PRD_002487
Summary
| Name: | N,N-dimethyl-L-valyl-L-leucyl-N-[(3S)-6-{(2S)-2-[(1H-indol-3-yl)methyl]-3-methoxy-5-oxo-2,5-dihydro-1H-pyrrol-1-yl}-6-oxo-1-phenylhexan-3-yl]-L-leucinamide |
| Formula: | C45 H64 N6 O6 |
| Formal charge: | 0 |
| Fomular weight: | 785.026 |
| Component type: | non-polymer |
| Polymer sequences: | O7G, LEU, LEU, 83V, 84N |
| Non-polymer components: | |
| Represented as: | single molecule |
| Program | Version | Name |
| ACDLabs | 12.01 | N,N-dimethyl-L-valyl-L-leucyl-N-[(3S)-6-{(2S)-2-[(1H-indol-3-yl)methyl]-3-methoxy-5-oxo-2,5-dihydro-1H-pyrrol-1-yl}-6-oxo-1-phenylhexan-3-yl]-L-leucinamide |
| OpenEye OEToolkits | 2.0.7 | (2~{S})-2-[[(2~{S})-2-[[(2~{S})-2-(dimethylamino)-3-methyl-butanoyl]amino]-4-methyl-pentanoyl]amino]-~{N}-[(3~{S})-6-[(2~{S})-2-(1~{H}-indol-3-ylmethyl)-3-methoxy-5-oxidanylidene-2~{H}-pyrrol-1-yl]-6-oxidanylidene-1-phenyl-hexan-3-yl]-4-methyl-pentanamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(CCC(CCc1ccccc1)NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)C(C(C)C)N(C)C)N1C(=O)C=C(OC)C1Cc1c[NH]c2ccccc12 |
| InChI | InChI | 1.03 | InChI=1S/C45H64N6O6/c1-28(2)23-36(48-44(55)37(24-29(3)4)49-45(56)42(30(5)6)50(7)8)43(54)47-33(20-19-31-15-11-10-12-16-31)21-22-40(52)51-38(39(57-9)26-41(51)53)25-32-27-46-35-18-14-13-17-34(32)35/h10-18,26-30,33,36-38,42,46H,19-25H2,1-9H3,(H,47,54)(H,48,55)(H,49,56)/t33-,36-,37-,38-,42-/m0/s1 |
| InChIKey | InChI | 1.03 | YMHSWXIOFQGBAE-SDOACRIHSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | COC1=CC(=O)N([C@H]1Cc2c[nH]c3ccccc23)C(=O)CC[C@H](CCc4ccccc4)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)N(C)C |
| SMILES | CACTVS | 3.385 | COC1=CC(=O)N([CH]1Cc2c[nH]c3ccccc23)C(=O)CC[CH](CCc4ccccc4)NC(=O)[CH](CC(C)C)NC(=O)[CH](CC(C)C)NC(=O)[CH](C(C)C)N(C)C |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC(C)C[C@@H](C(=O)N[C@@H](CCc1ccccc1)CCC(=O)N2[C@H](C(=CC2=O)OC)Cc3c[nH]c4c3cccc4)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)N(C)C |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(C)CC(C(=O)NC(CCc1ccccc1)CCC(=O)N2C(C(=CC2=O)OC)Cc3c[nH]c4c3cccc4)NC(=O)C(CC(C)C)NC(=O)C(C(C)C)N(C)C |
