2-[3-[2-[3-[2-[3-[3-[bis[3-[2-[3-[2-[bis[3-[2-(2-methyl-3-methylsulfanylpropanoyl)oxyethoxy]-3-oxopropyl]amino]ethylsulfanyl]-2-methylpropanoyl]oxyethoxy]-3-oxopropyl]amino]propyl-[3-(dimethylamino)propyl]amino]propanoyloxy]ethoxy]-2-methyl-3-oxopropyl]sulfanylethyl-[3-[2-(2-methyl-3-methylsulfanylpropanoyl)oxyethoxy]-3-oxopropyl]amino]propanoyloxy]ethyl 2-methyl-3-methylsulfanylpropanoate

C101H174N6O36S9 — CID 170213867

About 2-[3-[2-[3-[2-[3-[3-[bis[3-[2-[3-[2-[bis[3-[2-(2-methyl-3-methylsulfanylpropanoyl)oxyethoxy]-3-oxopropyl]amino]ethylsulfanyl]-2-methylpropanoyl]oxyethoxy]-3-oxopropyl]amino]propyl-[3-(dimethylamino)propyl]amino]propanoyloxy]ethoxy]-2-methyl-3-oxopropyl]sulfanylethyl-[3-[2-(2-methyl-3-methylsulfanylpropanoyl)oxyethoxy]-3-oxopropyl]amino]propanoyloxy]ethyl 2-methyl-3-methylsulfanylpropanoate

2-[3-[2-[3-[2-[3-[3-[bis[3-[2-[3-[2-[bis[3-[2-(2-methyl-3-methylsulfanylpropanoyl)oxyethoxy]-3-oxopropyl]amino]ethylsulfanyl]-2-methylpropanoyl]oxyethoxy]-3-oxopropyl]amino]propyl-[3-(dimethylamino)propyl]amino]propanoyloxy]ethoxy]-2-methyl-3-oxopropyl]sulfanylethyl-[3-[2-(2-methyl-3-methylsulfanylpropanoyl)oxyethoxy]-3-oxopropyl]amino]propanoyloxy]ethyl 2-methyl-3-methylsulfanylpropanoate (PubChem CID 170213867) has the molecular formula C101H174N6O36S9 and a molecular weight of 2337.11 g/mol. Its IUPAC name is 2-[3-[2-[3-[2-[3-[3-[bis[3-[2-[3-[2-[bis[3-[2-(2-methyl-3-methylsulfanylpropanoyl)oxyethoxy]-3-oxopropyl]amino]ethylsulfanyl]-2-methylpropanoyl]oxyethoxy]-3-oxopropyl]amino]propyl-[3-(dimethylamino)propyl]amino]propanoyloxy]ethoxy]-2-methyl-3-oxopropyl]sulfanylethyl-[3-[2-(2-methyl-3-methylsulfanylpropanoyl)oxyethoxy]-3-oxopropyl]amino]propanoyloxy]ethyl 2-methyl-3-methylsulfanylpropanoate.

Molecular Properties

• Compound Name: 2-[3-[2-[3-[2-[3-[3-[bis[3-[2-[3-[2-[bis[3-[2-(2-methyl-3-methylsulfanylpropanoyl)oxyethoxy]-3-oxopropyl]amino]ethylsulfanyl]-2-methylpropanoyl]oxyethoxy]-3-oxopropyl]amino]propyl-[3-(dimethylamino)propyl]amino]propanoyloxy]ethoxy]-2-methyl-3-oxopropyl]sulfanylethyl-[3-[2-(2-methyl-3-methylsulfanylpropanoyl)oxyethoxy]-3-oxopropyl]amino]propanoyloxy]ethyl 2-methyl-3-methylsulfanylpropanoate
• PubChem CID: 170213867
• Molecular Formula: C101H174N6O36S9
• Molecular Weight: 2337.11 g/mol
• Exact Mass: 2334.95
• IUPAC Name: 2-[3-[2-[3-[2-[3-[3-[bis[3-[2-[3-[2-[bis[3-[2-(2-methyl-3-methylsulfanylpropanoyl)oxyethoxy]-3-oxopropyl]amino]ethylsulfanyl]-2-methylpropanoyl]oxyethoxy]-3-oxopropyl]amino]propyl-[3-(dimethylamino)propyl]amino]propanoyloxy]ethoxy]-2-methyl-3-oxopropyl]sulfanylethyl-[3-[2-(2-methyl-3-methylsulfanylpropanoyl)oxyethoxy]-3-oxopropyl]amino]propanoyloxy]ethyl 2-methyl-3-methylsulfanylpropanoate
• SMILES: CSCC(C)C(=O)OCCOC(=O)CCN(CCSCC(C)C(=O)OCCOC(=O)CCN(CCCN(C)C)CCCN(CCC(=O)OCCOC(=O)C(C)CSCCN(CCC(=O)OCCOC(=O)C(C)CSC)CCC(=O)OCCOC(=O)C(C)CSC)CCC(=O)OCCOC(=O)C(C)CSCCN(CCC(=O)OCCOC(=O)C(C)CSC)CCC(=O)OCCOC(=O)C(C)CSC)CCC(=O)OCCOC(=O)C(C)CSC
• InChI: InChI=1S/C101H174N6O36S9/c1-75(66-144-12)93(117)135-54-45-129-87(111)23-36-105(37-24-88(112)130-46-55-136-94(118)76(2)67-145-13)42-63-150-72-81(7)99(123)141-60-51-126-84(108)20-33-103(30-18-29-102(10)11)31-19-32-104(34-21-85(109)127-52-61-142-100(124)82(8)73-151-64-43-106(38-25-89(113)131-47-56-137-95(119)77(3)68-146-14)39-26-90(114)132-48-57-138-96(120)78(4)69-147-15)35-22-86(110)128-53-62-143-101(125)83(9)74-152-65-44-107(40-27-91(115)133-49-58-139-97(121)79(5)70-148-16)41-28-92(116)134-50-59-140-98(122)80(6)71-149-17/h75-83H,18-74H2,1-17H3
• InChIKey: ZEVRTYXTLABZTC-UHFFFAOYSA-N
• XLogP: 8.23
• TPSA: 492.84 Ų
• H-Bond Acceptors: 51
• Rotatable Bonds: 98
• Heavy Atoms: 152
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2337.11
LogP ≤ 5	8.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	51

