CJV
Summary
| Name: | methyl {(1S,2R)-2-[(S)-cyano[1-({1-[4-({1-[4-(dimethylamino)butanoyl]azetidin-3-yl}sulfonyl)phenyl]azetidin-3-yl}methyl)piperidin-4-yl](3-fluorophenyl)methyl]cyclopentyl}carbamate |
| Formula: | C39 H53 F N6 O5 S |
| Formal charge: | 0 |
| Formula weight: | 736.939 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | methyl {(1S,2R)-2-[(S)-cyano[1-({1-[4-({1-[4-(dimethylamino)butanoyl]azetidin-3-yl}sulfonyl)phenyl]azetidin-3-yl}methyl)piperidin-4-yl](3-fluorophenyl)methyl]cyclopentyl}carbamate |
| OpenEye OEToolkits | 2.0.6 | methyl ~{N}-[(1~{S},2~{R})-2-[(~{S})-cyano-[1-[[1-[4-[1-[4-(dimethylamino)butanoyl]azetidin-3-yl]sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]-(3-fluorophenyl)methyl]cyclopentyl]carbamate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(NC1CCCC1C(C2CCN(CC2)CC3CN(C3)c4ccc(cc4)S(=O)(C5CN(C5)C(CCCN(C)C)=O)=O)(C#N)c6cc(F)ccc6)OC |
| InChI | InChI | 1.03 | InChI=1S/C39H53FN6O5S/c1-43(2)18-6-11-37(47)46-25-34(26-46)52(49,50)33-14-12-32(13-15-33)45-23-28(24-45)22-44-19-16-29(17-20-44)39(27-41,30-7-4-8-31(40)21-30)35-9-5-10-36(35)42-38(48)51-3/h4,7-8,12-15,21,28-29,34-36H,5-6,9-11,16-20,22-26H2,1-3H3,(H,42,48)/t35-,36-,39-/m0/s1 |
| InChIKey | InChI | 1.03 | MXWGXHMLNFPJRF-YFTHYISFSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | COC(=O)N[C@H]1CCC[C@@H]1[C@@](C#N)(C2CCN(CC2)CC3CN(C3)c4ccc(cc4)[S](=O)(=O)C5CN(C5)C(=O)CCCN(C)C)c6cccc(F)c6 |
| SMILES | CACTVS | 3.385 | COC(=O)N[CH]1CCC[CH]1[C](C#N)(C2CCN(CC2)CC3CN(C3)c4ccc(cc4)[S](=O)(=O)C5CN(C5)C(=O)CCCN(C)C)c6cccc(F)c6 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | CN(C)CCCC(=O)N1CC(C1)S(=O)(=O)c2ccc(cc2)N3CC(C3)CN4CCC(CC4)[C@@](C#N)(c5cccc(c5)F)[C@H]6CCC[C@@H]6NC(=O)OC |
| SMILES | OpenEye OEToolkits | 2.0.6 | CN(C)CCCC(=O)N1CC(C1)S(=O)(=O)c2ccc(cc2)N3CC(C3)CN4CCC(CC4)C(C#N)(c5cccc(c5)F)C6CCCC6NC(=O)OC |
