3,5-diamino-6-chloro-N-[8-[8-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-1,3,8-triazaspiro[4.5]dec-2-en-8-yl]-8-oxooctanoyl]-1,8-diazaspiro[4.5]dec-1-en-2-yl]pyrazine-2-carboxamide;3,5-diamino-6-chloro-N-[8-[4-[(2E)-2-[2-(3,5-diamino-6-chloropyrazin-2-yl)-2-oxoethylidene]-1,3,8-triazaspiro[4.5]decane-8-carbonyl]benzoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide;3,5-diamino-6-chloro-N-[8-(1H-indene-4-carbonyl)-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide;3,5-diamino-6-chloro-N-[8-(1H-indene-5-carbonyl)-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide;3,5-diamino-6-chloro-N-[8-[2-(4-phenylmethoxyphenyl)acetyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide;3,5-diamino-6-chloro-N-[8-[3-(4-phenylmethoxyphenyl)propanoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide
C165H188Cl8N62O18 — CID 157468921
Data last refreshed: (MolForge compound catalog, from PubChem)
About 3,5-diamino-6-chloro-N-[8-[8-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-1,3,8-triazaspiro[4.5]dec-2-en-8-yl]-8-oxooctanoyl]-1,8-diazaspiro[4.5]dec-1-en-2-yl]pyrazine-2-carboxamide;3,5-diamino-6-chloro-N-[8-[4-[(2E)-2-[2-(3,5-diamino-6-chloropyrazin-2-yl)-2-oxoethylidene]-1,3,8-triazaspiro[4.5]decane-8-carbonyl]benzoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide;3,5-diamino-6-chloro-N-[8-(1H-indene-4-carbonyl)-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide;3,5-diamino-6-chloro-N-[8-(1H-indene-5-carbonyl)-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide;3,5-diamino-6-chloro-N-[8-[2-(4-phenylmethoxyphenyl)acetyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide;3,5-diamino-6-chloro-N-[8-[3-(4-phenylmethoxyphenyl)propanoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide
3,5-diamino-6-chloro-N-[8-[8-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-1,3,8-triazaspiro[4.5]dec-2-en-8-yl]-8-oxooctanoyl]-1,8-diazaspiro[4.5]dec-1-en-2-yl]pyrazine-2-carboxamide;3,5-diamino-6-chloro-N-[8-[4-[(2E)-2-[2-(3,5-diamino-6-chloropyrazin-2-yl)-2-oxoethylidene]-1,3,8-triazaspiro[4.5]decane-8-carbonyl]benzoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide;3,5-diamino-6-chloro-N-[8-(1H-indene-4-carbonyl)-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide;3,5-diamino-6-chloro-N-[8-(1H-indene-5-carbonyl)-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide;3,5-diamino-6-chloro-N-[8-[2-(4-phenylmethoxyphenyl)acetyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide;3,5-diamino-6-chloro-N-[8-[3-(4-phenylmethoxyphenyl)propanoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide (PubChem CID 157468921) has the molecular formula C165H188Cl8N62O18 and a molecular weight of 3611.36 g/mol. Its IUPAC name is 3,5-diamino-6-chloro-N-[8-[8-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-1,3,8-triazaspiro[4.5]dec-2-en-8-yl]-8-oxooctanoyl]-1,8-diazaspiro[4.5]dec-1-en-2-yl]pyrazine-2-carboxamide;3,5-diamino-6-chloro-N-[8-[4-[(2E)-2-[2-(3,5-diamino-6-chloropyrazin-2-yl)-2-oxoethylidene]-1,3,8-triazaspiro[4.5]decane-8-carbonyl]benzoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide;3,5-diamino-6-chloro-N-[8-(1H-indene-4-carbonyl)-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide;3,5-diamino-6-chloro-N-[8-(1H-indene-5-carbonyl)-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide;3,5-diamino-6-chloro-N-[8-[2-(4-phenylmethoxyphenyl)acetyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide;3,5-diamino-6-chloro-N-[8-[3-(4-phenylmethoxyphenyl)propanoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide.
