4-[3-[(3-butoxy-3-oxopropyl)-(5-hydroxypentyl)amino]propanoyloxy]butyl 3-[3-(4-methylpiperazin-1-yl)propylamino]propanoate;2-[4-[2-[4-[2-[3-[(3-ethoxy-3-oxopropyl)-(5-hydroxypentyl)amino]propanoyloxy]ethoxy]phenyl]propan-2-yl]phenoxy]ethyl 6-(2-aminoethyldisulfanyl)hexanoate;2-[4-[2-(4-ethoxyphenyl)propan-2-yl]phenoxy]ethyl 6-(2-aminoethyldisulfanyl)hexanoate;ethyl 3-[3-(4-methylpiperazin-1-yl)propylamino]propanoate

C110H186N10O22S4 — CID 159576781

About 4-[3-[(3-butoxy-3-oxopropyl)-(5-hydroxypentyl)amino]propanoyloxy]butyl 3-[3-(4-methylpiperazin-1-yl)propylamino]propanoate;2-[4-[2-[4-[2-[3-[(3-ethoxy-3-oxopropyl)-(5-hydroxypentyl)amino]propanoyloxy]ethoxy]phenyl]propan-2-yl]phenoxy]ethyl 6-(2-aminoethyldisulfanyl)hexanoate;2-[4-[2-(4-ethoxyphenyl)propan-2-yl]phenoxy]ethyl 6-(2-aminoethyldisulfanyl)hexanoate;ethyl 3-[3-(4-methylpiperazin-1-yl)propylamino]propanoate

4-[3-[(3-butoxy-3-oxopropyl)-(5-hydroxypentyl)amino]propanoyloxy]butyl 3-[3-(4-methylpiperazin-1-yl)propylamino]propanoate;2-[4-[2-[4-[2-[3-[(3-ethoxy-3-oxopropyl)-(5-hydroxypentyl)amino]propanoyloxy]ethoxy]phenyl]propan-2-yl]phenoxy]ethyl 6-(2-aminoethyldisulfanyl)hexanoate;2-[4-[2-(4-ethoxyphenyl)propan-2-yl]phenoxy]ethyl 6-(2-aminoethyldisulfanyl)hexanoate;ethyl 3-[3-(4-methylpiperazin-1-yl)propylamino]propanoate (PubChem CID 159576781) has the molecular formula C110H186N10O22S4 and a molecular weight of 2129.01 g/mol. Its IUPAC name is 4-[3-[(3-butoxy-3-oxopropyl)-(5-hydroxypentyl)amino]propanoyloxy]butyl 3-[3-(4-methylpiperazin-1-yl)propylamino]propanoate;2-[4-[2-[4-[2-[3-[(3-ethoxy-3-oxopropyl)-(5-hydroxypentyl)amino]propanoyloxy]ethoxy]phenyl]propan-2-yl]phenoxy]ethyl 6-(2-aminoethyldisulfanyl)hexanoate;2-[4-[2-(4-ethoxyphenyl)propan-2-yl]phenoxy]ethyl 6-(2-aminoethyldisulfanyl)hexanoate;ethyl 3-[3-(4-methylpiperazin-1-yl)propylamino]propanoate.

