(2R)-2-amino-5-[3-[(4R)-4-amino-4-carboxy-2,2-dimethylbutoxy]sulfonylpropylsulfonyloxy]-4,4-dimethylpentanoic acid;benzyl 3-[3-(2,2-dimethyl-3-oxo-3-phenylmethoxypropoxy)sulfonylpropylsulfonyloxy]-2,2-dimethylpropanoate;bis[4-[[(2R)-2-amino-3-phenylpropanoyl]amino]-2,2-dimethylbutyl] propane-1,3-disulfonate;(2R)-5-[3-[(4R)-4-carboxy-2,2-dimethyl-4-[1-(2-methylpropanoyloxy)ethoxycarbonylamino]butoxy]sulfonylpropylsulfonyloxy]-4,4-dimethyl-2-[1-(2-methylpropanoyloxy)ethoxycarbonylamino]pentanoic acid;ethyl 3-[3-(3-ethoxy-2,2-dimethyl-3-oxopropoxy)sulfonylpropylsulfonyloxy]-2,2-dimethylpropanoate;methyl 2-[3-(2-methoxycarbonylphenoxy)sulfonylpropylsulfonyloxy]benzoate

C144H228N8O66S12 — CID 162151906

About (2R)-2-amino-5-[3-[(4R)-4-amino-4-carboxy-2,2-dimethylbutoxy]sulfonylpropylsulfonyloxy]-4,4-dimethylpentanoic acid;benzyl 3-[3-(2,2-dimethyl-3-oxo-3-phenylmethoxypropoxy)sulfonylpropylsulfonyloxy]-2,2-dimethylpropanoate;bis[4-[[(2R)-2-amino-3-phenylpropanoyl]amino]-2,2-dimethylbutyl] propane-1,3-disulfonate;(2R)-5-[3-[(4R)-4-carboxy-2,2-dimethyl-4-[1-(2-methylpropanoyloxy)ethoxycarbonylamino]butoxy]sulfonylpropylsulfonyloxy]-4,4-dimethyl-2-[1-(2-methylpropanoyloxy)ethoxycarbonylamino]pentanoic acid;ethyl 3-[3-(3-ethoxy-2,2-dimethyl-3-oxopropoxy)sulfonylpropylsulfonyloxy]-2,2-dimethylpropanoate;methyl 2-[3-(2-methoxycarbonylphenoxy)sulfonylpropylsulfonyloxy]benzoate

(2R)-2-amino-5-[3-[(4R)-4-amino-4-carboxy-2,2-dimethylbutoxy]sulfonylpropylsulfonyloxy]-4,4-dimethylpentanoic acid;benzyl 3-[3-(2,2-dimethyl-3-oxo-3-phenylmethoxypropoxy)sulfonylpropylsulfonyloxy]-2,2-dimethylpropanoate;bis[4-[[(2R)-2-amino-3-phenylpropanoyl]amino]-2,2-dimethylbutyl] propane-1,3-disulfonate;(2R)-5-[3-[(4R)-4-carboxy-2,2-dimethyl-4-[1-(2-methylpropanoyloxy)ethoxycarbonylamino]butoxy]sulfonylpropylsulfonyloxy]-4,4-dimethyl-2-[1-(2-methylpropanoyloxy)ethoxycarbonylamino]pentanoic acid;ethyl 3-[3-(3-ethoxy-2,2-dimethyl-3-oxopropoxy)sulfonylpropylsulfonyloxy]-2,2-dimethylpropanoate;methyl 2-[3-(2-methoxycarbonylphenoxy)sulfonylpropylsulfonyloxy]benzoate (PubChem CID 162151906) has the molecular formula C144H228N8O66S12 and a molecular weight of 3512.20 g/mol. Its IUPAC name is (2R)-2-amino-5-[3-[(4R)-4-amino-4-carboxy-2,2-dimethylbutoxy]sulfonylpropylsulfonyloxy]-4,4-dimethylpentanoic acid;benzyl 3-[3-(2,2-dimethyl-3-oxo-3-phenylmethoxypropoxy)sulfonylpropylsulfonyloxy]-2,2-dimethylpropanoate;bis[4-[[(2R)-2-amino-3-phenylpropanoyl]amino]-2,2-dimethylbutyl] propane-1,3-disulfonate;(2R)-5-[3-[(4R)-4-carboxy-2,2-dimethyl-4-[1-(2-methylpropanoyloxy)ethoxycarbonylamino]butoxy]sulfonylpropylsulfonyloxy]-4,4-dimethyl-2-[1-(2-methylpropanoyloxy)ethoxycarbonylamino]pentanoic acid;ethyl 3-[3-(3-ethoxy-2,2-dimethyl-3-oxopropoxy)sulfonylpropylsulfonyloxy]-2,2-dimethylpropanoate;methyl 2-[3-(2-methoxycarbonylphenoxy)sulfonylpropylsulfonyloxy]benzoate.

