sodium;N-(3-aminopropyl)-4-hydroxy-2-methoxy-5-(4-methylbenzoyl)benzenesulfonamide;butan-1-amine;2-[1-(butylamino)-4-[1-butyl-4-[1-[4-[4-carboxy-5-[3-[[4-hydroxy-2-methoxy-5-(4-methylbenzoyl)phenyl]sulfonylamino]propylcarbamoyl]-2,6,6-trimethyloctan-2-yl]-1-[3-[[4-hydroxy-2-methoxy-5-(4-methylbenzoyl)phenyl]sulfonylamino]propyl]-2,5-dioxopyrrolidin-3-yl]-2-methylpropan-2-yl]-2,5-dioxopyrrolidin-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]-6-carboxy-5-ethoxycarbonyl-4,4,8-trimethyl-8-(4-methyl-2,5-dioxooxolan-3-yl)nonanoate;ethanol;3-methyl-4-(2-methylbutan-2-yl)oxolane-2,5-dione

C130H188N9NaO36S3 — CID 160559318

About sodium;N-(3-aminopropyl)-4-hydroxy-2-methoxy-5-(4-methylbenzoyl)benzenesulfonamide;butan-1-amine;2-[1-(butylamino)-4-[1-butyl-4-[1-[4-[4-carboxy-5-[3-[[4-hydroxy-2-methoxy-5-(4-methylbenzoyl)phenyl]sulfonylamino]propylcarbamoyl]-2,6,6-trimethyloctan-2-yl]-1-[3-[[4-hydroxy-2-methoxy-5-(4-methylbenzoyl)phenyl]sulfonylamino]propyl]-2,5-dioxopyrrolidin-3-yl]-2-methylpropan-2-yl]-2,5-dioxopyrrolidin-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]-6-carboxy-5-ethoxycarbonyl-4,4,8-trimethyl-8-(4-methyl-2,5-dioxooxolan-3-yl)nonanoate;ethanol;3-methyl-4-(2-methylbutan-2-yl)oxolane-2,5-dione

sodium;N-(3-aminopropyl)-4-hydroxy-2-methoxy-5-(4-methylbenzoyl)benzenesulfonamide;butan-1-amine;2-[1-(butylamino)-4-[1-butyl-4-[1-[4-[4-carboxy-5-[3-[[4-hydroxy-2-methoxy-5-(4-methylbenzoyl)phenyl]sulfonylamino]propylcarbamoyl]-2,6,6-trimethyloctan-2-yl]-1-[3-[[4-hydroxy-2-methoxy-5-(4-methylbenzoyl)phenyl]sulfonylamino]propyl]-2,5-dioxopyrrolidin-3-yl]-2-methylpropan-2-yl]-2,5-dioxopyrrolidin-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]-6-carboxy-5-ethoxycarbonyl-4,4,8-trimethyl-8-(4-methyl-2,5-dioxooxolan-3-yl)nonanoate;ethanol;3-methyl-4-(2-methylbutan-2-yl)oxolane-2,5-dione (PubChem CID 160559318) has the molecular formula C130H188N9NaO36S3 and a molecular weight of 2572.15 g/mol. Its IUPAC name is sodium;N-(3-aminopropyl)-4-hydroxy-2-methoxy-5-(4-methylbenzoyl)benzenesulfonamide;butan-1-amine;2-[1-(butylamino)-4-[1-butyl-4-[1-[4-[4-carboxy-5-[3-[[4-hydroxy-2-methoxy-5-(4-methylbenzoyl)phenyl]sulfonylamino]propylcarbamoyl]-2,6,6-trimethyloctan-2-yl]-1-[3-[[4-hydroxy-2-methoxy-5-(4-methylbenzoyl)phenyl]sulfonylamino]propyl]-2,5-dioxopyrrolidin-3-yl]-2-methylpropan-2-yl]-2,5-dioxopyrrolidin-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]-6-carboxy-5-ethoxycarbonyl-4,4,8-trimethyl-8-(4-methyl-2,5-dioxooxolan-3-yl)nonanoate;ethanol;3-methyl-4-(2-methylbutan-2-yl)oxolane-2,5-dione.

