MUZ
Summary
Name: | [(~{R})-(4-carbamimidoylphenyl)-[[(2~{S})-1-[(2~{R})-3-cyclohexyl-2-[(phenylmethyl)sulfonylamino]propanoyl]pyrrolidin-2-yl]carbonylamino]methyl]-phenoxy-phosphinous acid |
Formula: | C35 H44 N5 O6 P S |
Formal charge: | 0 |
Formula weight: | 693.793 Da |
Component type: | non-polymer |
Chemical Identifiers
Program | Version | Name |
OpenEye OEToolkits | 2.0.7 | [(4-carbamimidoylphenyl)-[[(2~{S})-1-[(2~{R})-3-cyclohexyl-2-[(phenylmethyl)sulfonylamino]propanoyl]pyrrolidin-2-yl]carbonylamino]methyl]-phenoxy-phosphinous acid |
Chemical Descriptors
Type | Program | Version | Descriptor |
InChI | InChI | 1.03 | InChI=1S/C35H44N5O6PS/c36-32(37)27-18-20-28(21-19-27)34(47(43)46-29-15-8-3-9-16-29)38-33(41)31-17-10-22-40(31)35(42)30(23-25-11-4-1-5-12-25)39-48(44,45)24-26-13-6-2-7-14-26/h2-3,6-9,13-16,18-21,25,30-31,34,39,43H,1,4-5,10-12,17,22-24H2,(H3,36,37)(H,38,41)/t30-,31+,34-,47-/m1/s1 |
InChIKey | InChI | 1.03 | ISCJXVGAKGBLBF-MLJJTDPGSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | NC(=N)c1ccc(cc1)[C@H](NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CC3CCCCC3)N[S](=O)(=O)Cc4ccccc4)[P@](O)Oc5ccccc5 |
SMILES | CACTVS | 3.385 | NC(=N)c1ccc(cc1)[CH](NC(=O)[CH]2CCCN2C(=O)[CH](CC3CCCCC3)N[S](=O)(=O)Cc4ccccc4)[P](O)Oc5ccccc5 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | [H]/N=C(/c1ccc(cc1)C(NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CC3CCCCC3)NS(=O)(=O)Cc4ccccc4)P(O)Oc5ccccc5)\N |
SMILES | OpenEye OEToolkits | 2.0.7 | c1ccc(cc1)CS(=O)(=O)NC(CC2CCCCC2)C(=O)N3CCCC3C(=O)NC(c4ccc(cc4)C(=N)N)P(O)Oc5ccccc5 |