Molecular Properties

• Compound Name: (2R)-2-amino-5-[3-[(4R)-4-amino-4-carboxy-2,2-dimethylbutoxy]sulfonylpropylsulfonyloxy]-4,4-dimethylpentanoic acid;benzyl 3-[3-(2,2-dimethyl-3-oxo-3-phenylmethoxypropoxy)sulfonylpropylsulfonyloxy]-2,2-dimethylpropanoate;bis[4-[[(2R)-2-amino-3-phenylpropanoyl]amino]-2,2-dimethylbutyl] propane-1,3-disulfonate;(2R)-5-[3-[(4R)-4-carboxy-2,2-dimethyl-4-[1-(2-methylpropanoyloxy)ethoxycarbonylamino]butoxy]sulfonylpropylsulfonyloxy]-4,4-dimethyl-2-[1-(2-methylpropanoyloxy)ethoxycarbonylamino]pentanoic acid;ethyl 3-[3-(3-ethoxy-2,2-dimethyl-3-oxopropoxy)sulfonylpropylsulfonyloxy]-2,2-dimethylpropanoate;methyl 2-[3-(2-methoxycarbonylphenoxy)sulfonylpropylsulfonyloxy]benzoate
• PubChem CID: 162151906
• Molecular Formula: C144H228N8O66S12
• Molecular Weight: 3512.20 g/mol
• Exact Mass: 3509.14
• IUPAC Name: (2R)-2-amino-5-[3-[(4R)-4-amino-4-carboxy-2,2-dimethylbutoxy]sulfonylpropylsulfonyloxy]-4,4-dimethylpentanoic acid;benzyl 3-[3-(2,2-dimethyl-3-oxo-3-phenylmethoxypropoxy)sulfonylpropylsulfonyloxy]-2,2-dimethylpropanoate;bis[4-[[(2R)-2-amino-3-phenylpropanoyl]amino]-2,2-dimethylbutyl] propane-1,3-disulfonate;(2R)-5-[3-[(4R)-4-carboxy-2,2-dimethyl-4-[1-(2-methylpropanoyloxy)ethoxycarbonylamino]butoxy]sulfonylpropylsulfonyloxy]-4,4-dimethyl-2-[1-(2-methylpropanoyloxy)ethoxycarbonylamino]pentanoic acid;ethyl 3-[3-(3-ethoxy-2,2-dimethyl-3-oxopropoxy)sulfonylpropylsulfonyloxy]-2,2-dimethylpropanoate;methyl 2-[3-(2-methoxycarbonylphenoxy)sulfonylpropylsulfonyloxy]benzoate