Molecular Properties

• Compound Name: sodium;N-(3-aminopropyl)-4-hydroxy-2-methoxy-5-(4-methylbenzoyl)benzenesulfonamide;butan-1-amine;2-[1-(butylamino)-4-[1-butyl-4-[1-[4-[4-carboxy-5-[3-[[4-hydroxy-2-methoxy-5-(4-methylbenzoyl)phenyl]sulfonylamino]propylcarbamoyl]-2,6,6-trimethyloctan-2-yl]-1-[3-[[4-hydroxy-2-methoxy-5-(4-methylbenzoyl)phenyl]sulfonylamino]propyl]-2,5-dioxopyrrolidin-3-yl]-2-methylpropan-2-yl]-2,5-dioxopyrrolidin-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]-6-carboxy-5-ethoxycarbonyl-4,4,8-trimethyl-8-(4-methyl-2,5-dioxooxolan-3-yl)nonanoate;ethanol;3-methyl-4-(2-methylbutan-2-yl)oxolane-2,5-dione
• PubChem CID: 160559318
• Molecular Formula: C130H188N9NaO36S3
• Molecular Weight: 2572.15 g/mol
• Exact Mass: 2570.22
• IUPAC Name: sodium;N-(3-aminopropyl)-4-hydroxy-2-methoxy-5-(4-methylbenzoyl)benzenesulfonamide;butan-1-amine;2-[1-(butylamino)-4-[1-butyl-4-[1-[4-[4-carboxy-5-[3-[[4-hydroxy-2-methoxy-5-(4-methylbenzoyl)phenyl]sulfonylamino]propylcarbamoyl]-2,6,6-trimethyloctan-2-yl]-1-[3-[[4-hydroxy-2-methoxy-5-(4-methylbenzoyl)phenyl]sulfonylamino]propyl]-2,5-dioxopyrrolidin-3-yl]-2-methylpropan-2-yl]-2,5-dioxopyrrolidin-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]-6-carboxy-5-ethoxycarbonyl-4,4,8-trimethyl-8-(4-methyl-2,5-dioxooxolan-3-yl)nonanoate;ethanol;3-methyl-4-(2-methylbutan-2-yl)oxolane-2,5-dione
• SMILES: CCC(C)(C)C1C(=O)OC(=O)C1C.CCCCN.CCCCNC(=O)C(C(CC(C)(C)C(C(=O)OCC)C(CC(C)(C)C1C(=O)OC(=O)C1C)C(=O)O)C(=O)[O-])C(C)(C)CC1C(=O)N(CCCC)C(=O)C1C(C)(C)CC1C(=O)N(CCCNS(=O)(=O)c2cc(C(=O)c3ccc(C)cc3)c(O)cc2OC)C(=O)C1C(C)(C)CC(C(=O)O)C(C(=O)NCCCNS(=O)(=O)c1cc(C(=O)c2ccc(C)cc2)c(O)cc1OC)C(C)(C)CC.CCO.COc1cc(O)c(C(=O)c2ccc(C)cc2)cc1S(=O)(=O)NCCCN.[Na+]
• InChI: InChI=1S/C96H134N6O27S2.C18H22N2O5S.C10H16O3.C4H11N.C2H6O.Na/c1-22-26-38-97-80(108)73(63(86(115)116)51-96(18,19)76(89(120)128-25-4)64(87(117)118)52-92(10,11)71-55(7)88(119)129-90(71)121)93(12,13)48-60-74(83(111)101(81(60)109)42-27-23-2)94(14,15)49-61-75(84(112)102(82(61)110)43-29-41-100-131(124,125)70-45-59(66(104)47-68(70)127-21)78(106)57-36-32-54(6)33-37-57)95(16,17)50-62(85(113)114)72(91(8,9)24-3)79(107)98-39-28-40-99-130(122,123)69-44-58(65(103)46-67(69)126-20)77(105)56-34-30-53(5)31-35-56;1-12-4-6-13(7-5-12)18(22)14-10-17(16(25-2)11-15(14)21)26(23,24)20-9-3-8-19;1-5-10(3,4)7-6(2)8(11)13-9(7)12;1-2-3-4-5;1-2-3;/h30-37,44-47,55,60-64,71-76,99-100,103-104H,22-29,38-43,48-52H2,1-21H3,(H,97,108)(H,98,107)(H,113,114)(H,115,116)(H,117,118);4-7,10-11,20-21H,3,8-9,19H2,1-2H3;6-7H,5H2,1-4H3;2-5H2,1H3;3H,2H2,1H3;/q;;;;;+1/p-1
• InChIKey: QZCDUPVEGBJYRV-UHFFFAOYSA-M
• XLogP: 11.37
• TPSA: 711.10 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 36
• Rotatable Bonds: 63
• Heavy Atoms: 179
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2572.15
LogP ≤ 5	11.37
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	36

