A1CYT
Summary
| Name: | 1-cyano-N-[(2S)-1-{[(1M,8S,10S,14S,21M)-22-ethyl-4-hydroxy-21-{2-[(1S)-1-methoxyethyl]pyridin-3-yl}-18,18-dimethyl-9,15-dioxo-16-oxa-10,22,28-triazapentacyclo[18.5.2.1~2,6~.1~10,14~.0~23,27~]nonacosa-1(25),2(29),3,5,20,23,26-heptaen-8-yl]amino}-3-methyl-1-oxobutan-2-yl]-N-methylcyclopropane-1-carboxamide |
| Formula: | C48 H59 N7 O7 |
| Formal charge: | 0 |
| Formula weight: | 846.025 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | 1-cyano-N-[(2S)-1-{[(1M,8S,10S,14S,21M)-22-ethyl-4-hydroxy-21-{2-[(1S)-1-methoxyethyl]pyridin-3-yl}-18,18-dimethyl-9,15-dioxo-16-oxa-10,22,28-triazapentacyclo[18.5.2.1~2,6~.1~10,14~.0~23,27~]nonacosa-1(25),2(29),3,5,20,23,26-heptaen-8-yl]amino}-3-methyl-1-oxobutan-2-yl]-N-methylcyclopropane-1-carboxamide (non-preferred name) |
| OpenEye OEToolkits | 3.1.0.0 | 1-cyano-~{N}-[(2~{S})-1-[[(8~{S},14~{S})-22-ethyl-21-[2-[(1~{S})-1-methoxyethyl]pyridin-3-yl]-18,18-dimethyl-4-oxidanyl-9,15-bis(oxidanylidene)-16-oxa-10,22,28-triazapentacyclo[18.5.2.1^{2,6}.1^{10,14}.0^{23,27}]nonacosa-1(26),2(29),3,5,20,23(27),24-heptaen-8-yl]amino]-3-methyl-1-oxidanylidene-butan-2-yl]-~{N}-methyl-cyclopropane-1-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | N#CC1(CC1)C(=O)N(C)C(C(C)C)C(=O)NC1Cc2cc(cc(O)c2)c2ccc3c(c2)c(CC(C)(C)COC(=O)C2CCCN(N2)C1=O)c(n3CC)c1cccnc1C(C)OC |
| InChI | InChI | 1.06 | InChI=1S/C48H59N7O7/c1-9-54-39-15-14-31-24-35(39)36(42(54)34-12-10-18-50-40(34)29(4)61-8)25-47(5,6)27-62-45(59)37-13-11-19-55(52-37)44(58)38(22-30-20-32(31)23-33(56)21-30)51-43(57)41(28(2)3)53(7)46(60)48(26-49)16-17-48/h10,12,14-15,18,20-21,23-24,28-29,37-38,41,52,56H,9,11,13,16-17,19,22,25,27H2,1-8H3,(H,51,57)/t29-,37-,38-,41-/m0/s1 |
| InChIKey | InChI | 1.06 | MDWCOXYFTHVBNH-BQKNCNSVSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCn1c2ccc3cc2c(CC(C)(C)COC(=O)[C@@H]4CCC[N@](N4)C(=O)[C@H](Cc5cc(O)cc3c5)NC(=O)[C@H](C(C)C)N(C)C(=O)C6(CC6)C#N)c1c7cccnc7[C@H](C)OC |
| SMILES | CACTVS | 3.385 | CCn1c2ccc3cc2c(CC(C)(C)COC(=O)[CH]4CCC[N](N4)C(=O)[CH](Cc5cc(O)cc3c5)NC(=O)[CH](C(C)C)N(C)C(=O)C6(CC6)C#N)c1c7cccnc7[CH](C)OC |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | CCn1c2ccc-3cc2c(c1c4cccnc4[C@H](C)OC)CC(COC(=O)[C@@H]5CCCN(N5)C(=O)[C@H](Cc6cc3cc(c6)O)NC(=O)[C@H](C(C)C)N(C)C(=O)C7(CC7)C#N)(C)C |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | CCn1c2ccc-3cc2c(c1c4cccnc4C(C)OC)CC(COC(=O)C5CCCN(N5)C(=O)C(Cc6cc3cc(c6)O)NC(=O)C(C(C)C)N(C)C(=O)C7(CC7)C#N)(C)C |
