5-[5-[3-[1,3,3-trimethyl-5-[[3-[3-[methyl-bis(trimethylsilyloxy)silyl]propoxy]-2-[3-[1,3,3-trimethyl-5-(3-prop-2-enoyloxypropoxycarbonylamino)cyclohexyl]propanoyloxy]propoxy]carbonylamino]cyclohexyl]propanoyloxy]pentoxycarbonyloxy]pentyl 3-[1,3,3-trimethyl-5-[4-[2-[3,3,5-trimethyl-5-[(2-prop-2-enoyloxyethoxycarbonylamino)methyl]cyclohexyl]acetyl]oxybutoxycarbonylamino]cyclohexyl]propanoate

C91H160N4O26Si3 — CID 161279498

About 5-[5-[3-[1,3,3-trimethyl-5-[[3-[3-[methyl-bis(trimethylsilyloxy)silyl]propoxy]-2-[3-[1,3,3-trimethyl-5-(3-prop-2-enoyloxypropoxycarbonylamino)cyclohexyl]propanoyloxy]propoxy]carbonylamino]cyclohexyl]propanoyloxy]pentoxycarbonyloxy]pentyl 3-[1,3,3-trimethyl-5-[4-[2-[3,3,5-trimethyl-5-[(2-prop-2-enoyloxyethoxycarbonylamino)methyl]cyclohexyl]acetyl]oxybutoxycarbonylamino]cyclohexyl]propanoate

5-[5-[3-[1,3,3-trimethyl-5-[[3-[3-[methyl-bis(trimethylsilyloxy)silyl]propoxy]-2-[3-[1,3,3-trimethyl-5-(3-prop-2-enoyloxypropoxycarbonylamino)cyclohexyl]propanoyloxy]propoxy]carbonylamino]cyclohexyl]propanoyloxy]pentoxycarbonyloxy]pentyl 3-[1,3,3-trimethyl-5-[4-[2-[3,3,5-trimethyl-5-[(2-prop-2-enoyloxyethoxycarbonylamino)methyl]cyclohexyl]acetyl]oxybutoxycarbonylamino]cyclohexyl]propanoate (PubChem CID 161279498) has the molecular formula C91H160N4O26Si3 and a molecular weight of 1810.54 g/mol. Its IUPAC name is 5-[5-[3-[1,3,3-trimethyl-5-[[3-[3-[methyl-bis(trimethylsilyloxy)silyl]propoxy]-2-[3-[1,3,3-trimethyl-5-(3-prop-2-enoyloxypropoxycarbonylamino)cyclohexyl]propanoyloxy]propoxy]carbonylamino]cyclohexyl]propanoyloxy]pentoxycarbonyloxy]pentyl 3-[1,3,3-trimethyl-5-[4-[2-[3,3,5-trimethyl-5-[(2-prop-2-enoyloxyethoxycarbonylamino)methyl]cyclohexyl]acetyl]oxybutoxycarbonylamino]cyclohexyl]propanoate.

