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

C151H265N15O31S4 — CID 159475645

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

2-[4-[2-[4-[2-[3-[[3-[2-[4-[2-[4-[2-[6-(2-aminoethyldisulfanyl)hexanoyloxy]ethoxy]phenyl]propan-2-yl]phenoxy]ethoxy]-3-oxopropyl]-(5-hydroxypentyl)amino]propanoyloxy]ethoxy]phenyl]propan-2-yl]phenoxy]ethyl 6-methylsulfanylhexanoate;4-[3-[(3-butoxy-3-oxopropyl)-(5-hydroxypentyl)amino]propanoyloxy]butyl 3-[3-(4-methylpiperazin-1-yl)propylamino]propanoate;4-[3-[(3-butoxy-3-oxopropyl)-(5-hydroxypentyl)amino]propanoyloxy]butyl 3-(3-pyrrolidin-1-ylpropylamino)propanoate;ethyl 3-[3-(4-methylpiperazin-1-yl)propylamino]propanoate;ethyl 3-(3-pyrrolidin-1-ylpropylamino)propanoate;2-methylsulfanylethanamine (PubChem CID 159475645) has the molecular formula C151H265N15O31S4 and a molecular weight of 2915.12 g/mol. Its IUPAC name is 2-[4-[2-[4-[2-[3-[[3-[2-[4-[2-[4-[2-[6-(2-aminoethyldisulfanyl)hexanoyloxy]ethoxy]phenyl]propan-2-yl]phenoxy]ethoxy]-3-oxopropyl]-(5-hydroxypentyl)amino]propanoyloxy]ethoxy]phenyl]propan-2-yl]phenoxy]ethyl 6-methylsulfanylhexanoate;4-[3-[(3-butoxy-3-oxopropyl)-(5-hydroxypentyl)amino]propanoyloxy]butyl 3-[3-(4-methylpiperazin-1-yl)propylamino]propanoate;4-[3-[(3-butoxy-3-oxopropyl)-(5-hydroxypentyl)amino]propanoyloxy]butyl 3-(3-pyrrolidin-1-ylpropylamino)propanoate;ethyl 3-[3-(4-methylpiperazin-1-yl)propylamino]propanoate;ethyl 3-(3-pyrrolidin-1-ylpropylamino)propanoate;2-methylsulfanylethanamine.

