A1IMU
Summary
| Name: | (2R,3S)-3-[[(2S)-3-cyclopropyl-2-[2-oxidanylidene-3-(phenylcarbamoylamino)pyridin-1-yl]propanoyl]amino]-N-methyl-2-oxidanyl-4-[(3S)-2-oxidanylidenepyrrolidin-3-yl]butanamide |
| Formula: | C27 H34 N6 O6 |
| Formal charge: | 0 |
| Formula weight: | 538.595 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | (2~{R},3~{S})-3-[[(2~{S})-3-cyclopropyl-2-[2-oxidanylidene-3-(phenylcarbamoylamino)pyridin-1-yl]propanoyl]amino]-~{N}-methyl-2-oxidanyl-4-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]butanamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C27H34N6O6/c1-28-25(37)22(34)20(15-17-11-12-29-23(17)35)31-24(36)21(14-16-9-10-16)33-13-5-8-19(26(33)38)32-27(39)30-18-6-3-2-4-7-18/h2-8,13,16-17,20-22,34H,9-12,14-15H2,1H3,(H,28,37)(H,29,35)(H,31,36)(H2,30,32,39)/t17-,20+,21?,22+/m1/s1 |
| InChIKey | InChI | 1.06 | KZJFPIFYXVQIAO-UGYVGDFNSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CNC(=O)[C@H](O)[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](CC2CC2)N3C=CC=C(NC(=O)Nc4ccccc4)C3=O |
| SMILES | CACTVS | 3.385 | CNC(=O)[CH](O)[CH](C[CH]1CCNC1=O)NC(=O)[CH](CC2CC2)N3C=CC=C(NC(=O)Nc4ccccc4)C3=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CNC(=O)[C@@H]([C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](CC2CC2)N3C=CC=C(C3=O)NC(=O)Nc4ccccc4)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | CNC(=O)C(C(CC1CCNC1=O)NC(=O)C(CC2CC2)N3C=CC=C(C3=O)NC(=O)Nc4ccccc4)O |
