7MM
Summary
| Name: | methyl [(1S,2R)-2-{(1S)-2-(azetidin-1-yl)-1-(3-fluorophenyl)-1-[1-({1-[4-({1-[4-(piperidin-1-yl)butanoyl]azetidin-3-yl}sulfonyl)phenyl]azetidin-3-yl}methyl)piperidin-4-yl]ethyl}cyclopentyl]carbamate |
| Formula: | C45 H65 F N6 O5 S |
| Formal charge: | 0 |
| Formula weight: | 821.098 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | methyl [(1S,2R)-2-{(1S)-2-(azetidin-1-yl)-1-(3-fluorophenyl)-1-[1-({1-[4-({1-[4-(piperidin-1-yl)butanoyl]azetidin-3-yl}sulfonyl)phenyl]azetidin-3-yl}methyl)piperidin-4-yl]ethyl}cyclopentyl]carbamate |
| OpenEye OEToolkits | 2.0.6 | methyl ~{N}-[(1~{S},2~{R})-2-[(1~{S})-2-(azetidin-1-yl)-1-(3-fluorophenyl)-1-[1-[[1-[4-[1-(4-piperidin-1-ylbutanoyl)azetidin-3-yl]sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]ethyl]cyclopentyl]carbamate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | C8C(C(c1cccc(c1)F)(CN2CCC2)C3CCN(CC3)CC4CN(C4)c5ccc(cc5)S(C6CN(C6)C(CCCN7CCCCC7)=O)(=O)=O)C(CC8)NC(=O)OC |
| InChI | InChI | 1.03 | InChI=1S/C45H65FN6O5S/c1-57-44(54)47-42-12-6-11-41(42)45(33-50-23-8-24-50,36-9-5-10-37(46)27-36)35-18-25-49(26-19-35)28-34-29-51(30-34)38-14-16-39(17-15-38)58(55,56)40-31-52(32-40)43(53)13-7-22-48-20-3-2-4-21-48/h5,9-10,14-17,27,34-35,40-42H,2-4,6-8,11-13,18-26,28-33H2,1H3,(H,47,54)/t41-,42-,45-/m0/s1 |
| InChIKey | InChI | 1.03 | GTVICCKPEJAQFU-WRQZLFHVSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | COC(=O)N[C@H]1CCC[C@@H]1[C@@](CN2CCC2)(C3CCN(CC3)CC4CN(C4)c5ccc(cc5)[S](=O)(=O)C6CN(C6)C(=O)CCCN7CCCCC7)c8cccc(F)c8 |
| SMILES | CACTVS | 3.385 | COC(=O)N[CH]1CCC[CH]1[C](CN2CCC2)(C3CCN(CC3)CC4CN(C4)c5ccc(cc5)[S](=O)(=O)C6CN(C6)C(=O)CCCN7CCCCC7)c8cccc(F)c8 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | COC(=O)N[C@H]1CCC[C@@H]1[C@](CN2CCC2)(c3cccc(c3)F)C4CCN(CC4)CC5CN(C5)c6ccc(cc6)S(=O)(=O)C7CN(C7)C(=O)CCCN8CCCCC8 |
| SMILES | OpenEye OEToolkits | 2.0.6 | COC(=O)NC1CCCC1C(CN2CCC2)(c3cccc(c3)F)C4CCN(CC4)CC5CN(C5)c6ccc(cc6)S(=O)(=O)C7CN(C7)C(=O)CCCN8CCCCC8 |
