A1AG1
Summary
| Name: | (2R)-2-[(5R,6S,8R,9aS)-8-amino-1-oxo-5-(2-phenylethyl)hexahydro-1H-pyrrolo[1,2-a][1,4]diazepin-2(3H)-yl]-N-[(3,4-dichlorophenyl)methyl]-4-methylpentanamide |
| Formula: | C29 H38 Cl2 N4 O2 |
| Formal charge: | 0 |
| Formula weight: | 545.544 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (2R)-2-[(5R,6S,8R,9aS)-8-amino-1-oxo-5-(2-phenylethyl)hexahydro-1H-pyrrolo[1,2-a][1,4]diazepin-2(3H)-yl]-N-[(3,4-dichlorophenyl)methyl]-4-methylpentanamide |
| OpenEye OEToolkits | 2.0.7 | (2~{R})-2-[(5~{R},8~{R},9~{a}~{S})-8-azanyl-1-oxidanylidene-5-(2-phenylethyl)-4,5,7,8,9,9~{a}-hexahydro-3~{H}-pyrrolo[1,2-a][1,4]diazepin-2-yl]-~{N}-[(3,4-dichlorophenyl)methyl]-4-methyl-pentanamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | Clc1ccc(cc1Cl)CNC(=O)C(CC(C)C)N1CCC(CCc2ccccc2)N2CC(N)CC2C1=O |
| InChI | InChI | 1.06 | InChI=1S/C29H38Cl2N4O2/c1-19(2)14-26(28(36)33-17-21-9-11-24(30)25(31)15-21)34-13-12-23(10-8-20-6-4-3-5-7-20)35-18-22(32)16-27(35)29(34)37/h3-7,9,11,15,19,22-23,26-27H,8,10,12-14,16-18,32H2,1-2H3,(H,33,36)/t22-,23-,26-,27+/m1/s1 |
| InChIKey | InChI | 1.06 | OUNCNWBQPZONLJ-CIMSBJEKSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(C)C[C@@H](N1CC[C@@H](CCc2ccccc2)N3C[C@H](N)C[C@H]3C1=O)C(=O)NCc4ccc(Cl)c(Cl)c4 |
| SMILES | CACTVS | 3.385 | CC(C)C[CH](N1CC[CH](CCc2ccccc2)N3C[CH](N)C[CH]3C1=O)C(=O)NCc4ccc(Cl)c(Cl)c4 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC(C)C[C@H](C(=O)NCc1ccc(c(c1)Cl)Cl)N2CC[C@H](N3C[C@@H](C[C@H]3C2=O)N)CCc4ccccc4 |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(C)CC(C(=O)NCc1ccc(c(c1)Cl)Cl)N2CCC(N3CC(CC3C2=O)N)CCc4ccccc4 |
