L3J
Summary
| Name: | (E)-N-(2-methylpropylidene)-N~2~-{[(4S)-17-[(methylsulfonyl)(propyl)amino]-2-oxo-3-azatricyclo[13.3.1.1~6,10~]icosa-1(19),6(20),7,9,15,17-hexaen-4-yl]methyl}-D-threoninamide |
| Formula: | C32 H46 N4 O5 S |
| Formal charge: | 0 |
| Formula weight: | 598.796 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (E)-N-(2-methylpropylidene)-N~2~-{[(4S)-17-[(methylsulfonyl)(propyl)amino]-2-oxo-3-azatricyclo[13.3.1.1~6,10~]icosa-1(19),6(20),7,9,15,17-hexaen-4-yl]methyl}-D-threoninamide |
| OpenEye OEToolkits | 2.0.7 | (~{N}~{E},2~{R},3~{S})-~{N}-(2-methylpropylidene)-2-[[(4~{S})-17-[methylsulfonyl(propyl)amino]-2-oxidanylidene-3-azatricyclo[13.3.1.1^{6,10}]icosa-1(18),6,8,10(20),15(19),16-hexaen-4-yl]methylamino]-3-oxidanyl-butanamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | C(\C=N\C(C(NCC2NC(=O)c1cc(cc(N(CCC)S(C)(=O)=O)c1)CCCCc3cccc(C2)c3)C(C)O)=O)(C)C |
| InChI | InChI | 1.03 | InChI=1S/C32H46N4O5S/c1-6-14-36(42(5,40)41)29-18-26-11-8-7-10-24-12-9-13-25(15-24)17-28(35-31(38)27(16-26)19-29)21-33-30(23(4)37)32(39)34-20-22(2)3/h9,12-13,15-16,18-20,22-23,28,30,33,37H,6-8,10-11,14,17,21H2,1-5H3,(H,35,38)/b34-20+/t23-,28-,30+/m0/s1 |
| InChIKey | InChI | 1.03 | DQMUZJCEBNKYBU-PQJSMVLXSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCCN(c1cc2CCCCc3cccc(C[C@@H](CN[C@H]([C@H](C)O)C(=O)N=CC(C)C)NC(=O)c(c2)c1)c3)[S](C)(=O)=O |
| SMILES | CACTVS | 3.385 | CCCN(c1cc2CCCCc3cccc(C[CH](CN[CH]([CH](C)O)C(=O)N=CC(C)C)NC(=O)c(c2)c1)c3)[S](C)(=O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CCCN(c1cc2cc(c1)C(=O)N[C@@H](Cc3cccc(c3)CCCC2)CN[C@H]([C@H](C)O)C(=O)/N=C/C(C)C)S(=O)(=O)C |
| SMILES | OpenEye OEToolkits | 2.0.7 | CCCN(c1cc2cc(c1)C(=O)NC(Cc3cccc(c3)CCCC2)CNC(C(C)O)C(=O)N=CC(C)C)S(=O)(=O)C |