Molecular Properties

• Compound Name: 2-[4-[2-[4-[2-[3-[[3-[2-[4-[2-[4-[2-[6-(2-aminoethyldisulfanyl)hexanoyloxy]ethoxy]phenyl]propan-2-yl]phenoxy]ethoxy]-3-oxopropyl]-(5-hydroxypentyl)amino]propanoyloxy]ethoxy]phenyl]propan-2-yl]phenoxy]ethyl 6-methylsulfanylhexanoate;4-[3-[(3-butoxy-3-oxopropyl)-(5-hydroxypentyl)amino]propanoyloxy]butyl 3-[3-(4-methylpiperazin-1-yl)propylamino]propanoate;4-[3-[(3-butoxy-3-oxopropyl)-(5-hydroxypentyl)amino]propanoyloxy]butyl 3-(3-pyrrolidin-1-ylpropylamino)propanoate;ethyl 3-[3-(4-methylpiperazin-1-yl)propylamino]propanoate;ethyl 3-(3-pyrrolidin-1-ylpropylamino)propanoate;2-methylsulfanylethanamine
• PubChem CID: 159475645
• Molecular Formula: C151H265N15O31S4
• Molecular Weight: 2915.12 g/mol
• Exact Mass: 2912.85
• IUPAC Name: 2-[4-[2-[4-[2-[3-[[3-[2-[4-[2-[4-[2-[6-(2-aminoethyldisulfanyl)hexanoyloxy]ethoxy]phenyl]propan-2-yl]phenoxy]ethoxy]-3-oxopropyl]-(5-hydroxypentyl)amino]propanoyloxy]ethoxy]phenyl]propan-2-yl]phenoxy]ethyl 6-methylsulfanylhexanoate;4-[3-[(3-butoxy-3-oxopropyl)-(5-hydroxypentyl)amino]propanoyloxy]butyl 3-[3-(4-methylpiperazin-1-yl)propylamino]propanoate;4-[3-[(3-butoxy-3-oxopropyl)-(5-hydroxypentyl)amino]propanoyloxy]butyl 3-(3-pyrrolidin-1-ylpropylamino)propanoate;ethyl 3-[3-(4-methylpiperazin-1-yl)propylamino]propanoate;ethyl 3-(3-pyrrolidin-1-ylpropylamino)propanoate;2-methylsulfanylethanamine
• SMILES: CCCCOC(=O)CCN(CCCCCO)CCC(=O)OCCCCOC(=O)CCNCCCN1CCCC1.CCCCOC(=O)CCN(CCCCCO)CCC(=O)OCCCCOC(=O)CCNCCCN1CCN(C)CC1.CCOC(=O)CCNCCCN1CCCC1.CCOC(=O)CCNCCCN1CCN(C)CC1.CSCCCCCC(=O)OCCOc1ccc(C(C)(C)c2ccc(OCCOC(=O)CCN(CCCCCO)CCC(=O)OCCOc3ccc(C(C)(C)c4ccc(OCCOC(=O)CCCCCSSCCN)cc4)cc3)cc2)cc1.CSCCN
• InChI: InChI=1S/C64H92N2O13S3.C30H58N4O7.C29H55N3O7.C13H27N3O2.C12H24N2O2.C3H9NS/c1-63(2,51-17-25-55(26-18-51)72-40-44-76-59(68)15-9-6-13-48-80-5)53-21-29-57(30-22-53)74-42-46-78-61(70)33-37-66(36-11-8-12-39-67)38-34-62(71)79-47-43-75-58-31-23-54(24-32-58)64(3,4)52-19-27-56(28-20-52)73-41-45-77-60(69)16-10-7-14-49-81-82-50-35-65;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;1-2-3-24-37-28(35)13-21-32(17-5-4-8-23-33)22-14-29(36)39-26-10-9-25-38-27(34)12-16-30-15-11-20-31-18-6-7-19-31;1-3-18-13(17)5-7-14-6-4-8-16-11-9-15(2)10-12-16;1-2-16-12(15)6-8-13-7-5-11-14-9-3-4-10-14;1-5-3-2-4/h17-32,67H,6-16,33-50,65H2,1-5H3;31,35H,3-27H2,1-2H3;30,33H,2-26H2,1H3;14H,3-12H2,1-2H3;13H,2-11H2,1H3;2-4H2,1H3
• InChIKey: LWIRHJSSNABBNT-UHFFFAOYSA-N
• XLogP: 18.25
• TPSA: 542.53 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 50
• Rotatable Bonds: 116
• Heavy Atoms: 201
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2915.12
LogP ≤ 5	18.25
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	50

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 2-[4-[2-[4-[2-[3-[[3-[2-[4-[2-[4-[2-[6-(2-aminoethyldisulfanyl)hexanoyloxy]ethoxy]phenyl]propan-2-yl]phenoxy]ethoxy]-3-oxopropyl]-(5-hydroxypentyl)amino]propanoyloxy]ethoxy]phenyl]propan-2-yl]phenoxy]ethyl 6-methylsulfanylhexanoate;4-[3-[(3-butoxy-3-oxopropyl)-(5-hydroxypentyl)amino]propanoyloxy]butyl 3-[3-(4-methylpiperazin-1-yl)propylamino]propanoate;4-[3-[(3-butoxy-3-oxopropyl)-(5-hydroxypentyl)amino]propanoyloxy]butyl 3-(3-pyrrolidin-1-ylpropylamino)propanoate;ethyl 3-[3-(4-methylpiperazin-1-yl)propylamino]propanoate;ethyl 3-(3-pyrrolidin-1-ylpropylamino)propanoate;2-methylsulfanylethanamine?

