4-[3-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propylcarbamoyl]-4-hydroxy-8-(2-methylpropoxycarbonylamino)naphthalen-1-yl]sulfanylbutanoic acid;3-[3-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propylcarbamoyl]-4-hydroxy-8-(2-methylpropoxycarbonylamino)naphthalen-1-yl]sulfanylpropanoic acid;2-[3-carbamoyl-2-hydroxy-5-[[4-[2-(4-hydroxy-3-methylnaphthalen-1-yl)oxyethoxy]phenyl]diazenyl]-4-methyl-6-oxo-1-pyridinyl]benzoic acid;N-dodecyl-N-[5-hydroxy-6-[(2-methoxyphenyl)carbamoyl]naphthalen-1-yl]benzotriazole-2-carboxamide;methyl 2-[[4-hydroxy-3-[(2-methylphenyl)carbamoyl]naphthalen-1-yl]oxycarbonyl-[(4-methyl-5-sulfanylidenetetrazol-1-yl)methyl]amino]acetate;phenyl acetate

C180H209N19O34S3 — CID 161265881

About 4-[3-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propylcarbamoyl]-4-hydroxy-8-(2-methylpropoxycarbonylamino)naphthalen-1-yl]sulfanylbutanoic acid;3-[3-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propylcarbamoyl]-4-hydroxy-8-(2-methylpropoxycarbonylamino)naphthalen-1-yl]sulfanylpropanoic acid;2-[3-carbamoyl-2-hydroxy-5-[[4-[2-(4-hydroxy-3-methylnaphthalen-1-yl)oxyethoxy]phenyl]diazenyl]-4-methyl-6-oxo-1-pyridinyl]benzoic acid;N-dodecyl-N-[5-hydroxy-6-[(2-methoxyphenyl)carbamoyl]naphthalen-1-yl]benzotriazole-2-carboxamide;methyl 2-[[4-hydroxy-3-[(2-methylphenyl)carbamoyl]naphthalen-1-yl]oxycarbonyl-[(4-methyl-5-sulfanylidenetetrazol-1-yl)methyl]amino]acetate;phenyl acetate

4-[3-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propylcarbamoyl]-4-hydroxy-8-(2-methylpropoxycarbonylamino)naphthalen-1-yl]sulfanylbutanoic acid;3-[3-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propylcarbamoyl]-4-hydroxy-8-(2-methylpropoxycarbonylamino)naphthalen-1-yl]sulfanylpropanoic acid;2-[3-carbamoyl-2-hydroxy-5-[[4-[2-(4-hydroxy-3-methylnaphthalen-1-yl)oxyethoxy]phenyl]diazenyl]-4-methyl-6-oxo-1-pyridinyl]benzoic acid;N-dodecyl-N-[5-hydroxy-6-[(2-methoxyphenyl)carbamoyl]naphthalen-1-yl]benzotriazole-2-carboxamide;methyl 2-[[4-hydroxy-3-[(2-methylphenyl)carbamoyl]naphthalen-1-yl]oxycarbonyl-[(4-methyl-5-sulfanylidenetetrazol-1-yl)methyl]amino]acetate;phenyl acetate (PubChem CID 161265881) has the molecular formula C180H209N19O34S3 and a molecular weight of 3278.95 g/mol. Its IUPAC name is 4-[3-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propylcarbamoyl]-4-hydroxy-8-(2-methylpropoxycarbonylamino)naphthalen-1-yl]sulfanylbutanoic acid;3-[3-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propylcarbamoyl]-4-hydroxy-8-(2-methylpropoxycarbonylamino)naphthalen-1-yl]sulfanylpropanoic acid;2-[3-carbamoyl-2-hydroxy-5-[[4-[2-(4-hydroxy-3-methylnaphthalen-1-yl)oxyethoxy]phenyl]diazenyl]-4-methyl-6-oxo-1-pyridinyl]benzoic acid;N-dodecyl-N-[5-hydroxy-6-[(2-methoxyphenyl)carbamoyl]naphthalen-1-yl]benzotriazole-2-carboxamide;methyl 2-[[4-hydroxy-3-[(2-methylphenyl)carbamoyl]naphthalen-1-yl]oxycarbonyl-[(4-methyl-5-sulfanylidenetetrazol-1-yl)methyl]amino]acetate;phenyl acetate.