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of sodium;N-(3-aminopropyl)-4-hydroxy-2-methoxy-5-(4-methylbenzoyl)benzenesulfonamide;butan-1-amine;2-[1-(butylamino)-4-[1-butyl-4-[1-[4-[4-carboxy-5-[3-[[4-hydroxy-2-methoxy-5-(4-methylbenzoyl)phenyl]sulfonylamino]propylcarbamoyl]-2,6,6-trimethyloctan-2-yl]-1-[3-[[4-hydroxy-2-methoxy-5-(4-methylbenzoyl)phenyl]sulfonylamino]propyl]-2,5-dioxopyrrolidin-3-yl]-2-methylpropan-2-yl]-2,5-dioxopyrrolidin-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]-6-carboxy-5-ethoxycarbonyl-4,4,8-trimethyl-8-(4-methyl-2,5-dioxooxolan-3-yl)nonanoate;ethanol;3-methyl-4-(2-methylbutan-2-yl)oxolane-2,5-dione?

The IUPAC name of sodium;N-(3-aminopropyl)-4-hydroxy-2-methoxy-5-(4-methylbenzoyl)benzenesulfonamide;butan-1-amine;2-[1-(butylamino)-4-[1-butyl-4-[1-[4-[4-carboxy-5-[3-[[4-hydroxy-2-methoxy-5-(4-methylbenzoyl)phenyl]sulfonylamino]propylcarbamoyl]-2,6,6-trimethyloctan-2-yl]-1-[3-[[4-hydroxy-2-methoxy-5-(4-methylbenzoyl)phenyl]sulfonylamino]propyl]-2,5-dioxopyrrolidin-3-yl]-2-methylpropan-2-yl]-2,5-dioxopyrrolidin-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]-6-carboxy-5-ethoxycarbonyl-4,4,8-trimethyl-8-(4-methyl-2,5-dioxooxolan-3-yl)nonanoate;ethanol;3-methyl-4-(2-methylbutan-2-yl)oxolane-2,5-dione (CID 160559318) is sodium;N-(3-aminopropyl)-4-hydroxy-2-methoxy-5-(4-methylbenzoyl)benzenesulfonamide;butan-1-amine;2-[1-(butylamino)-4-[1-butyl-4-[1-[4-[4-carboxy-5-[3-[[4-hydroxy-2-methoxy-5-(4-methylbenzoyl)phenyl]sulfonylamino]propylcarbamoyl]-2,6,6-trimethyloctan-2-yl]-1-[3-[[4-hydroxy-2-methoxy-5-(4-methylbenzoyl)phenyl]sulfonylamino]propyl]-2,5-dioxopyrrolidin-3-yl]-2-methylpropan-2-yl]-2,5-dioxopyrrolidin-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]-6-carboxy-5-ethoxycarbonyl-4,4,8-trimethyl-8-(4-methyl-2,5-dioxooxolan-3-yl)nonanoate;ethanol;3-methyl-4-(2-methylbutan-2-yl)oxolane-2,5-dione.