Molecular Properties

• Compound Name: 4-[3-[(3-butoxy-3-oxopropyl)-(5-hydroxypentyl)amino]propanoyloxy]butyl 3-[3-(4-methylpiperazin-1-yl)propylamino]propanoate;2-[4-[2-[4-[2-[3-[(3-ethoxy-3-oxopropyl)-(5-hydroxypentyl)amino]propanoyloxy]ethoxy]phenyl]propan-2-yl]phenoxy]ethyl 6-(2-aminoethyldisulfanyl)hexanoate;2-[4-[2-(4-ethoxyphenyl)propan-2-yl]phenoxy]ethyl 6-(2-aminoethyldisulfanyl)hexanoate;ethyl 3-[3-(4-methylpiperazin-1-yl)propylamino]propanoate
• PubChem CID: 159576781
• Molecular Formula: C110H186N10O22S4
• Molecular Weight: 2129.01 g/mol
• Exact Mass: 2127.26
• IUPAC Name: 4-[3-[(3-butoxy-3-oxopropyl)-(5-hydroxypentyl)amino]propanoyloxy]butyl 3-[3-(4-methylpiperazin-1-yl)propylamino]propanoate;2-[4-[2-[4-[2-[3-[(3-ethoxy-3-oxopropyl)-(5-hydroxypentyl)amino]propanoyloxy]ethoxy]phenyl]propan-2-yl]phenoxy]ethyl 6-(2-aminoethyldisulfanyl)hexanoate;2-[4-[2-(4-ethoxyphenyl)propan-2-yl]phenoxy]ethyl 6-(2-aminoethyldisulfanyl)hexanoate;ethyl 3-[3-(4-methylpiperazin-1-yl)propylamino]propanoate
• SMILES: CCCCOC(=O)CCN(CCCCCO)CCC(=O)OCCCCOC(=O)CCNCCCN1CCN(C)CC1.CCOC(=O)CCN(CCCCCO)CCC(=O)OCCOc1ccc(C(C)(C)c2ccc(OCCOC(=O)CCCCCSSCCN)cc2)cc1.CCOC(=O)CCNCCCN1CCN(C)CC1.CCOc1ccc(C(C)(C)c2ccc(OCCOC(=O)CCCCCSSCCN)cc2)cc1
• InChI: InChI=1S/C40H62N2O9S2.C30H58N4O7.C27H39NO4S2.C13H27N3O2/c1-4-47-38(45)20-24-42(23-8-6-9-26-43)25-21-39(46)51-30-28-49-36-18-14-34(15-19-36)40(2,3)33-12-16-35(17-13-33)48-27-29-50-37(44)11-7-5-10-31-52-53-32-22-41;1-3-4-25-39-29(37)12-18-33(16-6-5-7-24-35)19-13-30(38)41-27-9-8-26-40-28(36)11-15-31-14-10-17-34-22-20-32(2)21-23-34;1-4-30-24-13-9-22(10-14-24)27(2,3)23-11-15-25(16-12-23)31-18-19-32-26(29)8-6-5-7-20-33-34-21-17-28;1-3-18-13(17)5-7-14-6-4-8-16-11-9-15(2)10-12-16/h12-19,43H,4-11,20-32,41H2,1-3H3;31,35H,3-27H2,1-2H3;9-16H,4-8,17-21,28H2,1-3H3;14H,3-12H2,1-2H3
• InChIKey: MIMUBVAZXAMFOH-UHFFFAOYSA-N
• XLogP: 15.02
• TPSA: 383.32 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 36
• Rotatable Bonds: 82
• Heavy Atoms: 146
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2129.01
LogP ≤ 5	15.02
H-Bond Donors ≤ 5	6
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': 'disulphide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[3-[(3-butoxy-3-oxopropyl)-(5-hydroxypentyl)amino]propanoyloxy]butyl 3-[3-(4-methylpiperazin-1-yl)propylamino]propanoate;2-[4-[2-[4-[2-[3-[(3-ethoxy-3-oxopropyl)-(5-hydroxypentyl)amino]propanoyloxy]ethoxy]phenyl]propan-2-yl]phenoxy]ethyl 6-(2-aminoethyldisulfanyl)hexanoate;2-[4-[2-(4-ethoxyphenyl)propan-2-yl]phenoxy]ethyl 6-(2-aminoethyldisulfanyl)hexanoate;ethyl 3-[3-(4-methylpiperazin-1-yl)propylamino]propanoate?