• SMILES: CC(C)(CCNC(=O)[C@H](N)Cc1ccccc1)COS(=O)(=O)CCCS(=O)(=O)OCC(C)(C)CCNC(=O)[C@H](N)Cc1ccccc1.CC(C)(COS(=O)(=O)CCCS(=O)(=O)OCC(C)(C)C(=O)OCc1ccccc1)C(=O)OCc1ccccc1.CC(C)(COS(=O)(=O)CCCS(=O)(=O)OCC(C)(C)C[C@@H](N)C(=O)O)C[C@@H](N)C(=O)O.CC(OC(=O)N[C@H](CC(C)(C)COS(=O)(=O)CCCS(=O)(=O)OCC(C)(C)C[C@@H](NC(=O)OC(C)OC(=O)C(C)C)C(=O)O)C(=O)O)OC(=O)C(C)C.CCOC(=O)C(C)(C)COS(=O)(=O)CCCS(=O)(=O)OCC(C)(C)C(=O)OCC.COC(=O)c1ccccc1OS(=O)(=O)CCCS(=O)(=O)Oc1ccccc1C(=O)OC
• InChI: InChI=1S/C33H52N4O8S2.C31H54N2O18S2.C27H36O10S2.C19H20O10S2.C17H34N2O10S2.C17H32O10S2/c1-32(2,16-18-36-30(38)28(34)22-26-12-7-5-8-13-26)24-44-46(40,41)20-11-21-47(42,43)45-25-33(3,4)17-19-37-31(39)29(35)23-27-14-9-6-10-15-27;1-18(2)26(38)48-20(5)50-28(40)32-22(24(34)35)14-30(7,8)16-46-52(42,43)12-11-13-53(44,45)47-17-31(9,10)15-23(25(36)37)33-29(41)51-21(6)49-27(39)19(3)4;1-26(2,24(28)34-18-22-12-7-5-8-13-22)20-36-38(30,31)16-11-17-39(32,33)37-21-27(3,4)25(29)35-19-23-14-9-6-10-15-23;1-26-18(20)14-8-3-5-10-16(14)28-30(22,23)12-7-13-31(24,25)29-17-11-6-4-9-15(17)19(21)27-2;1-16(2,8-12(18)14(20)21)10-28-30(24,25)6-5-7-31(26,27)29-11-17(3,4)9-13(19)15(22)23;1-7-24-14(18)16(3,4)12-26-28(20,21)10-9-11-29(22,23)27-13-17(5,6)15(19)25-8-2/h5-10,12-15,28-29H,11,16-25,34-35H2,1-4H3,(H,36,38)(H,37,39);18-23H,11-17H2,1-10H3,(H,32,40)(H,33,41)(H,34,35)(H,36,37);5-10,12-15H,11,16-21H2,1-4H3;3-6,8-11H,7,12-13H2,1-2H3;12-13H,5-11,18-19H2,1-4H3,(H,20,21)(H,22,23);7-13H2,1-6H3/t28-,29-;20?,21?,22-,23-;;;12-,13-;/m11..1./s1
• InChIKey: ZLICATWHPZMVJE-UJVYFUJRSA-N
• XLogP: 10.97
• TPSA: 1118.98 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 66
• Rotatable Bonds: 102
• Heavy Atoms: 230
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3512.20
LogP ≤ 5	10.97
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	66