What is the SMILES notation for sodium;N-(3-aminopropyl)-4-hydroxy-2-methoxy-5-(4-methylbenzoyl)benzenesulfonamide;butan-1-amine;2-[1-(butylamino)-4-[1-butyl-4-[1-[4-[4-carboxy-5-[3-[[4-hydroxy-2-methoxy-5-(4-methylbenzoyl)phenyl]sulfonylamino]propylcarbamoyl]-2,6,6-trimethyloctan-2-yl]-1-[3-[[4-hydroxy-2-methoxy-5-(4-methylbenzoyl)phenyl]sulfonylamino]propyl]-2,5-dioxopyrrolidin-3-yl]-2-methylpropan-2-yl]-2,5-dioxopyrrolidin-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]-6-carboxy-5-ethoxycarbonyl-4,4,8-trimethyl-8-(4-methyl-2,5-dioxooxolan-3-yl)nonanoate;ethanol;3-methyl-4-(2-methylbutan-2-yl)oxolane-2,5-dione?

The canonical SMILES for sodium;N-(3-aminopropyl)-4-hydroxy-2-methoxy-5-(4-methylbenzoyl)benzenesulfonamide;butan-1-amine;2-[1-(butylamino)-4-[1-butyl-4-[1-[4-[4-carboxy-5-[3-[[4-hydroxy-2-methoxy-5-(4-methylbenzoyl)phenyl]sulfonylamino]propylcarbamoyl]-2,6,6-trimethyloctan-2-yl]-1-[3-[[4-hydroxy-2-methoxy-5-(4-methylbenzoyl)phenyl]sulfonylamino]propyl]-2,5-dioxopyrrolidin-3-yl]-2-methylpropan-2-yl]-2,5-dioxopyrrolidin-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]-6-carboxy-5-ethoxycarbonyl-4,4,8-trimethyl-8-(4-methyl-2,5-dioxooxolan-3-yl)nonanoate;ethanol;3-methyl-4-(2-methylbutan-2-yl)oxolane-2,5-dione is CCC(C)(C)C1C(=O)OC(=O)C1C.CCCCN.CCCCNC(=O)C(C(CC(C)(C)C(C(=O)OCC)C(CC(C)(C)C1C(=O)OC(=O)C1C)C(=O)O)C(=O)[O-])C(C)(C)CC1C(=O)N(CCCC)C(=O)C1C(C)(C)CC1C(=O)N(CCCNS(=O)(=O)c2cc(C(=O)c3ccc(C)cc3)c(O)cc2OC)C(=O)C1C(C)(C)CC(C(=O)O)C(C(=O)NCCCNS(=O)(=O)c1cc(C(=O)c2ccc(C)cc2)c(O)cc1OC)C(C)(C)CC.CCO.COc1cc(O)c(C(=O)c2ccc(C)cc2)cc1S(=O)(=O)NCCCN.[Na+].

What is the InChIKey of sodium;N-(3-aminopropyl)-4-hydroxy-2-methoxy-5-(4-methylbenzoyl)benzenesulfonamide;butan-1-amine;2-[1-(butylamino)-4-[1-butyl-4-[1-[4-[4-carboxy-5-[3-[[4-hydroxy-2-methoxy-5-(4-methylbenzoyl)phenyl]sulfonylamino]propylcarbamoyl]-2,6,6-trimethyloctan-2-yl]-1-[3-[[4-hydroxy-2-methoxy-5-(4-methylbenzoyl)phenyl]sulfonylamino]propyl]-2,5-dioxopyrrolidin-3-yl]-2-methylpropan-2-yl]-2,5-dioxopyrrolidin-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]-6-carboxy-5-ethoxycarbonyl-4,4,8-trimethyl-8-(4-methyl-2,5-dioxooxolan-3-yl)nonanoate;ethanol;3-methyl-4-(2-methylbutan-2-yl)oxolane-2,5-dione?