Molecular Properties

• Compound Name: 4-[3-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propylcarbamoyl]-4-hydroxy-8-(2-methylpropoxycarbonylamino)naphthalen-1-yl]sulfanylbutanoic acid;3-[3-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propylcarbamoyl]-4-hydroxy-8-(2-methylpropoxycarbonylamino)naphthalen-1-yl]sulfanylpropanoic acid;2-[3-carbamoyl-2-hydroxy-5-[[4-[2-(4-hydroxy-3-methylnaphthalen-1-yl)oxyethoxy]phenyl]diazenyl]-4-methyl-6-oxo-1-pyridinyl]benzoic acid;N-dodecyl-N-[5-hydroxy-6-[(2-methoxyphenyl)carbamoyl]naphthalen-1-yl]benzotriazole-2-carboxamide;methyl 2-[[4-hydroxy-3-[(2-methylphenyl)carbamoyl]naphthalen-1-yl]oxycarbonyl-[(4-methyl-5-sulfanylidenetetrazol-1-yl)methyl]amino]acetate;phenyl acetate
• PubChem CID: 161265881
• Molecular Formula: C180H209N19O34S3
• Molecular Weight: 3278.95 g/mol
• Exact Mass: 3276.44
• IUPAC Name: 4-[3-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propylcarbamoyl]-4-hydroxy-8-(2-methylpropoxycarbonylamino)naphthalen-1-yl]sulfanylbutanoic acid;3-[3-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propylcarbamoyl]-4-hydroxy-8-(2-methylpropoxycarbonylamino)naphthalen-1-yl]sulfanylpropanoic acid;2-[3-carbamoyl-2-hydroxy-5-[[4-[2-(4-hydroxy-3-methylnaphthalen-1-yl)oxyethoxy]phenyl]diazenyl]-4-methyl-6-oxo-1-pyridinyl]benzoic acid;N-dodecyl-N-[5-hydroxy-6-[(2-methoxyphenyl)carbamoyl]naphthalen-1-yl]benzotriazole-2-carboxamide;methyl 2-[[4-hydroxy-3-[(2-methylphenyl)carbamoyl]naphthalen-1-yl]oxycarbonyl-[(4-methyl-5-sulfanylidenetetrazol-1-yl)methyl]amino]acetate;phenyl acetate
• SMILES: CC(=O)Oc1ccccc1.CCC(C)(C)c1ccc(OCCCNC(=O)c2cc(SCCC(=O)O)c3c(NC(=O)OCC(C)C)cccc3c2O)c(C(C)(C)CC)c1.CCC(C)(C)c1ccc(OCCCNC(=O)c2cc(SCCCC(=O)O)c3c(NC(=O)OCC(C)C)cccc3c2O)c(C(C)(C)CC)c1.CCCCCCCCCCCCN(C(=O)n1nc2ccccc2n1)c1cccc2c(O)c(C(=O)Nc3ccccc3OC)ccc12.COC(=O)CN(Cn1nnn(C)c1=S)C(=O)Oc1cc(C(=O)Nc2ccccc2C)c(O)c2ccccc12.Cc1cc(OCCOc2ccc(/N=N/c3c(C)c(C(N)=O)c(O)n(-c4ccccc4C(=O)O)c3=O)cc2)c2ccccc2c1O
• InChI: InChI=1S/C39H54N2O7S.C38H52N2O7S.C37H43N5O4.C33H28N4O8.C25H24N6O6S.C8H8O2/c1-9-38(5,6)26-17-18-31(29(22-26)39(7,8)10-2)47-20-13-19-40-36(45)28-23-32(49-21-12-16-33(42)43)34-27(35(28)44)14-11-15-30(34)41-37(46)48-24-25(3)4;1-9-37(5,6)25-15-16-30(28(21-25)38(7,8)10-2)46-19-12-18-39-35(44)27-22-31(48-20-17-32(41)42)33-26(34(27)43)13-11-14-29(33)40-36(45)47-23-24(3)4;1-3-4-5-6-7-8-9-10-11-16-26-41(37(45)42-39-30-19-12-13-20-31(30)40-42)33-22-17-18-28-27(33)24-25-29(35(28)43)36(44)38-32-21-14-15-23-34(32)46-2;1-18-17-26(22-7-3-4-8-23(22)29(18)38)45-16-15-44-21-13-11-20(12-14-21)35-36-28-19(2)27(30(34)39)31(40)37(32(28)41)25-10-6-5-9-24(25)33(42)43;1-15-8-4-7-11-19(15)26-23(34)18-12-20(16-9-5-6-10-17(16)22(18)33)37-25(35)30(13-21(32)36-3)14-31-24(38)29(2)27-28-31;1-7(9)10-8-5-3-2-4-6-8/h11,14-15,17-18,22-23,25,44H,9-10,12-13,16,19-21,24H2,1-8H3,(H,40,45)(H,41,46)(H,42,43);11,13-16,21-22,24,43H,9-10,12,17-20,23H2,1-8H3,(H,39,44)(H,40,45)(H,41,42);12-15,17-25,43H,3-11,16,26H2,1-2H3,(H,38,44);3-14,17,38,40H,15-16H2,1-2H3,(H2,34,39)(H,42,43);4-12,33H,13-14H2,1-3H3,(H,26,34);2-6H,1H3/b;;;36-35+
• InChIKey: PVMKDHANWYNQTA-HEIPARQZSA-N
• XLogP: 37.82
• TPSA: 731.10 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 44
• Rotatable Bonds: 68
• Heavy Atoms: 236
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3278.95
LogP ≤ 5	37.82
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	44