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-[3-[2-[3-[3-[bis[3-[2-[3-[2-[bis[3-[2-(2-methyl-3-methylsulfanylpropanoyl)oxyethoxy]-3-oxopropyl]amino]ethylsulfanyl]-2-methylpropanoyl]oxyethoxy]-3-oxopropyl]amino]propyl-[3-(dimethylamino)propyl]amino]propanoyloxy]ethoxy]-2-methyl-3-oxopropyl]sulfanylethyl-[3-[2-(2-methyl-3-methylsulfanylpropanoyl)oxyethoxy]-3-oxopropyl]amino]propanoyloxy]ethyl 2-methyl-3-methylsulfanylpropanoate?

The IUPAC name of 2-[3-[2-[3-[2-[3-[3-[bis[3-[2-[3-[2-[bis[3-[2-(2-methyl-3-methylsulfanylpropanoyl)oxyethoxy]-3-oxopropyl]amino]ethylsulfanyl]-2-methylpropanoyl]oxyethoxy]-3-oxopropyl]amino]propyl-[3-(dimethylamino)propyl]amino]propanoyloxy]ethoxy]-2-methyl-3-oxopropyl]sulfanylethyl-[3-[2-(2-methyl-3-methylsulfanylpropanoyl)oxyethoxy]-3-oxopropyl]amino]propanoyloxy]ethyl 2-methyl-3-methylsulfanylpropanoate (CID 170213867) is 2-[3-[2-[3-[2-[3-[3-[bis[3-[2-[3-[2-[bis[3-[2-(2-methyl-3-methylsulfanylpropanoyl)oxyethoxy]-3-oxopropyl]amino]ethylsulfanyl]-2-methylpropanoyl]oxyethoxy]-3-oxopropyl]amino]propyl-[3-(dimethylamino)propyl]amino]propanoyloxy]ethoxy]-2-methyl-3-oxopropyl]sulfanylethyl-[3-[2-(2-methyl-3-methylsulfanylpropanoyl)oxyethoxy]-3-oxopropyl]amino]propanoyloxy]ethyl 2-methyl-3-methylsulfanylpropanoate.

What is the SMILES notation for 2-[3-[2-[3-[2-[3-[3-[bis[3-[2-[3-[2-[bis[3-[2-(2-methyl-3-methylsulfanylpropanoyl)oxyethoxy]-3-oxopropyl]amino]ethylsulfanyl]-2-methylpropanoyl]oxyethoxy]-3-oxopropyl]amino]propyl-[3-(dimethylamino)propyl]amino]propanoyloxy]ethoxy]-2-methyl-3-oxopropyl]sulfanylethyl-[3-[2-(2-methyl-3-methylsulfanylpropanoyl)oxyethoxy]-3-oxopropyl]amino]propanoyloxy]ethyl 2-methyl-3-methylsulfanylpropanoate?