Molecular Properties

• Compound Name: 5-[5-[3-[1,3,3-trimethyl-5-[[3-[3-[methyl-bis(trimethylsilyloxy)silyl]propoxy]-2-[3-[1,3,3-trimethyl-5-(3-prop-2-enoyloxypropoxycarbonylamino)cyclohexyl]propanoyloxy]propoxy]carbonylamino]cyclohexyl]propanoyloxy]pentoxycarbonyloxy]pentyl 3-[1,3,3-trimethyl-5-[4-[2-[3,3,5-trimethyl-5-[(2-prop-2-enoyloxyethoxycarbonylamino)methyl]cyclohexyl]acetyl]oxybutoxycarbonylamino]cyclohexyl]propanoate
• PubChem CID: 161279498
• Molecular Formula: C91H160N4O26Si3
• Molecular Weight: 1810.54 g/mol
• Exact Mass: 1809.06
• IUPAC Name: 5-[5-[3-[1,3,3-trimethyl-5-[[3-[3-[methyl-bis(trimethylsilyloxy)silyl]propoxy]-2-[3-[1,3,3-trimethyl-5-(3-prop-2-enoyloxypropoxycarbonylamino)cyclohexyl]propanoyloxy]propoxy]carbonylamino]cyclohexyl]propanoyloxy]pentoxycarbonyloxy]pentyl 3-[1,3,3-trimethyl-5-[4-[2-[3,3,5-trimethyl-5-[(2-prop-2-enoyloxyethoxycarbonylamino)methyl]cyclohexyl]acetyl]oxybutoxycarbonylamino]cyclohexyl]propanoate
• SMILES: C=CC(=O)OCCCOC(=O)NC1CC(C)(C)CC(C)(CCC(=O)OC(COCCC[Si](C)(O[Si](C)(C)C)O[Si](C)(C)C)COC(=O)NC2CC(C)(C)CC(C)(CCC(=O)OCCCCCOC(=O)OCCCCCOC(=O)CCC3(C)CC(NC(=O)OCCCCOC(=O)CC4CC(C)(C)CC(C)(CNC(=O)OCCOC(=O)C=C)C4)CC(C)(C)C3)C2)C1
• InChI: InChI=1S/C91H160N4O26Si3/c1-22-73(96)108-47-32-48-114-81(104)94-70-56-86(7,8)65-90(13,59-70)39-36-77(100)119-72(61-107-40-33-51-124(21,120-122(15,16)17)121-123(18,19)20)62-118-82(105)95-71-57-87(9,10)64-89(12,60-71)38-35-76(99)110-42-27-25-29-46-117-83(106)116-45-28-24-26-41-109-75(98)34-37-88(11)58-69(55-85(5,6)63-88)93-80(103)113-44-31-30-43-111-78(101)52-68-53-84(3,4)66-91(14,54-68)67-92-79(102)115-50-49-112-74(97)23-2/h22-23,68-72H,1-2,24-67H2,3-21H3,(H,92,102)(H,93,103)(H,94,104)(H,95,105)
• InChIKey: IVRAUTAWSDBFSW-UHFFFAOYSA-N
• XLogP: 18.06
• TPSA: 374.34 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 26
• Rotatable Bonds: 55
• Heavy Atoms: 124
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1810.54
LogP ≤ 5	18.06
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[5-[3-[1,3,3-trimethyl-5-[[3-[3-[methyl-bis(trimethylsilyloxy)silyl]propoxy]-2-[3-[1,3,3-trimethyl-5-(3-prop-2-enoyloxypropoxycarbonylamino)cyclohexyl]propanoyloxy]propoxy]carbonylamino]cyclohexyl]propanoyloxy]pentoxycarbonyloxy]pentyl 3-[1,3,3-trimethyl-5-[4-[2-[3,3,5-trimethyl-5-[(2-prop-2-enoyloxyethoxycarbonylamino)methyl]cyclohexyl]acetyl]oxybutoxycarbonylamino]cyclohexyl]propanoate?

The IUPAC name of 5-[5-[3-[1,3,3-trimethyl-5-[[3-[3-[methyl-bis(trimethylsilyloxy)silyl]propoxy]-2-[3-[1,3,3-trimethyl-5-(3-prop-2-enoyloxypropoxycarbonylamino)cyclohexyl]propanoyloxy]propoxy]carbonylamino]cyclohexyl]propanoyloxy]pentoxycarbonyloxy]pentyl 3-[1,3,3-trimethyl-5-[4-[2-[3,3,5-trimethyl-5-[(2-prop-2-enoyloxyethoxycarbonylamino)methyl]cyclohexyl]acetyl]oxybutoxycarbonylamino]cyclohexyl]propanoate (CID 161279498) is 5-[5-[3-[1,3,3-trimethyl-5-[[3-[3-[methyl-bis(trimethylsilyloxy)silyl]propoxy]-2-[3-[1,3,3-trimethyl-5-(3-prop-2-enoyloxypropoxycarbonylamino)cyclohexyl]propanoyloxy]propoxy]carbonylamino]cyclohexyl]propanoyloxy]pentoxycarbonyloxy]pentyl 3-[1,3,3-trimethyl-5-[4-[2-[3,3,5-trimethyl-5-[(2-prop-2-enoyloxyethoxycarbonylamino)methyl]cyclohexyl]acetyl]oxybutoxycarbonylamino]cyclohexyl]propanoate.

What is the SMILES notation for 5-[5-[3-[1,3,3-trimethyl-5-[[3-[3-[methyl-bis(trimethylsilyloxy)silyl]propoxy]-2-[3-[1,3,3-trimethyl-5-(3-prop-2-enoyloxypropoxycarbonylamino)cyclohexyl]propanoyloxy]propoxy]carbonylamino]cyclohexyl]propanoyloxy]pentoxycarbonyloxy]pentyl 3-[1,3,3-trimethyl-5-[4-[2-[3,3,5-trimethyl-5-[(2-prop-2-enoyloxyethoxycarbonylamino)methyl]cyclohexyl]acetyl]oxybutoxycarbonylamino]cyclohexyl]propanoate?

