3BP
Summary
| Name: | 2-(3-BIPHENYL-4-YL-2-ETHANESULFONYLAMINO-PROPIONYLAMINO)-PENTANEDIOIC ACID 5-AMIDE 1-(4-CARBAMIMIDOYL-BENZYLAMIDE) |
| Formula: | C30 H36 N6 O5 S |
| Formal charge: | 0 |
| Formula weight: | 592.709 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | (2S)-2-({(2R)-3-biphenyl-4-yl-2-[(ethylsulfonyl)amino]propanoyl}amino)-N~1~-(4-carbamimidoylbenzyl)pentanediamide (non-preferred name) |
| OpenEye OEToolkits | 1.5.0 | (2S)-N-[(4-carbamimidoylphenyl)methyl]-2-[[(2R)-2-(ethylsulfonylamino)-3-(4-phenylphenyl)propanoyl]amino]pentanediamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=S(=O)(NC(C(=O)NC(C(=O)NCc1ccc(cc1)C(=[N@H])N)CCC(=O)N)Cc3ccc(c2ccccc2)cc3)CC |
| SMILES_CANONICAL | CACTVS | 3.341 | CC[S](=O)(=O)N[C@H](Cc1ccc(cc1)c2ccccc2)C(=O)N[C@@H](CCC(N)=O)C(=O)NCc3ccc(cc3)C(N)=N |
| SMILES | CACTVS | 3.341 | CC[S](=O)(=O)N[CH](Cc1ccc(cc1)c2ccccc2)C(=O)N[CH](CCC(N)=O)C(=O)NCc3ccc(cc3)C(N)=N |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CCS(=O)(=O)N[C@H](Cc1ccc(cc1)c2ccccc2)C(=O)N[C@@H](CCC(=O)N)C(=O)NCc3ccc(cc3)C(=N)N |
| SMILES | OpenEye OEToolkits | 1.5.0 | CCS(=O)(=O)NC(Cc1ccc(cc1)c2ccccc2)C(=O)NC(CCC(=O)N)C(=O)NCc3ccc(cc3)C(=N)N |
| InChI | InChI | 1.03 | InChI=1S/C30H36N6O5S/c1-2-42(40,41)36-26(18-20-8-12-23(13-9-20)22-6-4-3-5-7-22)30(39)35-25(16-17-27(31)37)29(38)34-19-21-10-14-24(15-11-21)28(32)33/h3-15,25-26,36H,2,16-19H2,1H3,(H2,31,37)(H3,32,33)(H,34,38)(H,35,39)/t25-,26+/m0/s1 |
| InChIKey | InChI | 1.03 | DSXLGZNVVMZNSK-IZZNHLLZSA-N |