The InChIKey is QZCDUPVEGBJYRV-UHFFFAOYSA-M. The full InChI is InChI=1S/C96H134N6O27S2.C18H22N2O5S.C10H16O3.C4H11N.C2H6O.Na/c1-22-26-38-97-80(108)73(63(86(115)116)51-96(18,19)76(89(120)128-25-4)64(87(117)118)52-92(10,11)71-55(7)88(119)129-90(71)121)93(12,13)48-60-74(83(111)101(81(60)109)42-27-23-2)94(14,15)49-61-75(84(112)102(82(61)110)43-29-41-100-131(124,125)70-45-59(66(104)47-68(70)127-21)78(106)57-36-32-54(6)33-37-57)95(16,17)50-62(85(113)114)72(91(8,9)24-3)79(107)98-39-28-40-99-130(122,123)69-44-58(65(103)46-67(69)126-20)77(105)56-34-30-53(5)31-35-56;1-12-4-6-13(7-5-12)18(22)14-10-17(16(25-2)11-15(14)21)26(23,24)20-9-3-8-19;1-5-10(3,4)7-6(2)8(11)13-9(7)12;1-2-3-4-5;1-2-3;/h30-37,44-47,55,60-64,71-76,99-100,103-104H,22-29,38-43,48-52H2,1-21H3,(H,97,108)(H,98,107)(H,113,114)(H,115,116)(H,117,118);4-7,10-11,20-21H,3,8-9,19H2,1-2H3;6-7H,5H2,1-4H3;2-5H2,1H3;3H,2H2,1H3;/q;;;;;+1/p-1.

What are the key properties of sodium;N-(3-aminopropyl)-4-hydroxy-2-methoxy-5-(4-methylbenzoyl)benzenesulfonamide;butan-1-amine;2-[1-(butylamino)-4-[1-butyl-4-[1-[4-[4-carboxy-5-[3-[[4-hydroxy-2-methoxy-5-(4-methylbenzoyl)phenyl]sulfonylamino]propylcarbamoyl]-2,6,6-trimethyloctan-2-yl]-1-[3-[[4-hydroxy-2-methoxy-5-(4-methylbenzoyl)phenyl]sulfonylamino]propyl]-2,5-dioxopyrrolidin-3-yl]-2-methylpropan-2-yl]-2,5-dioxopyrrolidin-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]-6-carboxy-5-ethoxycarbonyl-4,4,8-trimethyl-8-(4-methyl-2,5-dioxooxolan-3-yl)nonanoate;ethanol;3-methyl-4-(2-methylbutan-2-yl)oxolane-2,5-dione?

sodium;N-(3-aminopropyl)-4-hydroxy-2-methoxy-5-(4-methylbenzoyl)benzenesulfonamide;butan-1-amine;2-[1-(butylamino)-4-[1-butyl-4-[1-[4-[4-carboxy-5-[3-[[4-hydroxy-2-methoxy-5-(4-methylbenzoyl)phenyl]sulfonylamino]propylcarbamoyl]-2,6,6-trimethyloctan-2-yl]-1-[3-[[4-hydroxy-2-methoxy-5-(4-methylbenzoyl)phenyl]sulfonylamino]propyl]-2,5-dioxopyrrolidin-3-yl]-2-methylpropan-2-yl]-2,5-dioxopyrrolidin-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]-6-carboxy-5-ethoxycarbonyl-4,4,8-trimethyl-8-(4-methyl-2,5-dioxooxolan-3-yl)nonanoate;ethanol;3-methyl-4-(2-methylbutan-2-yl)oxolane-2,5-dione has a molecular weight of 2572.15 g/mol, XLogP of 11.37, 63 rotatable bonds, 13 hydrogen bond donors, and 36 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;N-(3-aminopropyl)-4-hydroxy-2-methoxy-5-(4-methylbenzoyl)benzenesulfonamide;butan-1-amine;2-[1-(butylamino)-4-[1-butyl-4-[1-[4-[4-carboxy-5-[3-[[4-hydroxy-2-methoxy-5-(4-methylbenzoyl)phenyl]sulfonylamino]propylcarbamoyl]-2,6,6-trimethyloctan-2-yl]-1-[3-[[4-hydroxy-2-methoxy-5-(4-methylbenzoyl)phenyl]sulfonylamino]propyl]-2,5-dioxopyrrolidin-3-yl]-2-methylpropan-2-yl]-2,5-dioxopyrrolidin-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]-6-carboxy-5-ethoxycarbonyl-4,4,8-trimethyl-8-(4-methyl-2,5-dioxooxolan-3-yl)nonanoate;ethanol;3-methyl-4-(2-methylbutan-2-yl)oxolane-2,5-dione is sourced from PubChem (CID 160559318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).