Molecular Properties
| Compound Name | 3,5-diamino-6-chloro-N-[8-[8-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-1,3,8-triazaspiro[4.5]dec-2-en-8-yl]-8-oxooctanoyl]-1,8-diazaspiro[4.5]dec-1-en-2-yl]pyrazine-2-carboxamide;3,5-diamino-6-chloro-N-[8-[4-[(2E)-2-[2-(3,5-diamino-6-chloropyrazin-2-yl)-2-oxoethylidene]-1,3,8-triazaspiro[4.5]decane-8-carbonyl]benzoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide;3,5-diamino-6-chloro-N-[8-(1H-indene-4-carbonyl)-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide;3,5-diamino-6-chloro-N-[8-(1H-indene-5-carbonyl)-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide;3,5-diamino-6-chloro-N-[8-[2-(4-phenylmethoxyphenyl)acetyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide;3,5-diamino-6-chloro-N-[8-[3-(4-phenylmethoxyphenyl)propanoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide |
|---|---|
| PubChem CID | 157468921 |
| Molecular Formula | C165H188Cl8N62O18 |
| Molecular Weight | 3611.36 g/mol |
| Exact Mass | 3605.32 |
| IUPAC Name | 3,5-diamino-6-chloro-N-[8-[8-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-1,3,8-triazaspiro[4.5]dec-2-en-8-yl]-8-oxooctanoyl]-1,8-diazaspiro[4.5]dec-1-en-2-yl]pyrazine-2-carboxamide;3,5-diamino-6-chloro-N-[8-[4-[(2E)-2-[2-(3,5-diamino-6-chloropyrazin-2-yl)-2-oxoethylidene]-1,3,8-triazaspiro[4.5]decane-8-carbonyl]benzoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide;3,5-diamino-6-chloro-N-[8-(1H-indene-4-carbonyl)-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide;3,5-diamino-6-chloro-N-[8-(1H-indene-5-carbonyl)-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide;3,5-diamino-6-chloro-N-[8-[2-(4-phenylmethoxyphenyl)acetyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide;3,5-diamino-6-chloro-N-[8-[3-(4-phenylmethoxyphenyl)propanoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide |
| SMILES | Nc1nc(N)c(C(=O)/C=C2\NCC3(CCN(C(=O)c4ccc(C(=O)N5CCC6(CC5)CN=C(NC(=O)c5nc(Cl)c(N)nc5N)N6)cc4)CC3)N2)nc1Cl.Nc1nc(N)c(C(=O)NC2=NC3(CC2)CCN(C(=O)CCCCCCC(=O)N2CCC4(CC2)CN=C(NC(=O)c2nc(Cl)c(N)nc2N)N4)CC3)nc1Cl.Nc1nc(N)c(C(=O)NC2=NCC3(CCN(C(=O)CCc4ccc(OCc5ccccc5)cc4)CC3)N2)nc1Cl.Nc1nc(N)c(C(=O)NC2=NCC3(CCN(C(=O)Cc4ccc(OCc5ccccc5)cc4)CC3)N2)nc1Cl.Nc1nc(N)c(C(=O)NC2=NCC3(CCN(C(=O)c4ccc5c(c4)C=CC5)CC3)N2)nc1Cl.Nc1nc(N)c(C(=O)NC2=NCC3(CCN(C(=O)c4cccc5c4C=CC5)CC3)N2)nc1Cl |
| InChI | InChI=1S/C33H37Cl2N15O4.C33H45Cl2N15O4.C28H31ClN8O3.C27H29ClN8O3.2C22H23ClN8O2/c34-22-26(38)44-24(36)20(42-22)18(51)13-19-40-14-32(47-19)5-9-49(10-6-32)29(53)16-1-3-17(4-2-16)30(54)50-11-7-33(8-12-50)15-41-31(48-33)46-28(52)21-25(37)45-27(39)23(35)43-21;34-23-27(38)44-25(36)21(42-23)29(53)41-18-7-8-32(47-18)9-13-49(14-10-32)19(51)5-3-1-2-4-6-20(52)50-15-11-33(12-16-50)17-40-31(48-33)46-30(54)22-26(37)45-28(39)24(35)43-22;29-23-25(31)34-24(30)22(33-23)26(39)35-27-32-17-28(36-27)12-14-37(15-13-28)21(38)11-8-18-6-9-20(10-7-18)40-16-19-4-2-1-3-5-19;28-22-24(30)33-23(29)21(32-22)25(38)34-26-31-16-27(35-26)10-12-36(13-11-27)20(37)14-17-6-8-19(9-7-17)39-15-18-4-2-1-3-5-18;23-16-18(25)28-17(24)15(27-16)19(32)29-21-26-11-22(30-21)7-9-31(10-8-22)20(33)14-6-2-4-12-3-1-5-13(12)14;23-16-18(25)28-17(24)15(27-16)19(32)29-21-26-11-22(30-21)6-8-31(9-7-22)20(33)14-5-4-12-2-1-3-13(12)10-14/h1-4,13,40,47H,5-12,14-15H2,(H4,36,38,44)(H4,37,39,45)(H2,41,46,48,52);1-17H2,(H4,36,38,44)(H4,37,39,45)(H,41,47,53)(H2,40,46,48,54);1-7,9-10H,8,11-17H2,(H4,30,31,34)(H2,32,35,36,39);1-9H,10-16H2,(H4,29,30,33)(H2,31,34,35,38);1-2,4-6H,3,7-11H2,(H4,24,25,28)(H2,26,29,30,32);1,3-5,10H,2,6-9,11H2,(H4,24,25,28)(H2,26,29,30,32)/b19-13+;;;;; |
| InChIKey | BUUJLPYFPICOLG-OFPRTTQDSA-N |
| XLogP | 8.61 |
| TPSA | 1207.03 Ų |
| H-Bond Donors | 31 |
| H-Bond Acceptors | 65 |
| Rotatable Bonds | 31 |
| Heavy Atoms | 253 |
| Complexity | — |
Lipinski Rule of Five
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3611.36 |
| LogP ≤ 5 | 8.61 |
| H-Bond Donors ≤ 5 | 31 |
| H-Bond Acceptors ≤ 10 | 65 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
|---|
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Sources
- PubChem CID 157468921 — identifiers, structure, computed properties (public domain)
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