A1JHK
Summary
| Name: | ~{N}-[(2~{S})-3-(1~{H}-indol-3-yl)-1-[[(2~{S})-3-(1~{H}-indol-3-yl)-1-[[(2~{S},3~{R},4~{S})-4-methyl-3,5-bis(oxidanyl)-1-phenyl-pentan-2-yl]amino]-1-oxidanylidene-propan-2-yl]amino]-1-oxidanylidene-propan-2-yl]hexanamide |
| Formula: | C40 H49 N5 O5 |
| Formal charge: | 0 |
| Formula weight: | 679.848 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | ~{N}-[(2~{S})-3-(1~{H}-indol-3-yl)-1-[[(2~{S})-3-(1~{H}-indol-3-yl)-1-[[(2~{S},3~{R},4~{S})-4-methyl-3,5-bis(oxidanyl)-1-phenyl-pentan-2-yl]amino]-1-oxidanylidene-propan-2-yl]amino]-1-oxidanylidene-propan-2-yl]hexanamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C40H49N5O5/c1-3-4-6-19-37(47)43-35(21-28-23-41-32-17-11-9-15-30(28)32)39(49)45-36(22-29-24-42-33-18-12-10-16-31(29)33)40(50)44-34(38(48)26(2)25-46)20-27-13-7-5-8-14-27/h5,7-18,23-24,26,34-36,38,41-42,46,48H,3-4,6,19-22,25H2,1-2H3,(H,43,47)(H,44,50)(H,45,49)/t26-,34-,35-,36-,38+/m0/s1 |
| InChIKey | InChI | 1.06 | WVKDMQWKNVYGDA-DHIBBKLRSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCCCCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)N[C@@H](Cc5ccccc5)[C@H](O)[C@@H](C)CO |
| SMILES | CACTVS | 3.385 | CCCCCC(=O)N[CH](Cc1c[nH]c2ccccc12)C(=O)N[CH](Cc3c[nH]c4ccccc34)C(=O)N[CH](Cc5ccccc5)[CH](O)[CH](C)CO |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CCCCCC(=O)N[C@@H](Cc1c[nH]c2c1cccc2)C(=O)N[C@@H](Cc3c[nH]c4c3cccc4)C(=O)N[C@@H](Cc5ccccc5)[C@@H]([C@@H](C)CO)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | CCCCCC(=O)NC(Cc1c[nH]c2c1cccc2)C(=O)NC(Cc3c[nH]c4c3cccc4)C(=O)NC(Cc5ccccc5)C(C(C)CO)O |
