C143H201Cl7N66O20 — CID 157137968
(2S)-2-amino-3-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenoxy]propanoic acid;3,5-diamino-N-[N'-[4-[4-[2-[(2-amino-2-oxoethyl)amino]ethoxy]phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide;bis(3,5-diamino-N-[N'-[4-[4-[2-(3-aminopropylamino)-2-oxoethoxy]phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide);3,5-diamino-6-chloro-N-[N'-[4-[4-[2-(diaminomethylideneamino)ethylcarbamoyl]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide;3,5-diamino-6-chloro-N-[N'-[4-[4-[3-(diaminomethylideneamino)propanoylamino]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide;3,5-diamino-6-chloro-N-[N'-[4-[4-[2-[3-(methylamino)propylamino]-2-oxoethoxy]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide (PubChem CID 157137968) has the molecular formula C143H201Cl7N66O20 and a molecular weight of 3412.79 g/mol. Its IUPAC name is (2S)-2-amino-3-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenoxy]propanoic acid;3,5-diamino-N-[N'-[4-[4-[2-[(2-amino-2-oxoethyl)amino]ethoxy]phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide;bis(3,5-diamino-N-[N'-[4-[4-[2-(3-aminopropylamino)-2-oxoethoxy]phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide);3,5-diamino-6-chloro-N-[N'-[4-[4-[2-(diaminomethylideneamino)ethylcarbamoyl]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide;3,5-diamino-6-chloro-N-[N'-[4-[4-[3-(diaminomethylideneamino)propanoylamino]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide;3,5-diamino-6-chloro-N-[N'-[4-[4-[2-[3-(methylamino)propylamino]-2-oxoethoxy]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide.
| Compound Name | (2S)-2-amino-3-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenoxy]propanoic acid;3,5-diamino-N-[N'-[4-[4-[2-[(2-amino-2-oxoethyl)amino]ethoxy]phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide;bis(3,5-diamino-N-[N'-[4-[4-[2-(3-aminopropylamino)-2-oxoethoxy]phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide);3,5-diamino-6-chloro-N-[N'-[4-[4-[2-(diaminomethylideneamino)ethylcarbamoyl]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide;3,5-diamino-6-chloro-N-[N'-[4-[4-[3-(diaminomethylideneamino)propanoylamino]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide;3,5-diamino-6-chloro-N-[N'-[4-[4-[2-[3-(methylamino)propylamino]-2-oxoethoxy]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide |
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| PubChem CID | 157137968 |
| Molecular Formula | C143H201Cl7N66O20 |
| Molecular Weight | 3412.79 g/mol |
| Exact Mass | 3407.46 |
| IUPAC Name | (2S)-2-amino-3-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenoxy]propanoic acid;3,5-diamino-N-[N'-[4-[4-[2-[(2-amino-2-oxoethyl)amino]ethoxy]phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide;bis(3,5-diamino-N-[N'-[4-[4-[2-(3-aminopropylamino)-2-oxoethoxy]phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide);3,5-diamino-6-chloro-N-[N'-[4-[4-[2-(diaminomethylideneamino)ethylcarbamoyl]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide;3,5-diamino-6-chloro-N-[N'-[4-[4-[3-(diaminomethylideneamino)propanoylamino]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide;3,5-diamino-6-chloro-N-[N'-[4-[4-[2-[3-(methylamino)propylamino]-2-oxoethoxy]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide |
| SMILES | CNCCCNC(=O)COc1ccc(CCCC/N=C(\N)NC(=O)c2nc(Cl)c(N)nc2N)cc1.N/C(=N\CCCCc1ccc(OC[C@H](N)C(=O)O)cc1)NC(=O)c1nc(Cl)c(N)nc1N.NC(=O)CNCCOc1ccc(CCCC/N=C(\N)NC(=O)c2nc(Cl)c(N)nc2N)cc1.NC(N)=NCCC(=O)Nc1ccc(CCCC/N=C(\N)NC(=O)c2nc(Cl)c(N)nc2N)cc1.NC(N)=NCCNC(=O)c1ccc(CCCC/N=C(\N)NC(=O)c2nc(Cl)c(N)nc2N)cc1.NCCCNC(=O)COc1ccc(CCCC/N=C(\N)NC(=O)c2nc(Cl)c(N)nc2N)cc1.NCCCNC(=O)COc1ccc(CCCC/N=C(\N)NC(=O)c2nc(Cl)c(N)nc2N)cc1 |
| InChI | InChI=1S/C22H32ClN9O3.2C21H30ClN9O3.2C20H28ClN11O2.C20H28ClN9O3.C19H25ClN8O4/c1-27-10-4-12-28-16(33)13-35-15-8-6-14(7-9-15)5-2-3-11-29-22(26)32-21(34)17-19(24)31-20(25)18(23)30-17;2*22-17-19(25)30-18(24)16(29-17)20(33)31-21(26)28-10-2-1-4-13-5-7-14(8-6-13)34-12-15(32)27-11-3-9-23;21-15-17(23)31-16(22)14(30-15)18(34)32-20(26)28-9-2-1-3-11-4-6-12(7-5-11)29-13(33)8-10-27-19(24)25;21-14-16(23)31-15(22)13(30-14)18(34)32-20(26)29-8-2-1-3-11-4-6-12(7-5-11)17(33)27-9-10-28-19(24)25;21-16-18(24)29-17(23)15(28-16)19(32)30-20(25)27-8-2-1-3-12-4-6-13(7-5-12)33-10-9-26-11-14(22)31;20-14-16(23)27-15(22)13(26-14)17(29)28-19(24)25-8-2-1-3-10-4-6-11(7-5-10)32-9-12(21)18(30)31/h6-9,27H,2-5,10-13H2,1H3,(H,28,33)(H4,24,25,31)(H3,26,29,32,34);2*5-8H,1-4,9-12,23H2,(H,27,32)(H4,24,25,30)(H3,26,28,31,33);4-7H,1-3,8-10H2,(H,29,33)(H4,22,23,31)(H4,24,25,27)(H3,26,28,32,34);4-7H,1-3,8-10H2,(H,27,33)(H4,22,23,31)(H4,24,25,28)(H3,26,29,32,34);4-7,26H,1-3,8-11H2,(H2,22,31)(H4,23,24,29)(H3,25,27,30,32);4-7,12H,1-3,8-9,21H2,(H,30,31)(H4,22,23,27)(H3,24,25,28,29)/t;;;;;;12-/m......0/s1 |
| InChIKey | AJVSXJQEAIKISW-XINRIZAVSA-N |
| XLogP | 0.17 |
| TPSA | 1520.06 Ų |
| H-Bond Donors | 44 |
| H-Bond Acceptors | 61 |
| Rotatable Bonds | 79 |
| Heavy Atoms | 236 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3412.79 |
| LogP ≤ 5 | 0.17 |
| H-Bond Donors ≤ 5 | 44 |
| H-Bond Acceptors ≤ 10 | 61 |
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'} |
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