The IUPAC name of 2-[4-[2-[4-[2-[3-[[3-[2-[4-[2-[4-[2-[6-(2-aminoethyldisulfanyl)hexanoyloxy]ethoxy]phenyl]propan-2-yl]phenoxy]ethoxy]-3-oxopropyl]-(5-hydroxypentyl)amino]propanoyloxy]ethoxy]phenyl]propan-2-yl]phenoxy]ethyl 6-methylsulfanylhexanoate;4-[3-[(3-butoxy-3-oxopropyl)-(5-hydroxypentyl)amino]propanoyloxy]butyl 3-[3-(4-methylpiperazin-1-yl)propylamino]propanoate;4-[3-[(3-butoxy-3-oxopropyl)-(5-hydroxypentyl)amino]propanoyloxy]butyl 3-(3-pyrrolidin-1-ylpropylamino)propanoate;ethyl 3-[3-(4-methylpiperazin-1-yl)propylamino]propanoate;ethyl 3-(3-pyrrolidin-1-ylpropylamino)propanoate;2-methylsulfanylethanamine (CID 159475645) is 2-[4-[2-[4-[2-[3-[[3-[2-[4-[2-[4-[2-[6-(2-aminoethyldisulfanyl)hexanoyloxy]ethoxy]phenyl]propan-2-yl]phenoxy]ethoxy]-3-oxopropyl]-(5-hydroxypentyl)amino]propanoyloxy]ethoxy]phenyl]propan-2-yl]phenoxy]ethyl 6-methylsulfanylhexanoate;4-[3-[(3-butoxy-3-oxopropyl)-(5-hydroxypentyl)amino]propanoyloxy]butyl 3-[3-(4-methylpiperazin-1-yl)propylamino]propanoate;4-[3-[(3-butoxy-3-oxopropyl)-(5-hydroxypentyl)amino]propanoyloxy]butyl 3-(3-pyrrolidin-1-ylpropylamino)propanoate;ethyl 3-[3-(4-methylpiperazin-1-yl)propylamino]propanoate;ethyl 3-(3-pyrrolidin-1-ylpropylamino)propanoate;2-methylsulfanylethanamine.

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

The canonical SMILES for 2-[4-[2-[4-[2-[3-[[3-[2-[4-[2-[4-[2-[6-(2-aminoethyldisulfanyl)hexanoyloxy]ethoxy]phenyl]propan-2-yl]phenoxy]ethoxy]-3-oxopropyl]-(5-hydroxypentyl)amino]propanoyloxy]ethoxy]phenyl]propan-2-yl]phenoxy]ethyl 6-methylsulfanylhexanoate;4-[3-[(3-butoxy-3-oxopropyl)-(5-hydroxypentyl)amino]propanoyloxy]butyl 3-[3-(4-methylpiperazin-1-yl)propylamino]propanoate;4-[3-[(3-butoxy-3-oxopropyl)-(5-hydroxypentyl)amino]propanoyloxy]butyl 3-(3-pyrrolidin-1-ylpropylamino)propanoate;ethyl 3-[3-(4-methylpiperazin-1-yl)propylamino]propanoate;ethyl 3-(3-pyrrolidin-1-ylpropylamino)propanoate;2-methylsulfanylethanamine is CCCCOC(=O)CCN(CCCCCO)CCC(=O)OCCCCOC(=O)CCNCCCN1CCCC1.CCCCOC(=O)CCN(CCCCCO)CCC(=O)OCCCCOC(=O)CCNCCCN1CCN(C)CC1.CCOC(=O)CCNCCCN1CCCC1.CCOC(=O)CCNCCCN1CCN(C)CC1.CSCCCCCC(=O)OCCOc1ccc(C(C)(C)c2ccc(OCCOC(=O)CCN(CCCCCO)CCC(=O)OCCOc3ccc(C(C)(C)c4ccc(OCCOC(=O)CCCCCSSCCN)cc4)cc3)cc2)cc1.CSCCN.

