PRD_002133
Summary
| Name: | (17S,20S,23S,29S)-20-benzyl-29-{[(2S)-2-(methylamino)propanoyl]amino}-19,22,28-trioxo-2,11-dioxa-5,6,7,18,21,27-hexaazapentacyclo[29.2.2.2~12,15~.1~4,7~.0~23,27~]octatriaconta-1(33),4(38),5,12,14,31,34,36-octaene-17-carboxylic acid (non-preferred name) |
| Formula: | C42 H50 N8 O8 |
| Fomular weight: | 794.895 |
| Component type: | peptide-like |
| Polymer sequences: | MAA, PHE, PRO, PHE, PHE, 3V7 |
| Non-polymer components: | |
| BIRD class: | Antagonist |
| Represented as: | polymer |
| Program | Version | Name |
| ACDLabs | 12.01 | (17S,20S,23S,29S)-20-benzyl-29-{[(2S)-2-(methylamino)propanoyl]amino}-19,22,28-trioxo-2,11-dioxa-5,6,7,18,21,27-hexaazapentacyclo[29.2.2.2~12,15~.1~4,7~.0~23,27~]octatriaconta-1(33),4(38),5,12,14,31,34,36-octaene-17-carboxylic acid (non-preferred name) |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(O)C3NC(=O)C(NC(=O)C5N(C(=O)C(NC(=O)C(NC)C)Cc4ccc(OCc1nnn(c1)CCCOc2ccc(cc2)C3)cc4)CCC5)Cc6ccccc6 |
| InChI | InChI | 1.06 | InChI=1S/C42H50N8O8/c1-27(43-2)38(51)45-35-23-29-13-17-33(18-14-29)58-26-31-25-49(48-47-31)19-7-21-57-32-15-11-30(12-16-32)24-36(42(55)56)46-39(52)34(22-28-8-4-3-5-9-28)44-40(53)37-10-6-20-50(37)41(35)54/h3-5,8-9,11-18,25,27,34-37,43H,6-7,10,19-24,26H2,1-2H3,(H,44,53)(H,45,51)(H,46,52)(H,55,56)/t27-,34-,35-,36-,37-/m0/s1 |
| InChIKey | InChI | 1.06 | XITPCGBUBFPITJ-WMENYLNASA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CN[C@@H](C)C(=O)N[C@H]1Cc2ccc(OCc3cn(CCCOc4ccc(C[C@H](NC(=O)[C@H](Cc5ccccc5)NC(=O)[C@@H]6CCCN6C1=O)C(O)=O)cc4)nn3)cc2 |
| SMILES | CACTVS | 3.385 | CN[CH](C)C(=O)N[CH]1Cc2ccc(OCc3cn(CCCOc4ccc(C[CH](NC(=O)[CH](Cc5ccccc5)NC(=O)[CH]6CCCN6C1=O)C(O)=O)cc4)nn3)cc2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C[C@@H](C(=O)N[C@H]1Cc2ccc(cc2)OCc3cn(nn3)CCCOc4ccc(cc4)C[C@H](NC(=O)[C@@H](NC(=O)[C@@H]5CCCN5C1=O)Cc6ccccc6)C(=O)O)NC |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(C(=O)NC1Cc2ccc(cc2)OCc3cn(nn3)CCCOc4ccc(cc4)CC(NC(=O)C(NC(=O)C5CCCN5C1=O)Cc6ccccc6)C(=O)O)NC |
