A1CEC
Summary
| Name: | N-({4-[(2R)-2-amino-2-{4-[(2-{(4Z)-2-methyl-4-[(5S)-5-methylpyrrolidin-2-ylidene]-5-oxo-4,5-dihydro-1H-pyrrol-3-yl}acetamido)acetyl]-1,3-thiazol-2-yl}acetyl]-1,3-thiazol-2-yl}methyl)-2-{(4Z)-2-methyl-4-[(5S)-5-methylpyrrolidin-2-ylidene]-5-oxo-4,5-dihydro-1H-pyrrol-3-yl}acetamide |
| Formula: | C35 H39 N9 O6 S2 |
| Formal charge: | 0 |
| Formula weight: | 745.871 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | N-({4-[(2E)-2-imino-2-{4-[(2-{(4Z)-2-methyl-4-[(5S)-5-methylpyrrolidin-2-ylidene]-5-oxo-4,5-dihydro-1H-pyrrol-3-yl}acetamido)acetyl]-1,3-thiazol-2-yl}acetyl]-1,3-thiazol-2-yl}methyl)-2-{(4Z)-2-methyl-4-[(5S)-5-methylpyrrolidin-2-ylidene]-5-oxo-4,5-dihydro-1H-pyrrol-3-yl}acetamide |
| OpenEye OEToolkits | 3.1.0.0 | ~{N}-[[4-[2-azanylidene-2-[4-[2-[2-[(4~{Z})-2-methyl-4-[(5~{S})-5-methylpyrrolidin-2-ylidene]-5-oxidanylidene-1~{H}-pyrrol-3-yl]ethanoylamino]ethanoyl]-1,3-thiazol-2-yl]ethanoyl]-1,3-thiazol-2-yl]methyl]-2-[(4~{Z})-2-methyl-4-[(5~{S})-5-methylpyrrolidin-2-ylidene]-5-oxidanylidene-1~{H}-pyrrol-3-yl]ethanamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | O=C(NCc1nc(cs1)C(=O)C(=N)c1nc(cs1)C(=O)CNC(=O)CC=1C(=C2/CCC(C)N2)\C(=O)NC=1C)CC=1C(=C2/CCC(C)N2)\C(=O)NC=1C |
| InChI | InChI | 1.06 | InChI=1S/C35H39N9O6S2/c1-15-5-7-21(39-15)29-19(17(3)41-33(29)49)9-26(46)37-11-25(45)23-13-52-35(44-23)31(36)32(48)24-14-51-28(43-24)12-38-27(47)10-20-18(4)42-34(50)30(20)22-8-6-16(2)40-22/h13-16,36,39-40H,5-12H2,1-4H3,(H,37,46)(H,38,47)(H,41,49)(H,42,50)/b29-21-,30-22-,36-31+/t15-,16-/m0/s1 |
| InChIKey | InChI | 1.06 | VHOMKILVRMYTBO-ORFCZNMFSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@H]1CC\C(N1)=C2\C(=O)NC(=C2CC(=O)NCC(=O)c3csc(n3)C(=N)C(=O)c4csc(CNC(=O)CC5=C(C)NC(=O)\C5=C/6CC[C@H](C)N/6)n4)C |
| SMILES | CACTVS | 3.385 | C[CH]1CCC(N1)=C2C(=O)NC(=C2CC(=O)NCC(=O)c3csc(n3)C(=N)C(=O)c4csc(CNC(=O)CC5=C(C)NC(=O)C5=C6CC[CH](C)N6)n4)C |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | [H]/N=C(/c1nc(cs1)C(=O)CNC(=O)CC\2=C(NC(=O)/C2=C\3/CC[C@@H](N3)C)C)\C(=O)c4csc(n4)CNC(=O)CC\5=C(NC(=O)/C5=C\6/CC[C@@H](N6)C)C |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | CC1CCC(=C2C(=C(NC2=O)C)CC(=O)NCc3nc(cs3)C(=O)C(=N)c4nc(cs4)C(=O)CNC(=O)CC5=C(NC(=O)C5=C6CCC(N6)C)C)N1 |
