamino)phenyl]methyl]-2-oxoazepan-1-yl]acetamide;N-[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]-2-[3-[2-(1,1-dimethylpiperidin-1-ium-4-yl)ethyl]-2-oxopyrrolidin-1-yl]acetamide;N-[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]-2-[3-[2-(1-ethanimidoylpiperidin-4-yl)ethyl]-2-oxopyrrolidin-1-yl]acetamide;N-[(2S)-5-(diaminomethylideneamino)-1-oxo-1-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pentan-2-yl]-2-[3-[3-(1H-imidazol-5-yl)propyl]-2-oxopiperidin-1-yl]acetamide is C[N+]1(C)CCC(CCC2CCN(CC(=O)N[C@@H](CCCN=C(N)N)C(=O)c3nccs3)C2=O)CC1.NC(N)=NCCC[C@H](NC(=O)CN1CCCC(CCCc2cnc(N)s2)C1=O)C(=O)c1nccs1.NC(N)=NCCC[C@H](NC(=O)CN1CCCC(CCCc2cnc[nH]2)C1=O)C(=O)c1noc(C(F)(F)F)n1.NC(N)=NCCC[C@H](NC(=O)CN1CCCCC(Cc2ccc(N=C(N)N)cc2)C1=O)C(=O)c1nccs1.[H]/N=C(\C)N1CCC(CCC2CCN(CC(=O)N[C@@H](CCCN=C(N)N)C(=O)c3nccs3)C2=O)CC1.[H]/N=C(\N)c1ccc(CCCC2CCCCN(CC(=O)N[C@@H](CCCN=C(N)N)C(=O)c3nccs3)C2=O)cc1.
What is the InChIKey of 2-[3-[3-(2-amino-1,3-thiazol-5-yl)propyl]-2-oxopiperidin-1-yl]-N-[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]acetamide;2-[3-[3-(4-carbamimidoylphenyl)propyl]-2-oxoazepan-1-yl]-N-[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]acetamide;N-[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]-2-[3-[[4-(diaminomethylideneamino)phenyl]methyl]-2-oxoazepan-1-yl]acetamide;N-[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]-2-[3-[2-(1,1-dimethylpiperidin-1-ium-4-yl)ethyl]-2-oxopyrrolidin-1-yl]acetamide;N-[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]-2-[3-[2-(1-ethanimidoylpiperidin-4-yl)ethyl]-2-oxopyrrolidin-1-yl]acetamide;N-[(2S)-5-(diaminomethylideneamino)-1-oxo-1-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pentan-2-yl]-2-[3-[3-(1H-imidazol-5-yl)propyl]-2-oxopiperidin-1-yl]acetamide?
The InChIKey is RAGOWYUORPVRAA-WGAUAREKSA-O. The full InChI is InChI=1S/C27H38N8O3S.C25H35N9O3S.C24H38N8O3S.C24H39N7O3S.C22H30F3N9O4.C22H32N8O3S2/c28-24(29)19-11-9-18(10-12-19)5-3-7-20-6-1-2-15-35(26(20)38)17-22(36)34-21(8-4-13-33-27(30)31)23(37)25-32-14-16-39-25;26-24(27)31-10-3-5-19(21(36)22-30-11-13-38-22)33-20(35)15-34-12-2-1-4-17(23(34)37)14-16-6-8-18(9-7-16)32-25(28)29;1-16(25)31-11-6-17(7-12-31)4-5-18-8-13-32(23(18)35)15-20(33)30-19(3-2-9-29-24(26)27)21(34)22-28-10-14-36-22;1-31(2)13-8-17(9-14-31)5-6-18-7-12-30(23(18)34)16-20(32)29-19(4-3-10-28-24(25)26)21(33)22-27-11-15-35-22;23-22(24,25)20-32-18(33-38-20)17(36)15(7-2-8-29-21(26)27)31-16(35)11-34-9-3-5-13(19(34)37)4-1-6-14-10-28-12-30-14;23-21(24)27-8-2-7-16(18(32)19-26-9-11-34-19)29-17(31)13-30-10-3-5-14(20(30)33)4-1-6-15-12-28-22(25)35-15/h9-12,14,16,20-21H,1-8,13,15,17H2,(H3,28,29)(H,34,36)(H4,30,31,33);6-9,11,13,17,19H,1-5,10,12,14-15H2,(H,33,35)(H4,26,27,31)(H4,28,29,32);10,14,17-19,25H,2-9,11-13,15H2,1H3,(H,30,33)(H4,26,27,29);11,15,17-19H,3-10,12-14,16H2,1-2H3,(H4-,25,26,28,29,32);10,12-13,15H,1-9,11H2,(H,28,30)(H,31,35)(H4,26,27,29);9,11-12,14,16H,1-8,10,13H2,(H2,25,28)(H,29,31)(H4,23,24,27)/p+1/b;;25-16+;;;/t20?,21-;17?,19-;2*18?,19-;13?,15-;14?,16-/m000000/s1.