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[3-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propylcarbamoyl]-4-hydroxy-8-(2-methylpropoxycarbonylamino)naphthalen-1-yl]sulfanylbutanoic acid;3-[3-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propylcarbamoyl]-4-hydroxy-8-(2-methylpropoxycarbonylamino)naphthalen-1-yl]sulfanylpropanoic acid;2-[3-carbamoyl-2-hydroxy-5-[[4-[2-(4-hydroxy-3-methylnaphthalen-1-yl)oxyethoxy]phenyl]diazenyl]-4-methyl-6-oxo-1-pyridinyl]benzoic acid;N-dodecyl-N-[5-hydroxy-6-[(2-methoxyphenyl)carbamoyl]naphthalen-1-yl]benzotriazole-2-carboxamide;methyl 2-[[4-hydroxy-3-[(2-methylphenyl)carbamoyl]naphthalen-1-yl]oxycarbonyl-[(4-methyl-5-sulfanylidenetetrazol-1-yl)methyl]amino]acetate;phenyl acetate?

The IUPAC name of 4-[3-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propylcarbamoyl]-4-hydroxy-8-(2-methylpropoxycarbonylamino)naphthalen-1-yl]sulfanylbutanoic acid;3-[3-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propylcarbamoyl]-4-hydroxy-8-(2-methylpropoxycarbonylamino)naphthalen-1-yl]sulfanylpropanoic acid;2-[3-carbamoyl-2-hydroxy-5-[[4-[2-(4-hydroxy-3-methylnaphthalen-1-yl)oxyethoxy]phenyl]diazenyl]-4-methyl-6-oxo-1-pyridinyl]benzoic acid;N-dodecyl-N-[5-hydroxy-6-[(2-methoxyphenyl)carbamoyl]naphthalen-1-yl]benzotriazole-2-carboxamide;methyl 2-[[4-hydroxy-3-[(2-methylphenyl)carbamoyl]naphthalen-1-yl]oxycarbonyl-[(4-methyl-5-sulfanylidenetetrazol-1-yl)methyl]amino]acetate;phenyl acetate (CID 161265881) is 4-[3-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propylcarbamoyl]-4-hydroxy-8-(2-methylpropoxycarbonylamino)naphthalen-1-yl]sulfanylbutanoic acid;3-[3-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propylcarbamoyl]-4-hydroxy-8-(2-methylpropoxycarbonylamino)naphthalen-1-yl]sulfanylpropanoic acid;2-[3-carbamoyl-2-hydroxy-5-[[4-[2-(4-hydroxy-3-methylnaphthalen-1-yl)oxyethoxy]phenyl]diazenyl]-4-methyl-6-oxo-1-pyridinyl]benzoic acid;N-dodecyl-N-[5-hydroxy-6-[(2-methoxyphenyl)carbamoyl]naphthalen-1-yl]benzotriazole-2-carboxamide;methyl 2-[[4-hydroxy-3-[(2-methylphenyl)carbamoyl]naphthalen-1-yl]oxycarbonyl-[(4-methyl-5-sulfanylidenetetrazol-1-yl)methyl]amino]acetate;phenyl acetate.

