987
Summary
| Name: | N-[(3S)-1-{(2S)-1-[(3S)-3-aminopiperidin-1-yl]-1-oxopropan-2-yl}-2-oxopyrrolidin-3-yl]-6-chloronaphthalene-2-sulfonamid e |
| Synonyms: | GTC000422 |
| Formula: | C22 H27 Cl N4 O4 S |
| Formal charge: | 0 |
| Formula weight: | 478.992 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | N-[(3S)-1-{(2S)-1-[(3S)-3-aminopiperidin-1-yl]-1-oxopropan-2-yl}-2-oxopyrrolidin-3-yl]-6-chloronaphthalene-2-sulfonamide |
| OpenEye OEToolkits | 1.9.2 | N-[(3S)-1-[(2S)-1-[(3S)-3-azanylpiperidin-1-yl]-1-oxidanylidene-propan-2-yl]-2-oxidanylidene-pyrrolidin-3-yl]-6-chloranyl-naphthalene-2-sulfonamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | Clc2ccc1cc(ccc1c2)S(=O)(=O)NC4C(=O)N(C(C(=O)N3CCCC(N)C3)C)CC4 |
| InChI | InChI | 1.03 | InChI=1S/C22H27ClN4O4S/c1-14(21(28)26-9-2-3-18(24)13-26)27-10-8-20(22(27)29)25-32(30,31)19-7-5-15-11-17(23)6-4-16(15)12-19/h4-7,11-12,14,18,20,25H,2-3,8-10,13,24H2,1H3/t14-,18-,20-/m0/s1 |
| InChIKey | InChI | 1.03 | SWAVCKCAPZVXAE-DCPHZVHLSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@H](N1CC[C@H](N[S](=O)(=O)c2ccc3cc(Cl)ccc3c2)C1=O)C(=O)N4CCC[C@H](N)C4 |
| SMILES | CACTVS | 3.385 | C[CH](N1CC[CH](N[S](=O)(=O)c2ccc3cc(Cl)ccc3c2)C1=O)C(=O)N4CCC[CH](N)C4 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | C[C@@H](C(=O)N1CCC[C@@H](C1)N)N2CC[C@@H](C2=O)NS(=O)(=O)c3ccc4cc(ccc4c3)Cl |
| SMILES | OpenEye OEToolkits | 1.9.2 | CC(C(=O)N1CCCC(C1)N)N2CCC(C2=O)NS(=O)(=O)c3ccc4cc(ccc4c3)Cl |