What are the key properties of 2-[3-[3-(2-amino-1,3-thiazol-5-yl)propyl]-2-oxopiperidin-1-yl]-N-[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]acetamide;2-[3-[3-(4-carbamimidoylphenyl)propyl]-2-oxoazepan-1-yl]-N-[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]acetamide;N-[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]-2-[3-[[4-(diaminomethylideneamino)phenyl]methyl]-2-oxoazepan-1-yl]acetamide;N-[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]-2-[3-[2-(1,1-dimethylpiperidin-1-ium-4-yl)ethyl]-2-oxopyrrolidin-1-yl]acetamide;N-[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]-2-[3-[2-(1-ethanimidoylpiperidin-4-yl)ethyl]-2-oxopyrrolidin-1-yl]acetamide;N-[(2S)-5-(diaminomethylideneamino)-1-oxo-1-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pentan-2-yl]-2-[3-[3-(1H-imidazol-5-yl)propyl]-2-oxopiperidin-1-yl]acetamide?
2-[3-[3-(2-amino-1,3-thiazol-5-yl)propyl]-2-oxopiperidin-1-yl]-N-[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]acetamide;2-[3-[3-(4-carbamimidoylphenyl)propyl]-2-oxoazepan-1-yl]-N-[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]acetamide;N-[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]-2-[3-[[4-(diaminomethylideneamino)phenyl]methyl]-2-oxoazepan-1-yl]acetamide;N-[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]-2-[3-[2-(1,1-dimethylpiperidin-1-ium-4-yl)ethyl]-2-oxopyrrolidin-1-yl]acetamide;N-[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]-2-[3-[2-(1-ethanimidoylpiperidin-4-yl)ethyl]-2-oxopyrrolidin-1-yl]acetamide;N-[(2S)-5-(diaminomethylideneamino)-1-oxo-1-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pentan-2-yl]-2-[3-[3-(1H-imidazol-5-yl)propyl]-2-oxopiperidin-1-yl]acetamide has a molecular weight of 3184.01 g/mol, XLogP of 6.58, 76 rotatable bonds, 25 hydrogen bond donors, and 44 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-(2-amino-1,3-thiazol-5-yl)propyl]-2-oxopiperidin-1-yl]-N-[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]acetamide;2-[3-[3-(4-carbamimidoylphenyl)propyl]-2-oxoazepan-1-yl]-N-[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]acetamide;N-[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]-2-[3-[[4-(diaminomethylideneamino)phenyl]methyl]-2-oxoazepan-1-yl]acetamide;N-[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]-2-[3-[2-(1,1-dimethylpiperidin-1-ium-4-yl)ethyl]-2-oxopyrrolidin-1-yl]acetamide;N-[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]-2-[3-[2-(1-ethanimidoylpiperidin-4-yl)ethyl]-2-oxopyrrolidin-1-yl]acetamide;N-[(2S)-5-(diaminomethylideneamino)-1-oxo-1-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pentan-2-yl]-2-[3-[3-(1H-imidazol-5-yl)propyl]-2-oxopiperidin-1-yl]acetamide is sourced from PubChem (CID 160568688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).