00I
Summary
| Name: | N-[(1R)-1-(4-carbamimidoylbenzyl)-2-oxo-2-piperidin-1-ylethyl]-N~2~-(naphthalen-2-ylsulfonyl)-L-alpha-glutamine |
| Formula: | C30 H35 N5 O6 S |
| Formal charge: | 0 |
| Formula weight: | 593.694 Da |
| Component type: | peptide-like |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | N-[(2R)-3-(4-carbamimidoylphenyl)-1-oxo-1-(piperidin-1-yl)propan-2-yl]-N~2~-(naphthalen-2-ylsulfonyl)-L-alpha-glutamine |
| OpenEye OEToolkits | 1.7.0 | (4S)-5-[[(2R)-3-(4-carbamimidoylphenyl)-1-oxo-1-piperidin-1-yl-propan-2-yl]amino]-4-(naphthalen-2-ylsulfonylamino)-5-oxo-pentanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(N1CCCCC1)C(NC(=O)C(NS(=O)(=O)c3cc2ccccc2cc3)CCC(=O)O)Cc4ccc(C(=[N@H])N)cc4 |
| SMILES_CANONICAL | CACTVS | 3.370 | NC(=N)c1ccc(C[C@@H](NC(=O)[C@H](CCC(O)=O)N[S](=O)(=O)c2ccc3ccccc3c2)C(=O)N4CCCCC4)cc1 |
| SMILES | CACTVS | 3.370 | NC(=N)c1ccc(C[CH](NC(=O)[CH](CCC(O)=O)N[S](=O)(=O)c2ccc3ccccc3c2)C(=O)N4CCCCC4)cc1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.0 | [H]/N=C(\c1ccc(cc1)C[C@H](C(=O)N2CCCCC2)NC(=O)[C@H](CCC(=O)O)NS(=O)(=O)c3ccc4ccccc4c3)/N |
| SMILES | OpenEye OEToolkits | 1.7.0 | c1ccc2cc(ccc2c1)S(=O)(=O)NC(CCC(=O)O)C(=O)NC(Cc3ccc(cc3)C(=N)N)C(=O)N4CCCCC4 |
| InChI | InChI | 1.03 | InChI=1S/C30H35N5O6S/c31-28(32)22-10-8-20(9-11-22)18-26(30(39)35-16-4-1-5-17-35)33-29(38)25(14-15-27(36)37)34-42(40,41)24-13-12-21-6-2-3-7-23(21)19-24/h2-3,6-13,19,25-26,34H,1,4-5,14-18H2,(H3,31,32)(H,33,38)(H,36,37)/t25-,26+/m0/s1 |
| InChIKey | InChI | 1.03 | XRFHGJLVHMSQFX-IZZNHLLZSA-N |
