UMM
Summary
| Name: | tert-butyl [(2S)-1-{[(3S,17S)-2,16-dioxo-10,15-dioxa-1,21-diazatricyclo[15.3.1.1~5,9~]docosa-5(22),6,8-trien-3-yl]amino}-3-methyl-1-oxobutan-2-yl]carbamate |
| Formula: | C28 H42 N4 O7 |
| Formal charge: | 0 |
| Formula weight: | 546.656 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | tert-butyl [(2S)-1-{[(3S,17S)-2,16-dioxo-10,15-dioxa-1,21-diazatricyclo[15.3.1.1~5,9~]docosa-5(22),6,8-trien-3-yl]amino}-3-methyl-1-oxobutan-2-yl]carbamate |
| OpenEye OEToolkits | 2.0.7 | ~{tert}-butyl ~{N}-[(2~{S})-1-[[(3~{S},17~{S})-2,16-bis(oxidanylidene)-10,15-dioxa-1,21-diazatricyclo[15.3.1.1^{5,9}]docosa-5,7,9(22)-trien-3-yl]amino]-3-methyl-1-oxidanylidene-butan-2-yl]carbamate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | CC(C)(OC(NC(C(=O)NC3Cc1cccc(c1)OCCCCOC(=O)C2CCCN(N2)C3=O)C(C)C)=O)C |
| InChI | InChI | 1.03 | InChI=1S/C28H42N4O7/c1-18(2)23(30-27(36)39-28(3,4)5)24(33)29-22-17-19-10-8-11-20(16-19)37-14-6-7-15-38-26(35)21-12-9-13-32(31-21)25(22)34/h8,10-11,16,18,21-23,31H,6-7,9,12-15,17H2,1-5H3,(H,29,33)(H,30,36)/t21-,22-,23-/m0/s1 |
| InChIKey | InChI | 1.03 | BZQRBTRFLXZFDJ-VABKMULXSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@H]1Cc2cccc(OCCCCOC(=O)[C@@H]3CCC[N@@](N3)C1=O)c2 |
| SMILES | CACTVS | 3.385 | CC(C)[CH](NC(=O)OC(C)(C)C)C(=O)N[CH]1Cc2cccc(OCCCCOC(=O)[CH]3CCC[N](N3)C1=O)c2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC(C)[C@@H](C(=O)N[C@H]1Cc2cccc(c2)OCCCCOC(=O)[C@@H]3CCCN(C1=O)N3)NC(=O)OC(C)(C)C |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(C)C(C(=O)NC1Cc2cccc(c2)OCCCCOC(=O)C3CCCN(C1=O)N3)NC(=O)OC(C)(C)C |
