2Q6
Summary
| Name: | methyl [(2S)-2-[4-({5-[4-({(2S)-2-[(3S)-3-amino-2-oxopiperidin-1-yl]-2-cyclohexylacetyl}amino)phenyl]pentyl}oxy)phenyl]-3-(quinolin-3-yl)propyl]carbamate |
| Formula: | C44 H55 N5 O5 |
| Formal charge: | 0 |
| Formula weight: | 733.938 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | methyl [(2S)-2-[4-({5-[4-({(2S)-2-[(3S)-3-amino-2-oxopiperidin-1-yl]-2-cyclohexylacetyl}amino)phenyl]pentyl}oxy)phenyl]-3-(quinolin-3-yl)propyl]carbamate |
| OpenEye OEToolkits | 1.9.2 | methyl N-[(2S)-2-[4-[5-[4-[[(2S)-2-[(3S)-3-azanyl-2-oxidanylidene-piperidin-1-yl]-2-cyclohexyl-ethanoyl]amino]phenyl]pentoxy]phenyl]-3-quinolin-3-yl-propyl]carbamate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(OC)NCC(c4ccc(OCCCCCc1ccc(cc1)NC(=O)C(N2C(=O)C(N)CCC2)C3CCCCC3)cc4)Cc5cc6ccccc6nc5 |
| InChI | InChI | 1.03 | InChI=1S/C44H55N5O5/c1-53-44(52)47-30-36(28-32-27-35-14-7-8-16-40(35)46-29-32)33-19-23-38(24-20-33)54-26-9-3-4-11-31-17-21-37(22-18-31)48-42(50)41(34-12-5-2-6-13-34)49-25-10-15-39(45)43(49)51/h7-8,14,16-24,27,29,34,36,39,41H,2-6,9-13,15,25-26,28,30,45H2,1H3,(H,47,52)(H,48,50)/t36-,39+,41+/m1/s1 |
| InChIKey | InChI | 1.03 | IGRIVAWLJUPVMM-UDEWTJCRSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | COC(=O)NC[C@@H](Cc1cnc2ccccc2c1)c3ccc(OCCCCCc4ccc(NC(=O)[C@H](C5CCCCC5)N6CCC[C@H](N)C6=O)cc4)cc3 |
| SMILES | CACTVS | 3.385 | COC(=O)NC[CH](Cc1cnc2ccccc2c1)c3ccc(OCCCCCc4ccc(NC(=O)[CH](C5CCCCC5)N6CCC[CH](N)C6=O)cc4)cc3 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | COC(=O)NC[C@@H](Cc1cc2ccccc2nc1)c3ccc(cc3)OCCCCCc4ccc(cc4)NC(=O)[C@H](C5CCCCC5)N6CCC[C@@H](C6=O)N |
| SMILES | OpenEye OEToolkits | 1.9.2 | COC(=O)NCC(Cc1cc2ccccc2nc1)c3ccc(cc3)OCCCCCc4ccc(cc4)NC(=O)C(C5CCCCC5)N6CCCC(C6=O)N |