What is the SMILES notation for 4-[3-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propylcarbamoyl]-4-hydroxy-8-(2-methylpropoxycarbonylamino)naphthalen-1-yl]sulfanylbutanoic acid;3-[3-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propylcarbamoyl]-4-hydroxy-8-(2-methylpropoxycarbonylamino)naphthalen-1-yl]sulfanylpropanoic acid;2-[3-carbamoyl-2-hydroxy-5-[[4-[2-(4-hydroxy-3-methylnaphthalen-1-yl)oxyethoxy]phenyl]diazenyl]-4-methyl-6-oxo-1-pyridinyl]benzoic acid;N-dodecyl-N-[5-hydroxy-6-[(2-methoxyphenyl)carbamoyl]naphthalen-1-yl]benzotriazole-2-carboxamide;methyl 2-[[4-hydroxy-3-[(2-methylphenyl)carbamoyl]naphthalen-1-yl]oxycarbonyl-[(4-methyl-5-sulfanylidenetetrazol-1-yl)methyl]amino]acetate;phenyl acetate?

The canonical SMILES for 4-[3-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propylcarbamoyl]-4-hydroxy-8-(2-methylpropoxycarbonylamino)naphthalen-1-yl]sulfanylbutanoic acid;3-[3-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propylcarbamoyl]-4-hydroxy-8-(2-methylpropoxycarbonylamino)naphthalen-1-yl]sulfanylpropanoic acid;2-[3-carbamoyl-2-hydroxy-5-[[4-[2-(4-hydroxy-3-methylnaphthalen-1-yl)oxyethoxy]phenyl]diazenyl]-4-methyl-6-oxo-1-pyridinyl]benzoic acid;N-dodecyl-N-[5-hydroxy-6-[(2-methoxyphenyl)carbamoyl]naphthalen-1-yl]benzotriazole-2-carboxamide;methyl 2-[[4-hydroxy-3-[(2-methylphenyl)carbamoyl]naphthalen-1-yl]oxycarbonyl-[(4-methyl-5-sulfanylidenetetrazol-1-yl)methyl]amino]acetate;phenyl acetate is CC(=O)Oc1ccccc1.CCC(C)(C)c1ccc(OCCCNC(=O)c2cc(SCCC(=O)O)c3c(NC(=O)OCC(C)C)cccc3c2O)c(C(C)(C)CC)c1.CCC(C)(C)c1ccc(OCCCNC(=O)c2cc(SCCCC(=O)O)c3c(NC(=O)OCC(C)C)cccc3c2O)c(C(C)(C)CC)c1.CCCCCCCCCCCCN(C(=O)n1nc2ccccc2n1)c1cccc2c(O)c(C(=O)Nc3ccccc3OC)ccc12.COC(=O)CN(Cn1nnn(C)c1=S)C(=O)Oc1cc(C(=O)Nc2ccccc2C)c(O)c2ccccc12.Cc1cc(OCCOc2ccc(/N=N/c3c(C)c(C(N)=O)c(O)n(-c4ccccc4C(=O)O)c3=O)cc2)c2ccccc2c1O.

What is the InChIKey of 4-[3-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propylcarbamoyl]-4-hydroxy-8-(2-methylpropoxycarbonylamino)naphthalen-1-yl]sulfanylbutanoic acid;3-[3-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propylcarbamoyl]-4-hydroxy-8-(2-methylpropoxycarbonylamino)naphthalen-1-yl]sulfanylpropanoic acid;2-[3-carbamoyl-2-hydroxy-5-[[4-[2-(4-hydroxy-3-methylnaphthalen-1-yl)oxyethoxy]phenyl]diazenyl]-4-methyl-6-oxo-1-pyridinyl]benzoic acid;N-dodecyl-N-[5-hydroxy-6-[(2-methoxyphenyl)carbamoyl]naphthalen-1-yl]benzotriazole-2-carboxamide;methyl 2-[[4-hydroxy-3-[(2-methylphenyl)carbamoyl]naphthalen-1-yl]oxycarbonyl-[(4-methyl-5-sulfanylidenetetrazol-1-yl)methyl]amino]acetate;phenyl acetate?