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-5-[3-[(4R)-4-amino-4-carboxy-2,2-dimethylbutoxy]sulfonylpropylsulfonyloxy]-4,4-dimethylpentanoic acid;benzyl 3-[3-(2,2-dimethyl-3-oxo-3-phenylmethoxypropoxy)sulfonylpropylsulfonyloxy]-2,2-dimethylpropanoate;bis[4-[[(2R)-2-amino-3-phenylpropanoyl]amino]-2,2-dimethylbutyl] propane-1,3-disulfonate;(2R)-5-[3-[(4R)-4-carboxy-2,2-dimethyl-4-[1-(2-methylpropanoyloxy)ethoxycarbonylamino]butoxy]sulfonylpropylsulfonyloxy]-4,4-dimethyl-2-[1-(2-methylpropanoyloxy)ethoxycarbonylamino]pentanoic acid;ethyl 3-[3-(3-ethoxy-2,2-dimethyl-3-oxopropoxy)sulfonylpropylsulfonyloxy]-2,2-dimethylpropanoate;methyl 2-[3-(2-methoxycarbonylphenoxy)sulfonylpropylsulfonyloxy]benzoate?

The IUPAC name of (2R)-2-amino-5-[3-[(4R)-4-amino-4-carboxy-2,2-dimethylbutoxy]sulfonylpropylsulfonyloxy]-4,4-dimethylpentanoic acid;benzyl 3-[3-(2,2-dimethyl-3-oxo-3-phenylmethoxypropoxy)sulfonylpropylsulfonyloxy]-2,2-dimethylpropanoate;bis[4-[[(2R)-2-amino-3-phenylpropanoyl]amino]-2,2-dimethylbutyl] propane-1,3-disulfonate;(2R)-5-[3-[(4R)-4-carboxy-2,2-dimethyl-4-[1-(2-methylpropanoyloxy)ethoxycarbonylamino]butoxy]sulfonylpropylsulfonyloxy]-4,4-dimethyl-2-[1-(2-methylpropanoyloxy)ethoxycarbonylamino]pentanoic acid;ethyl 3-[3-(3-ethoxy-2,2-dimethyl-3-oxopropoxy)sulfonylpropylsulfonyloxy]-2,2-dimethylpropanoate;methyl 2-[3-(2-methoxycarbonylphenoxy)sulfonylpropylsulfonyloxy]benzoate (CID 162151906) is (2R)-2-amino-5-[3-[(4R)-4-amino-4-carboxy-2,2-dimethylbutoxy]sulfonylpropylsulfonyloxy]-4,4-dimethylpentanoic acid;benzyl 3-[3-(2,2-dimethyl-3-oxo-3-phenylmethoxypropoxy)sulfonylpropylsulfonyloxy]-2,2-dimethylpropanoate;bis[4-[[(2R)-2-amino-3-phenylpropanoyl]amino]-2,2-dimethylbutyl] propane-1,3-disulfonate;(2R)-5-[3-[(4R)-4-carboxy-2,2-dimethyl-4-[1-(2-methylpropanoyloxy)ethoxycarbonylamino]butoxy]sulfonylpropylsulfonyloxy]-4,4-dimethyl-2-[1-(2-methylpropanoyloxy)ethoxycarbonylamino]pentanoic acid;ethyl 3-[3-(3-ethoxy-2,2-dimethyl-3-oxopropoxy)sulfonylpropylsulfonyloxy]-2,2-dimethylpropanoate;methyl 2-[3-(2-methoxycarbonylphenoxy)sulfonylpropylsulfonyloxy]benzoate.

What is the SMILES notation for (2R)-2-amino-5-[3-[(4R)-4-amino-4-carboxy-2,2-dimethylbutoxy]sulfonylpropylsulfonyloxy]-4,4-dimethylpentanoic acid;benzyl 3-[3-(2,2-dimethyl-3-oxo-3-phenylmethoxypropoxy)sulfonylpropylsulfonyloxy]-2,2-dimethylpropanoate;bis[4-[[(2R)-2-amino-3-phenylpropanoyl]amino]-2,2-dimethylbutyl] propane-1,3-disulfonate;(2R)-5-[3-[(4R)-4-carboxy-2,2-dimethyl-4-[1-(2-methylpropanoyloxy)ethoxycarbonylamino]butoxy]sulfonylpropylsulfonyloxy]-4,4-dimethyl-2-[1-(2-methylpropanoyloxy)ethoxycarbonylamino]pentanoic acid;ethyl 3-[3-(3-ethoxy-2,2-dimethyl-3-oxopropoxy)sulfonylpropylsulfonyloxy]-2,2-dimethylpropanoate;methyl 2-[3-(2-methoxycarbonylphenoxy)sulfonylpropylsulfonyloxy]benzoate?

