GKJ
Summary
| Name: | pentyl [(2R,6S,12Z,13aS,14aR,16aS)-2-[(7-methoxy-3-methylquinoxalin-2-yl)oxy]-14a-{[(1-methylcyclopropyl)sulfonyl]carbamoyl}-5, 16-dioxo-1,2,3,5,6,7,8,9,10,11,13a,14,14a,15,16,16a-hexadecahydrocyclopropa[e]pyrrolo[1,2-a][1,4]diazacyclopentadecin-6- yl]carbamate |
| Synonyms: | P4-2 (JZ01-19) |
| Formula: | C38 H52 N6 O9 S |
| Formal charge: | 0 |
| Formula weight: | 768.919 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | pentyl [(2R,6S,12Z,13aS,14aR,16aS)-2-[(7-methoxy-3-methylquinoxalin-2-yl)oxy]-14a-{[(1-methylcyclopropyl)sulfonyl]carbamoyl}-5,16-dioxo-1,2,3,5,6,7,8,9,10,11,13a,14,14a,15,16,16a-hexadecahydrocyclopropa[e]pyrrolo[1,2-a][1,4]diazacyclopentadecin-6-yl]carbamate |
| OpenEye OEToolkits | 2.0.6 | pentyl ~{N}-[(1~{S},4~{R},6~{S},7~{Z},14~{S},18~{R})-18-(7-methoxy-3-methyl-quinoxalin-2-yl)oxy-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-bis(oxidanylidene)-3,16-diazatricyclo[14.3.0.0^{4,6}]nonadec-7-en-14-yl]carbamate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | c2(c(C)nc1c(cc(cc1)OC)n2)OC4CC5C(NC6(C(NS(C3(CC3)C)(=O)=O)=O)C(C=CCCCCCC(C(N5C4)=O)NC(=O)OCCCCC)C6)=O |
| InChI | InChI | 1.03 | InChI=1S/C38H52N6O9S/c1-5-6-12-19-52-36(48)41-29-14-11-9-7-8-10-13-25-22-38(25,35(47)43-54(49,50)37(3)17-18-37)42-32(45)31-21-27(23-44(31)34(29)46)53-33-24(2)39-28-16-15-26(51-4)20-30(28)40-33/h10,13,15-16,20,25,27,29,31H,5-9,11-12,14,17-19,21-23H2,1-4H3,(H,41,48)(H,42,45)(H,43,47)/b13-10-/t25-,27-,29+,31+,38-/m1/s1 |
| InChIKey | InChI | 1.03 | XMVGSOUFSMLCKC-OJHKTYPMSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCCCCOC(=O)N[C@H]1CCCCC\C=C/[C@@H]2C[C@]2(NC(=O)[C@@H]3C[C@H](CN3C1=O)Oc4nc5cc(OC)ccc5nc4C)C(=O)N[S](=O)(=O)C6(C)CC6 |
| SMILES | CACTVS | 3.385 | CCCCCOC(=O)N[CH]1CCCCCC=C[CH]2C[C]2(NC(=O)[CH]3C[CH](CN3C1=O)Oc4nc5cc(OC)ccc5nc4C)C(=O)N[S](=O)(=O)C6(C)CC6 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | CCCCCOC(=O)N[C@H]1CCCCC/C=C\[C@@H]2C[C@]2(NC(=O)[C@@H]3C[C@H](CN3C1=O)Oc4c(nc5ccc(cc5n4)OC)C)C(=O)NS(=O)(=O)C6(CC6)C |
| SMILES | OpenEye OEToolkits | 2.0.6 | CCCCCOC(=O)NC1CCCCCC=CC2CC2(NC(=O)C3CC(CN3C1=O)Oc4c(nc5ccc(cc5n4)OC)C)C(=O)NS(=O)(=O)C6(CC6)C |