The canonical SMILES for 5-[5-[3-[1,3,3-trimethyl-5-[[3-[3-[methyl-bis(trimethylsilyloxy)silyl]propoxy]-2-[3-[1,3,3-trimethyl-5-(3-prop-2-enoyloxypropoxycarbonylamino)cyclohexyl]propanoyloxy]propoxy]carbonylamino]cyclohexyl]propanoyloxy]pentoxycarbonyloxy]pentyl 3-[1,3,3-trimethyl-5-[4-[2-[3,3,5-trimethyl-5-[(2-prop-2-enoyloxyethoxycarbonylamino)methyl]cyclohexyl]acetyl]oxybutoxycarbonylamino]cyclohexyl]propanoate is C=CC(=O)OCCCOC(=O)NC1CC(C)(C)CC(C)(CCC(=O)OC(COCCC[Si](C)(O[Si](C)(C)C)O[Si](C)(C)C)COC(=O)NC2CC(C)(C)CC(C)(CCC(=O)OCCCCCOC(=O)OCCCCCOC(=O)CCC3(C)CC(NC(=O)OCCCCOC(=O)CC4CC(C)(C)CC(C)(CNC(=O)OCCOC(=O)C=C)C4)CC(C)(C)C3)C2)C1.

What is the InChIKey of 5-[5-[3-[1,3,3-trimethyl-5-[[3-[3-[methyl-bis(trimethylsilyloxy)silyl]propoxy]-2-[3-[1,3,3-trimethyl-5-(3-prop-2-enoyloxypropoxycarbonylamino)cyclohexyl]propanoyloxy]propoxy]carbonylamino]cyclohexyl]propanoyloxy]pentoxycarbonyloxy]pentyl 3-[1,3,3-trimethyl-5-[4-[2-[3,3,5-trimethyl-5-[(2-prop-2-enoyloxyethoxycarbonylamino)methyl]cyclohexyl]acetyl]oxybutoxycarbonylamino]cyclohexyl]propanoate?

The InChIKey is IVRAUTAWSDBFSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C91H160N4O26Si3/c1-22-73(96)108-47-32-48-114-81(104)94-70-56-86(7,8)65-90(13,59-70)39-36-77(100)119-72(61-107-40-33-51-124(21,120-122(15,16)17)121-123(18,19)20)62-118-82(105)95-71-57-87(9,10)64-89(12,60-71)38-35-76(99)110-42-27-25-29-46-117-83(106)116-45-28-24-26-41-109-75(98)34-37-88(11)58-69(55-85(5,6)63-88)93-80(103)113-44-31-30-43-111-78(101)52-68-53-84(3,4)66-91(14,54-68)67-92-79(102)115-50-49-112-74(97)23-2/h22-23,68-72H,1-2,24-67H2,3-21H3,(H,92,102)(H,93,103)(H,94,104)(H,95,105).

What are the key properties of 5-[5-[3-[1,3,3-trimethyl-5-[[3-[3-[methyl-bis(trimethylsilyloxy)silyl]propoxy]-2-[3-[1,3,3-trimethyl-5-(3-prop-2-enoyloxypropoxycarbonylamino)cyclohexyl]propanoyloxy]propoxy]carbonylamino]cyclohexyl]propanoyloxy]pentoxycarbonyloxy]pentyl 3-[1,3,3-trimethyl-5-[4-[2-[3,3,5-trimethyl-5-[(2-prop-2-enoyloxyethoxycarbonylamino)methyl]cyclohexyl]acetyl]oxybutoxycarbonylamino]cyclohexyl]propanoate?

5-[5-[3-[1,3,3-trimethyl-5-[[3-[3-[methyl-bis(trimethylsilyloxy)silyl]propoxy]-2-[3-[1,3,3-trimethyl-5-(3-prop-2-enoyloxypropoxycarbonylamino)cyclohexyl]propanoyloxy]propoxy]carbonylamino]cyclohexyl]propanoyloxy]pentoxycarbonyloxy]pentyl 3-[1,3,3-trimethyl-5-[4-[2-[3,3,5-trimethyl-5-[(2-prop-2-enoyloxyethoxycarbonylamino)methyl]cyclohexyl]acetyl]oxybutoxycarbonylamino]cyclohexyl]propanoate has a molecular weight of 1810.54 g/mol, XLogP of 18.06, 55 rotatable bonds, 4 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[5-[3-[1,3,3-trimethyl-5-[[3-[3-[methyl-bis(trimethylsilyloxy)silyl]propoxy]-2-[3-[1,3,3-trimethyl-5-(3-prop-2-enoyloxypropoxycarbonylamino)cyclohexyl]propanoyloxy]propoxy]carbonylamino]cyclohexyl]propanoyloxy]pentoxycarbonyloxy]pentyl 3-[1,3,3-trimethyl-5-[4-[2-[3,3,5-trimethyl-5-[(2-prop-2-enoyloxyethoxycarbonylamino)methyl]cyclohexyl]acetyl]oxybutoxycarbonylamino]cyclohexyl]propanoate is sourced from PubChem (CID 161279498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).