The canonical SMILES for 2-[3-[2-[3-[2-[3-[3-[bis[3-[2-[3-[2-[bis[3-[2-(2-methyl-3-methylsulfanylpropanoyl)oxyethoxy]-3-oxopropyl]amino]ethylsulfanyl]-2-methylpropanoyl]oxyethoxy]-3-oxopropyl]amino]propyl-[3-(dimethylamino)propyl]amino]propanoyloxy]ethoxy]-2-methyl-3-oxopropyl]sulfanylethyl-[3-[2-(2-methyl-3-methylsulfanylpropanoyl)oxyethoxy]-3-oxopropyl]amino]propanoyloxy]ethyl 2-methyl-3-methylsulfanylpropanoate is CSCC(C)C(=O)OCCOC(=O)CCN(CCSCC(C)C(=O)OCCOC(=O)CCN(CCCN(C)C)CCCN(CCC(=O)OCCOC(=O)C(C)CSCCN(CCC(=O)OCCOC(=O)C(C)CSC)CCC(=O)OCCOC(=O)C(C)CSC)CCC(=O)OCCOC(=O)C(C)CSCCN(CCC(=O)OCCOC(=O)C(C)CSC)CCC(=O)OCCOC(=O)C(C)CSC)CCC(=O)OCCOC(=O)C(C)CSC.

What is the InChIKey of 2-[3-[2-[3-[2-[3-[3-[bis[3-[2-[3-[2-[bis[3-[2-(2-methyl-3-methylsulfanylpropanoyl)oxyethoxy]-3-oxopropyl]amino]ethylsulfanyl]-2-methylpropanoyl]oxyethoxy]-3-oxopropyl]amino]propyl-[3-(dimethylamino)propyl]amino]propanoyloxy]ethoxy]-2-methyl-3-oxopropyl]sulfanylethyl-[3-[2-(2-methyl-3-methylsulfanylpropanoyl)oxyethoxy]-3-oxopropyl]amino]propanoyloxy]ethyl 2-methyl-3-methylsulfanylpropanoate?

The InChIKey is ZEVRTYXTLABZTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C101H174N6O36S9/c1-75(66-144-12)93(117)135-54-45-129-87(111)23-36-105(37-24-88(112)130-46-55-136-94(118)76(2)67-145-13)42-63-150-72-81(7)99(123)141-60-51-126-84(108)20-33-103(30-18-29-102(10)11)31-19-32-104(34-21-85(109)127-52-61-142-100(124)82(8)73-151-64-43-106(38-25-89(113)131-47-56-137-95(119)77(3)68-146-14)39-26-90(114)132-48-57-138-96(120)78(4)69-147-15)35-22-86(110)128-53-62-143-101(125)83(9)74-152-65-44-107(40-27-91(115)133-49-58-139-97(121)79(5)70-148-16)41-28-92(116)134-50-59-140-98(122)80(6)71-149-17/h75-83H,18-74H2,1-17H3.

What are the key properties of 2-[3-[2-[3-[2-[3-[3-[bis[3-[2-[3-[2-[bis[3-[2-(2-methyl-3-methylsulfanylpropanoyl)oxyethoxy]-3-oxopropyl]amino]ethylsulfanyl]-2-methylpropanoyl]oxyethoxy]-3-oxopropyl]amino]propyl-[3-(dimethylamino)propyl]amino]propanoyloxy]ethoxy]-2-methyl-3-oxopropyl]sulfanylethyl-[3-[2-(2-methyl-3-methylsulfanylpropanoyl)oxyethoxy]-3-oxopropyl]amino]propanoyloxy]ethyl 2-methyl-3-methylsulfanylpropanoate?

2-[3-[2-[3-[2-[3-[3-[bis[3-[2-[3-[2-[bis[3-[2-(2-methyl-3-methylsulfanylpropanoyl)oxyethoxy]-3-oxopropyl]amino]ethylsulfanyl]-2-methylpropanoyl]oxyethoxy]-3-oxopropyl]amino]propyl-[3-(dimethylamino)propyl]amino]propanoyloxy]ethoxy]-2-methyl-3-oxopropyl]sulfanylethyl-[3-[2-(2-methyl-3-methylsulfanylpropanoyl)oxyethoxy]-3-oxopropyl]amino]propanoyloxy]ethyl 2-methyl-3-methylsulfanylpropanoate has a molecular weight of 2337.11 g/mol, XLogP of 8.23, 98 rotatable bonds, 0 hydrogen bond donors, and 51 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[2-[3-[2-[3-[3-[bis[3-[2-[3-[2-[bis[3-[2-(2-methyl-3-methylsulfanylpropanoyl)oxyethoxy]-3-oxopropyl]amino]ethylsulfanyl]-2-methylpropanoyl]oxyethoxy]-3-oxopropyl]amino]propyl-[3-(dimethylamino)propyl]amino]propanoyloxy]ethoxy]-2-methyl-3-oxopropyl]sulfanylethyl-[3-[2-(2-methyl-3-methylsulfanylpropanoyl)oxyethoxy]-3-oxopropyl]amino]propanoyloxy]ethyl 2-methyl-3-methylsulfanylpropanoate is sourced from PubChem (CID 170213867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).