2-[2-[4-[[4-[2-[1-[3-[methyl-bis(trimethylsilyloxy)silyl]propoxy]-3-[[4-[[4-[4-[2-[4-[[4-(2-prop-2-enoyloxyethoxycarbonylamino)cyclohexyl]methyl]cyclohexyl]acetyl]oxybutoxycarbonylamino]cyclohexyl]methyl]cyclohexyl]carbamoyloxy]propan-2-yl]oxy-2-oxoethyl]cyclohexyl]methyl]cyclohexyl]acetyl]oxyethyl prop-2-enoate

C75H129N3O19Si3 — CID 157153095

IUPAC2-[2-[4-[[4-[2-[1-[3-[methyl-bis(trimethylsilyloxy)silyl]propoxy]-3-[[4-[[4-[4-[2-[4-[[4-(2-prop-2-enoyloxyethoxycarbonylamino)cyclohexyl]methyl]cyclohexyl]acetyl]oxybutoxycarbonylamino]cyclohexyl]methyl]cyclohexyl]carbamoyloxy]propan-2-yl]oxy-2-oxoethyl]cyclohexyl]methyl]cyclohexyl]acetyl]oxyethyl prop-2-enoate
SMILESC=CC(=O)OCCOC(=O)CC1CCC(CC2CCC(CC(=O)OC(COCCC[Si](C)(O[Si](C)(C)C)O[Si](C)(C)C)COC(=O)NC3CCC(CC4CCC(NC(=O)OCCCCOC(=O)CC5CCC(CC6CCC(NC(=O)OCCOC(=O)C=C)CC6)CC5)CC4)CC3)CC2)CC1
InChIInChI=1S/C75H129N3O19Si3/c1-10-68(79)89-42-43-91-71(82)51-62-23-15-55(16-24-62)47-56-19-25-63(26-20-56)52-72(83)95-67(53-87-39-14-46-100(9,96-98(3,4)5)97-99(6,7)8)54-94-75(86)78-66-37-31-60(32-38-66)49-59-29-33-64(34-30-59)76-73(84)92-41-13-12-40-88-70(81)50-61-21-17-57(18-22-61)48-58-27-35-65(36-28-58)77-74(85)93-45-44-90-69(80)11-2/h10-11,55-67H,1-2,12-54H2,3-9H3,(H,76,84)(H,77,85)(H,78,86)
InChIKeyXFSLYUUZBBWGDM-UHFFFAOYSA-N
MW1461.12 g/mol
LogP15.02
Rot. Bonds41

About 2-[2-[4-[[4-[2-[1-[3-[methyl-bis(trimethylsilyloxy)silyl]propoxy]-3-[[4-[[4-[4-[2-[4-[[4-(2-prop-2-enoyloxyethoxycarbonylamino)cyclohexyl]methyl]cyclohexyl]acetyl]oxybutoxycarbonylamino]cyclohexyl]methyl]cyclohexyl]carbamoyloxy]propan-2-yl]oxy-2-oxoethyl]cyclohexyl]methyl]cyclohexyl]acetyl]oxyethyl prop-2-enoate

2-[2-[4-[[4-[2-[1-[3-[methyl-bis(trimethylsilyloxy)silyl]propoxy]-3-[[4-[[4-[4-[2-[4-[[4-(2-prop-2-enoyloxyethoxycarbonylamino)cyclohexyl]methyl]cyclohexyl]acetyl]oxybutoxycarbonylamino]cyclohexyl]methyl]cyclohexyl]carbamoyloxy]propan-2-yl]oxy-2-oxoethyl]cyclohexyl]methyl]cyclohexyl]acetyl]oxyethyl prop-2-enoate (PubChem CID 157153095) has the molecular formula C75H129N3O19Si3 and a molecular weight of 1461.12 g/mol. Its IUPAC name is 2-[2-[4-[[4-[2-[1-[3-[methyl-bis(trimethylsilyloxy)silyl]propoxy]-3-[[4-[[4-[4-[2-[4-[[4-(2-prop-2-enoyloxyethoxycarbonylamino)cyclohexyl]methyl]cyclohexyl]acetyl]oxybutoxycarbonylamino]cyclohexyl]methyl]cyclohexyl]carbamoyloxy]propan-2-yl]oxy-2-oxoethyl]cyclohexyl]methyl]cyclohexyl]acetyl]oxyethyl prop-2-enoate.