The InChIKey is PVMKDHANWYNQTA-HEIPARQZSA-N. The full InChI is InChI=1S/C39H54N2O7S.C38H52N2O7S.C37H43N5O4.C33H28N4O8.C25H24N6O6S.C8H8O2/c1-9-38(5,6)26-17-18-31(29(22-26)39(7,8)10-2)47-20-13-19-40-36(45)28-23-32(49-21-12-16-33(42)43)34-27(35(28)44)14-11-15-30(34)41-37(46)48-24-25(3)4;1-9-37(5,6)25-15-16-30(28(21-25)38(7,8)10-2)46-19-12-18-39-35(44)27-22-31(48-20-17-32(41)42)33-26(34(27)43)13-11-14-29(33)40-36(45)47-23-24(3)4;1-3-4-5-6-7-8-9-10-11-16-26-41(37(45)42-39-30-19-12-13-20-31(30)40-42)33-22-17-18-28-27(33)24-25-29(35(28)43)36(44)38-32-21-14-15-23-34(32)46-2;1-18-17-26(22-7-3-4-8-23(22)29(18)38)45-16-15-44-21-13-11-20(12-14-21)35-36-28-19(2)27(30(34)39)31(40)37(32(28)41)25-10-6-5-9-24(25)33(42)43;1-15-8-4-7-11-19(15)26-23(34)18-12-20(16-9-5-6-10-17(16)22(18)33)37-25(35)30(13-21(32)36-3)14-31-24(38)29(2)27-28-31;1-7(9)10-8-5-3-2-4-6-8/h11,14-15,17-18,22-23,25,44H,9-10,12-13,16,19-21,24H2,1-8H3,(H,40,45)(H,41,46)(H,42,43);11,13-16,21-22,24,43H,9-10,12,17-20,23H2,1-8H3,(H,39,44)(H,40,45)(H,41,42);12-15,17-25,43H,3-11,16,26H2,1-2H3,(H,38,44);3-14,17,38,40H,15-16H2,1-2H3,(H2,34,39)(H,42,43);4-12,33H,13-14H2,1-3H3,(H,26,34);2-6H,1H3/b;;;36-35+;;.

What are the key properties of 4-[3-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propylcarbamoyl]-4-hydroxy-8-(2-methylpropoxycarbonylamino)naphthalen-1-yl]sulfanylbutanoic acid;3-[3-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propylcarbamoyl]-4-hydroxy-8-(2-methylpropoxycarbonylamino)naphthalen-1-yl]sulfanylpropanoic acid;2-[3-carbamoyl-2-hydroxy-5-[[4-[2-(4-hydroxy-3-methylnaphthalen-1-yl)oxyethoxy]phenyl]diazenyl]-4-methyl-6-oxo-1-pyridinyl]benzoic acid;N-dodecyl-N-[5-hydroxy-6-[(2-methoxyphenyl)carbamoyl]naphthalen-1-yl]benzotriazole-2-carboxamide;methyl 2-[[4-hydroxy-3-[(2-methylphenyl)carbamoyl]naphthalen-1-yl]oxycarbonyl-[(4-methyl-5-sulfanylidenetetrazol-1-yl)methyl]amino]acetate;phenyl acetate?

4-[3-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propylcarbamoyl]-4-hydroxy-8-(2-methylpropoxycarbonylamino)naphthalen-1-yl]sulfanylbutanoic acid;3-[3-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propylcarbamoyl]-4-hydroxy-8-(2-methylpropoxycarbonylamino)naphthalen-1-yl]sulfanylpropanoic acid;2-[3-carbamoyl-2-hydroxy-5-[[4-[2-(4-hydroxy-3-methylnaphthalen-1-yl)oxyethoxy]phenyl]diazenyl]-4-methyl-6-oxo-1-pyridinyl]benzoic acid;N-dodecyl-N-[5-hydroxy-6-[(2-methoxyphenyl)carbamoyl]naphthalen-1-yl]benzotriazole-2-carboxamide;methyl 2-[[4-hydroxy-3-[(2-methylphenyl)carbamoyl]naphthalen-1-yl]oxycarbonyl-[(4-methyl-5-sulfanylidenetetrazol-1-yl)methyl]amino]acetate;phenyl acetate has a molecular weight of 3278.95 g/mol, XLogP of 37.82, 68 rotatable bonds, 16 hydrogen bond donors, and 44 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propylcarbamoyl]-4-hydroxy-8-(2-methylpropoxycarbonylamino)naphthalen-1-yl]sulfanylbutanoic acid;3-[3-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propylcarbamoyl]-4-hydroxy-8-(2-methylpropoxycarbonylamino)naphthalen-1-yl]sulfanylpropanoic acid;2-[3-carbamoyl-2-hydroxy-5-[[4-[2-(4-hydroxy-3-methylnaphthalen-1-yl)oxyethoxy]phenyl]diazenyl]-4-methyl-6-oxo-1-pyridinyl]benzoic acid;N-dodecyl-N-[5-hydroxy-6-[(2-methoxyphenyl)carbamoyl]naphthalen-1-yl]benzotriazole-2-carboxamide;methyl 2-[[4-hydroxy-3-[(2-methylphenyl)carbamoyl]naphthalen-1-yl]oxycarbonyl-[(4-methyl-5-sulfanylidenetetrazol-1-yl)methyl]amino]acetate;phenyl acetate is sourced from PubChem (CID 161265881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).