The IUPAC name of 4-[3-[(3-butoxy-3-oxopropyl)-(5-hydroxypentyl)amino]propanoyloxy]butyl 3-[3-(4-methylpiperazin-1-yl)propylamino]propanoate;2-[4-[2-[4-[2-[3-[(3-ethoxy-3-oxopropyl)-(5-hydroxypentyl)amino]propanoyloxy]ethoxy]phenyl]propan-2-yl]phenoxy]ethyl 6-(2-aminoethyldisulfanyl)hexanoate;2-[4-[2-(4-ethoxyphenyl)propan-2-yl]phenoxy]ethyl 6-(2-aminoethyldisulfanyl)hexanoate;ethyl 3-[3-(4-methylpiperazin-1-yl)propylamino]propanoate (CID 159576781) is 4-[3-[(3-butoxy-3-oxopropyl)-(5-hydroxypentyl)amino]propanoyloxy]butyl 3-[3-(4-methylpiperazin-1-yl)propylamino]propanoate;2-[4-[2-[4-[2-[3-[(3-ethoxy-3-oxopropyl)-(5-hydroxypentyl)amino]propanoyloxy]ethoxy]phenyl]propan-2-yl]phenoxy]ethyl 6-(2-aminoethyldisulfanyl)hexanoate;2-[4-[2-(4-ethoxyphenyl)propan-2-yl]phenoxy]ethyl 6-(2-aminoethyldisulfanyl)hexanoate;ethyl 3-[3-(4-methylpiperazin-1-yl)propylamino]propanoate.

What is the SMILES notation for 4-[3-[(3-butoxy-3-oxopropyl)-(5-hydroxypentyl)amino]propanoyloxy]butyl 3-[3-(4-methylpiperazin-1-yl)propylamino]propanoate;2-[4-[2-[4-[2-[3-[(3-ethoxy-3-oxopropyl)-(5-hydroxypentyl)amino]propanoyloxy]ethoxy]phenyl]propan-2-yl]phenoxy]ethyl 6-(2-aminoethyldisulfanyl)hexanoate;2-[4-[2-(4-ethoxyphenyl)propan-2-yl]phenoxy]ethyl 6-(2-aminoethyldisulfanyl)hexanoate;ethyl 3-[3-(4-methylpiperazin-1-yl)propylamino]propanoate?

The canonical SMILES for 4-[3-[(3-butoxy-3-oxopropyl)-(5-hydroxypentyl)amino]propanoyloxy]butyl 3-[3-(4-methylpiperazin-1-yl)propylamino]propanoate;2-[4-[2-[4-[2-[3-[(3-ethoxy-3-oxopropyl)-(5-hydroxypentyl)amino]propanoyloxy]ethoxy]phenyl]propan-2-yl]phenoxy]ethyl 6-(2-aminoethyldisulfanyl)hexanoate;2-[4-[2-(4-ethoxyphenyl)propan-2-yl]phenoxy]ethyl 6-(2-aminoethyldisulfanyl)hexanoate;ethyl 3-[3-(4-methylpiperazin-1-yl)propylamino]propanoate is CCCCOC(=O)CCN(CCCCCO)CCC(=O)OCCCCOC(=O)CCNCCCN1CCN(C)CC1.CCOC(=O)CCN(CCCCCO)CCC(=O)OCCOc1ccc(C(C)(C)c2ccc(OCCOC(=O)CCCCCSSCCN)cc2)cc1.CCOC(=O)CCNCCCN1CCN(C)CC1.CCOc1ccc(C(C)(C)c2ccc(OCCOC(=O)CCCCCSSCCN)cc2)cc1.

What is the InChIKey of 4-[3-[(3-butoxy-3-oxopropyl)-(5-hydroxypentyl)amino]propanoyloxy]butyl 3-[3-(4-methylpiperazin-1-yl)propylamino]propanoate;2-[4-[2-[4-[2-[3-[(3-ethoxy-3-oxopropyl)-(5-hydroxypentyl)amino]propanoyloxy]ethoxy]phenyl]propan-2-yl]phenoxy]ethyl 6-(2-aminoethyldisulfanyl)hexanoate;2-[4-[2-(4-ethoxyphenyl)propan-2-yl]phenoxy]ethyl 6-(2-aminoethyldisulfanyl)hexanoate;ethyl 3-[3-(4-methylpiperazin-1-yl)propylamino]propanoate?

The InChIKey is MIMUBVAZXAMFOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H62N2O9S2.C30H58N4O7.C27H39NO4S2.C13H27N3O2/c1-4-47-38(45)20-24-42(23-8-6-9-26-43)25-21-39(46)51-30-28-49-36-18-14-34(15-19-36)40(2,3)33-12-16-35(17-13-33)48-27-29-50-37(44)11-7-5-10-31-52-53-32-22-41;1-3-4-25-39-29(37)12-18-33(16-6-5-7-24-35)19-13-30(38)41-27-9-8-26-40-28(36)11-15-31-14-10-17-34-22-20-32(2)21-23-34;1-4-30-24-13-9-22(10-14-24)27(2,3)23-11-15-25(16-12-23)31-18-19-32-26(29)8-6-5-7-20-33-34-21-17-28;1-3-18-13(17)5-7-14-6-4-8-16-11-9-15(2)10-12-16/h12-19,43H,4-11,20-32,41H2,1-3H3;31,35H,3-27H2,1-2H3;9-16H,4-8,17-21,28H2,1-3H3;14H,3-12H2,1-2H3.

What are the key properties of 4-[3-[(3-butoxy-3-oxopropyl)-(5-hydroxypentyl)amino]propanoyloxy]butyl 3-[3-(4-methylpiperazin-1-yl)propylamino]propanoate;2-[4-[2-[4-[2-[3-[(3-ethoxy-3-oxopropyl)-(5-hydroxypentyl)amino]propanoyloxy]ethoxy]phenyl]propan-2-yl]phenoxy]ethyl 6-(2-aminoethyldisulfanyl)hexanoate;2-[4-[2-(4-ethoxyphenyl)propan-2-yl]phenoxy]ethyl 6-(2-aminoethyldisulfanyl)hexanoate;ethyl 3-[3-(4-methylpiperazin-1-yl)propylamino]propanoate?

4-[3-[(3-butoxy-3-oxopropyl)-(5-hydroxypentyl)amino]propanoyloxy]butyl 3-[3-(4-methylpiperazin-1-yl)propylamino]propanoate;2-[4-[2-[4-[2-[3-[(3-ethoxy-3-oxopropyl)-(5-hydroxypentyl)amino]propanoyloxy]ethoxy]phenyl]propan-2-yl]phenoxy]ethyl 6-(2-aminoethyldisulfanyl)hexanoate;2-[4-[2-(4-ethoxyphenyl)propan-2-yl]phenoxy]ethyl 6-(2-aminoethyldisulfanyl)hexanoate;ethyl 3-[3-(4-methylpiperazin-1-yl)propylamino]propanoate has a molecular weight of 2129.01 g/mol, XLogP of 15.02, 82 rotatable bonds, 6 hydrogen bond donors, and 36 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[(3-butoxy-3-oxopropyl)-(5-hydroxypentyl)amino]propanoyloxy]butyl 3-[3-(4-methylpiperazin-1-yl)propylamino]propanoate;2-[4-[2-[4-[2-[3-[(3-ethoxy-3-oxopropyl)-(5-hydroxypentyl)amino]propanoyloxy]ethoxy]phenyl]propan-2-yl]phenoxy]ethyl 6-(2-aminoethyldisulfanyl)hexanoate;2-[4-[2-(4-ethoxyphenyl)propan-2-yl]phenoxy]ethyl 6-(2-aminoethyldisulfanyl)hexanoate;ethyl 3-[3-(4-methylpiperazin-1-yl)propylamino]propanoate is sourced from PubChem (CID 159576781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).