0HL
Summary
| Name: | 4-{[(3R)-3-{[(7-methoxynaphthalen-2-yl)sulfonyl](thiophen-3-ylmethyl)amino}-2-oxopyrrolidin-1-yl]methyl}thiophene-2-carboximidamide |
| Formula: | C26 H26 N4 O4 S3 |
| Formal charge: | 0 |
| Formula weight: | 554.704 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 4-{[(3R)-3-{[(7-methoxynaphthalen-2-yl)sulfonyl](thiophen-3-ylmethyl)amino}-2-oxopyrrolidin-1-yl]methyl}thiophene-2-carboximidamide |
| OpenEye OEToolkits | 1.7.6 | 4-[[(3R)-3-[(7-methoxynaphthalen-2-yl)sulfonyl-(thiophen-3-ylmethyl)amino]-2-oxidanylidene-pyrrolidin-1-yl]methyl]thiophene-2-carboximidamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=S(=O)(c2cc1cc(OC)ccc1cc2)N(Cc3ccsc3)C4C(=O)N(CC4)Cc5cc(sc5)C(=[N@H])N |
| InChI | InChI | 1.03 | InChI=1S/C26H26N4O4S3/c1-34-21-4-2-19-3-5-22(12-20(19)11-21)37(32,33)30(14-17-7-9-35-15-17)23-6-8-29(26(23)31)13-18-10-24(25(27)28)36-16-18/h2-5,7,9-12,15-16,23H,6,8,13-14H2,1H3,(H3,27,28)/t23-/m1/s1 |
| InChIKey | InChI | 1.03 | GWOFKCKOEZWDOK-HSZRJFAPSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | COc1ccc2ccc(cc2c1)[S](=O)(=O)N(Cc3cscc3)[C@@H]4CCN(Cc5csc(c5)C(N)=N)C4=O |
| SMILES | CACTVS | 3.370 | COc1ccc2ccc(cc2c1)[S](=O)(=O)N(Cc3cscc3)[CH]4CCN(Cc5csc(c5)C(N)=N)C4=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | [H]/N=C(\c1cc(cs1)CN2CC[C@H](C2=O)N(Cc3ccsc3)S(=O)(=O)c4ccc5ccc(cc5c4)OC)/N |
| SMILES | OpenEye OEToolkits | 1.7.6 | COc1ccc2ccc(cc2c1)S(=O)(=O)N(Cc3ccsc3)C4CCN(C4=O)Cc5cc(sc5)C(=N)N |