The canonical SMILES for (2R)-2-amino-5-[3-[(4R)-4-amino-4-carboxy-2,2-dimethylbutoxy]sulfonylpropylsulfonyloxy]-4,4-dimethylpentanoic acid;benzyl 3-[3-(2,2-dimethyl-3-oxo-3-phenylmethoxypropoxy)sulfonylpropylsulfonyloxy]-2,2-dimethylpropanoate;bis[4-[[(2R)-2-amino-3-phenylpropanoyl]amino]-2,2-dimethylbutyl] propane-1,3-disulfonate;(2R)-5-[3-[(4R)-4-carboxy-2,2-dimethyl-4-[1-(2-methylpropanoyloxy)ethoxycarbonylamino]butoxy]sulfonylpropylsulfonyloxy]-4,4-dimethyl-2-[1-(2-methylpropanoyloxy)ethoxycarbonylamino]pentanoic acid;ethyl 3-[3-(3-ethoxy-2,2-dimethyl-3-oxopropoxy)sulfonylpropylsulfonyloxy]-2,2-dimethylpropanoate;methyl 2-[3-(2-methoxycarbonylphenoxy)sulfonylpropylsulfonyloxy]benzoate is CC(C)(CCNC(=O)[C@H](N)Cc1ccccc1)COS(=O)(=O)CCCS(=O)(=O)OCC(C)(C)CCNC(=O)[C@H](N)Cc1ccccc1.CC(C)(COS(=O)(=O)CCCS(=O)(=O)OCC(C)(C)C(=O)OCc1ccccc1)C(=O)OCc1ccccc1.CC(C)(COS(=O)(=O)CCCS(=O)(=O)OCC(C)(C)C[C@@H](N)C(=O)O)C[C@@H](N)C(=O)O.CC(OC(=O)N[C@H](CC(C)(C)COS(=O)(=O)CCCS(=O)(=O)OCC(C)(C)C[C@@H](NC(=O)OC(C)OC(=O)C(C)C)C(=O)O)C(=O)O)OC(=O)C(C)C.CCOC(=O)C(C)(C)COS(=O)(=O)CCCS(=O)(=O)OCC(C)(C)C(=O)OCC.COC(=O)c1ccccc1OS(=O)(=O)CCCS(=O)(=O)Oc1ccccc1C(=O)OC.

What is the InChIKey of (2R)-2-amino-5-[3-[(4R)-4-amino-4-carboxy-2,2-dimethylbutoxy]sulfonylpropylsulfonyloxy]-4,4-dimethylpentanoic acid;benzyl 3-[3-(2,2-dimethyl-3-oxo-3-phenylmethoxypropoxy)sulfonylpropylsulfonyloxy]-2,2-dimethylpropanoate;bis[4-[[(2R)-2-amino-3-phenylpropanoyl]amino]-2,2-dimethylbutyl] propane-1,3-disulfonate;(2R)-5-[3-[(4R)-4-carboxy-2,2-dimethyl-4-[1-(2-methylpropanoyloxy)ethoxycarbonylamino]butoxy]sulfonylpropylsulfonyloxy]-4,4-dimethyl-2-[1-(2-methylpropanoyloxy)ethoxycarbonylamino]pentanoic acid;ethyl 3-[3-(3-ethoxy-2,2-dimethyl-3-oxopropoxy)sulfonylpropylsulfonyloxy]-2,2-dimethylpropanoate;methyl 2-[3-(2-methoxycarbonylphenoxy)sulfonylpropylsulfonyloxy]benzoate?

The InChIKey is ZLICATWHPZMVJE-UJVYFUJRSA-N. The full InChI is InChI=1S/C33H52N4O8S2.C31H54N2O18S2.C27H36O10S2.C19H20O10S2.C17H34N2O10S2.C17H32O10S2/c1-32(2,16-18-36-30(38)28(34)22-26-12-7-5-8-13-26)24-44-46(40,41)20-11-21-47(42,43)45-25-33(3,4)17-19-37-31(39)29(35)23-27-14-9-6-10-15-27;1-18(2)26(38)48-20(5)50-28(40)32-22(24(34)35)14-30(7,8)16-46-52(42,43)12-11-13-53(44,45)47-17-31(9,10)15-23(25(36)37)33-29(41)51-21(6)49-27(39)19(3)4;1-26(2,24(28)34-18-22-12-7-5-8-13-22)20-36-38(30,31)16-11-17-39(32,33)37-21-27(3,4)25(29)35-19-23-14-9-6-10-15-23;1-26-18(20)14-8-3-5-10-16(14)28-30(22,23)12-7-13-31(24,25)29-17-11-6-4-9-15(17)19(21)27-2;1-16(2,8-12(18)14(20)21)10-28-30(24,25)6-5-7-31(26,27)29-11-17(3,4)9-13(19)15(22)23;1-7-24-14(18)16(3,4)12-26-28(20,21)10-9-11-29(22,23)27-13-17(5,6)15(19)25-8-2/h5-10,12-15,28-29H,11,16-25,34-35H2,1-4H3,(H,36,38)(H,37,39);18-23H,11-17H2,1-10H3,(H,32,40)(H,33,41)(H,34,35)(H,36,37);5-10,12-15H,11,16-21H2,1-4H3;3-6,8-11H,7,12-13H2,1-2H3;12-13H,5-11,18-19H2,1-4H3,(H,20,21)(H,22,23);7-13H2,1-6H3/t28-,29-;20?,21?,22-,23-;;;12-,13-;/m11..1./s1.