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

The InChIKey is LWIRHJSSNABBNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H92N2O13S3.C30H58N4O7.C29H55N3O7.C13H27N3O2.C12H24N2O2.C3H9NS/c1-63(2,51-17-25-55(26-18-51)72-40-44-76-59(68)15-9-6-13-48-80-5)53-21-29-57(30-22-53)74-42-46-78-61(70)33-37-66(36-11-8-12-39-67)38-34-62(71)79-47-43-75-58-31-23-54(24-32-58)64(3,4)52-19-27-56(28-20-52)73-41-45-77-60(69)16-10-7-14-49-81-82-50-35-65;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;1-2-3-24-37-28(35)13-21-32(17-5-4-8-23-33)22-14-29(36)39-26-10-9-25-38-27(34)12-16-30-15-11-20-31-18-6-7-19-31;1-3-18-13(17)5-7-14-6-4-8-16-11-9-15(2)10-12-16;1-2-16-12(15)6-8-13-7-5-11-14-9-3-4-10-14;1-5-3-2-4/h17-32,67H,6-16,33-50,65H2,1-5H3;31,35H,3-27H2,1-2H3;30,33H,2-26H2,1H3;14H,3-12H2,1-2H3;13H,2-11H2,1H3;2-4H2,1H3.

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

2-[4-[2-[4-[2-[3-[[3-[2-[4-[2-[4-[2-[6-(2-aminoethyldisulfanyl)hexanoyloxy]ethoxy]phenyl]propan-2-yl]phenoxy]ethoxy]-3-oxopropyl]-(5-hydroxypentyl)amino]propanoyloxy]ethoxy]phenyl]propan-2-yl]phenoxy]ethyl 6-methylsulfanylhexanoate;4-[3-[(3-butoxy-3-oxopropyl)-(5-hydroxypentyl)amino]propanoyloxy]butyl 3-[3-(4-methylpiperazin-1-yl)propylamino]propanoate;4-[3-[(3-butoxy-3-oxopropyl)-(5-hydroxypentyl)amino]propanoyloxy]butyl 3-(3-pyrrolidin-1-ylpropylamino)propanoate;ethyl 3-[3-(4-methylpiperazin-1-yl)propylamino]propanoate;ethyl 3-(3-pyrrolidin-1-ylpropylamino)propanoate;2-methylsulfanylethanamine has a molecular weight of 2915.12 g/mol, XLogP of 18.25, 116 rotatable bonds, 9 hydrogen bond donors, and 50 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-[4-[2-[3-[[3-[2-[4-[2-[4-[2-[6-(2-aminoethyldisulfanyl)hexanoyloxy]ethoxy]phenyl]propan-2-yl]phenoxy]ethoxy]-3-oxopropyl]-(5-hydroxypentyl)amino]propanoyloxy]ethoxy]phenyl]propan-2-yl]phenoxy]ethyl 6-methylsulfanylhexanoate;4-[3-[(3-butoxy-3-oxopropyl)-(5-hydroxypentyl)amino]propanoyloxy]butyl 3-[3-(4-methylpiperazin-1-yl)propylamino]propanoate;4-[3-[(3-butoxy-3-oxopropyl)-(5-hydroxypentyl)amino]propanoyloxy]butyl 3-(3-pyrrolidin-1-ylpropylamino)propanoate;ethyl 3-[3-(4-methylpiperazin-1-yl)propylamino]propanoate;ethyl 3-(3-pyrrolidin-1-ylpropylamino)propanoate;2-methylsulfanylethanamine is sourced from PubChem (CID 159475645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).