9BN
(2~{S},4~{R})-1-[(2~{S})-2-[(1-ethanoylcyclopropyl)carbonylamino]-3,3-dimethyl-butanoyl]-~{N}-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-oxidanyl-pyrrolidine-2-carboxamide
| Created: | 2017-05-05 |
| Last modified: | 2017-09-20 |
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Chemical Details | |
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| Formal Charge | 0 |
| Atom Count | 74 |
| Chiral Atom Count | 3 |
| Bond Count | 77 |
| Aromatic Bond Count | 11 |
Chemical Component Summary | |
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| Name | (2~{S},4~{R})-1-[(2~{S})-2-[(1-ethanoylcyclopropyl)carbonylamino]-3,3-dimethyl-butanoyl]-~{N}-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-oxidanyl-pyrrolidine-2-carboxamide |
| Systematic Name (OpenEye OEToolkits) | (2~{S},4~{R})-1-[(2~{S})-2-[(1-ethanoylcyclopropyl)carbonylamino]-3,3-dimethyl-butanoyl]-~{N}-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-oxidanyl-pyrrolidine-2-carboxamide |
| Formula | C28 H36 N4 O5 S |
| Molecular Weight | 540.674 |
| Type | NON-POLYMER |
Chemical Descriptors | |||
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| Type | Program | Version | Descriptor |
| SMILES | CACTVS | 3.385 | CC(=O)C1(CC1)C(=O)N[CH](C(=O)N2C[CH](O)C[CH]2C(=O)NCc3ccc(cc3)c4scnc4C)C(C)(C)C |
| SMILES | OpenEye OEToolkits | 2.0.6 | Cc1c(scn1)c2ccc(cc2)CNC(=O)C3CC(CN3C(=O)C(C(C)(C)C)NC(=O)C4(CC4)C(=O)C)O |
| Canonical SMILES | CACTVS | 3.385 | CC(=O)C1(CC1)C(=O)N[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)NCc3ccc(cc3)c4scnc4C)C(C)(C)C |
| Canonical SMILES | OpenEye OEToolkits | 2.0.6 | Cc1c(scn1)c2ccc(cc2)CNC(=O)[C@@H]3C[C@H](CN3C(=O)[C@H](C(C)(C)C)NC(=O)C4(CC4)C(=O)C)O |
| InChI | InChI | 1.03 | InChI=1S/C28H36N4O5S/c1-16-22(38-15-30-16)19-8-6-18(7-9-19)13-29-24(35)21-12-20(34)14-32(21)25(36)23(27(3,4)5)31-26(37)28(10-11-28)17(2)33/h6-9,15,20-21,23,34H,10-14H2,1-5H3,(H,29,35)(H,31,37)/t20-,21+,23-/m1/s1 |
| InChIKey | InChI | 1.03 | JNBFSDQPUBSKFV-FUPPJEDESA-N |
Related Resource References
| Resource Name | Reference |
|---|---|
| PubChem | 129900324 |
| ChEMBL | CHEMBL4228950 |