What are the key properties of (2R)-2-amino-5-[3-[(4R)-4-amino-4-carboxy-2,2-dimethylbutoxy]sulfonylpropylsulfonyloxy]-4,4-dimethylpentanoic acid;benzyl 3-[3-(2,2-dimethyl-3-oxo-3-phenylmethoxypropoxy)sulfonylpropylsulfonyloxy]-2,2-dimethylpropanoate;bis[4-[[(2R)-2-amino-3-phenylpropanoyl]amino]-2,2-dimethylbutyl] propane-1,3-disulfonate;(2R)-5-[3-[(4R)-4-carboxy-2,2-dimethyl-4-[1-(2-methylpropanoyloxy)ethoxycarbonylamino]butoxy]sulfonylpropylsulfonyloxy]-4,4-dimethyl-2-[1-(2-methylpropanoyloxy)ethoxycarbonylamino]pentanoic acid;ethyl 3-[3-(3-ethoxy-2,2-dimethyl-3-oxopropoxy)sulfonylpropylsulfonyloxy]-2,2-dimethylpropanoate;methyl 2-[3-(2-methoxycarbonylphenoxy)sulfonylpropylsulfonyloxy]benzoate?

(2R)-2-amino-5-[3-[(4R)-4-amino-4-carboxy-2,2-dimethylbutoxy]sulfonylpropylsulfonyloxy]-4,4-dimethylpentanoic acid;benzyl 3-[3-(2,2-dimethyl-3-oxo-3-phenylmethoxypropoxy)sulfonylpropylsulfonyloxy]-2,2-dimethylpropanoate;bis[4-[[(2R)-2-amino-3-phenylpropanoyl]amino]-2,2-dimethylbutyl] propane-1,3-disulfonate;(2R)-5-[3-[(4R)-4-carboxy-2,2-dimethyl-4-[1-(2-methylpropanoyloxy)ethoxycarbonylamino]butoxy]sulfonylpropylsulfonyloxy]-4,4-dimethyl-2-[1-(2-methylpropanoyloxy)ethoxycarbonylamino]pentanoic acid;ethyl 3-[3-(3-ethoxy-2,2-dimethyl-3-oxopropoxy)sulfonylpropylsulfonyloxy]-2,2-dimethylpropanoate;methyl 2-[3-(2-methoxycarbonylphenoxy)sulfonylpropylsulfonyloxy]benzoate has a molecular weight of 3512.20 g/mol, XLogP of 10.97, 102 rotatable bonds, 12 hydrogen bond donors, and 66 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-amino-5-[3-[(4R)-4-amino-4-carboxy-2,2-dimethylbutoxy]sulfonylpropylsulfonyloxy]-4,4-dimethylpentanoic acid;benzyl 3-[3-(2,2-dimethyl-3-oxo-3-phenylmethoxypropoxy)sulfonylpropylsulfonyloxy]-2,2-dimethylpropanoate;bis[4-[[(2R)-2-amino-3-phenylpropanoyl]amino]-2,2-dimethylbutyl] propane-1,3-disulfonate;(2R)-5-[3-[(4R)-4-carboxy-2,2-dimethyl-4-[1-(2-methylpropanoyloxy)ethoxycarbonylamino]butoxy]sulfonylpropylsulfonyloxy]-4,4-dimethyl-2-[1-(2-methylpropanoyloxy)ethoxycarbonylamino]pentanoic acid;ethyl 3-[3-(3-ethoxy-2,2-dimethyl-3-oxopropoxy)sulfonylpropylsulfonyloxy]-2,2-dimethylpropanoate;methyl 2-[3-(2-methoxycarbonylphenoxy)sulfonylpropylsulfonyloxy]benzoate is sourced from PubChem (CID 162151906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).