Molecular Properties

Compound Name2-[2-[4-[[4-[2-[1-[3-[methyl-bis(trimethylsilyloxy)silyl]propoxy]-3-[[4-[[4-[4-[2-[4-[[4-(2-prop-2-enoyloxyethoxycarbonylamino)cyclohexyl]methyl]cyclohexyl]acetyl]oxybutoxycarbonylamino]cyclohexyl]methyl]cyclohexyl]carbamoyloxy]propan-2-yl]oxy-2-oxoethyl]cyclohexyl]methyl]cyclohexyl]acetyl]oxyethyl prop-2-enoate
PubChem CID157153095
Molecular FormulaC75H129N3O19Si3
Molecular Weight1461.12 g/mol
Exact Mass1459.85
IUPAC Name2-[2-[4-[[4-[2-[1-[3-[methyl-bis(trimethylsilyloxy)silyl]propoxy]-3-[[4-[[4-[4-[2-[4-[[4-(2-prop-2-enoyloxyethoxycarbonylamino)cyclohexyl]methyl]cyclohexyl]acetyl]oxybutoxycarbonylamino]cyclohexyl]methyl]cyclohexyl]carbamoyloxy]propan-2-yl]oxy-2-oxoethyl]cyclohexyl]methyl]cyclohexyl]acetyl]oxyethyl prop-2-enoate
SMILESC=CC(=O)OCCOC(=O)CC1CCC(CC2CCC(CC(=O)OC(COCCC[Si](C)(O[Si](C)(C)C)O[Si](C)(C)C)COC(=O)NC3CCC(CC4CCC(NC(=O)OCCCCOC(=O)CC5CCC(CC6CCC(NC(=O)OCCOC(=O)C=C)CC6)CC5)CC4)CC3)CC2)CC1
InChIInChI=1S/C75H129N3O19Si3/c1-10-68(79)89-42-43-91-71(82)51-62-23-15-55(16-24-62)47-56-19-25-63(26-20-56)52-72(83)95-67(53-87-39-14-46-100(9,96-98(3,4)5)97-99(6,7)8)54-94-75(86)78-66-37-31-60(32-38-66)49-59-29-33-64(34-30-59)76-73(84)92-41-13-12-40-88-70(81)50-61-21-17-57(18-22-61)48-58-27-35-65(36-28-58)77-74(85)93-45-44-90-69(80)11-2/h10-11,55-67H,1-2,12-54H2,3-9H3,(H,76,84)(H,77,85)(H,78,86)
InChIKeyXFSLYUUZBBWGDM-UHFFFAOYSA-N
XLogP15.02
TPSA274.18 Ų
H-Bond Donors3
H-Bond Acceptors19
Rotatable Bonds41
Heavy Atoms100
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001461.12
LogP ≤ 515.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1019

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'}

Analyze 2-[2-[4-[[4-[2-[1-[3-[methyl-bis(trimethylsilyloxy)silyl]propoxy]-3-[[4-[[4-[4-[2-[4-[[4-(2-prop-2-enoyloxyethoxycarbonylamino)cyclohexyl]methyl]cyclohexyl]acetyl]oxybutoxycarbonylamino]cyclohexyl]methyl]cyclohexyl]carbamoyloxy]propan-2-yl]oxy-2-oxoethyl]cyclohexyl]methyl]cyclohexyl]acetyl]oxyethyl prop-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[[4-[2-[1-[3-[methyl-bis(trimethylsilyloxy)silyl]propoxy]-3-[[4-[[4-[4-[2-[4-[[4-(2-prop-2-enoyloxyethoxycarbonylamino)cyclohexyl]methyl]cyclohexyl]acetyl]oxybutoxycarbonylamino]cyclohexyl]methyl]cyclohexyl]carbamoyloxy]propan-2-yl]oxy-2-oxoethyl]cyclohexyl]methyl]cyclohexyl]acetyl]oxyethyl prop-2-enoate?
The IUPAC name of 2-[2-[4-[[4-[2-[1-[3-[methyl-bis(trimethylsilyloxy)silyl]propoxy]-3-[[4-[[4-[4-[2-[4-[[4-(2-prop-2-enoyloxyethoxycarbonylamino)cyclohexyl]methyl]cyclohexyl]acetyl]oxybutoxycarbonylamino]cyclohexyl]methyl]cyclohexyl]carbamoyloxy]propan-2-yl]oxy-2-oxoethyl]cyclohexyl]methyl]cyclohexyl]acetyl]oxyethyl prop-2-enoate (CID 157153095) is 2-[2-[4-[[4-[2-[1-[3-[methyl-bis(trimethylsilyloxy)silyl]propoxy]-3-[[4-[[4-[4-[2-[4-[[4-(2-prop-2-enoyloxyethoxycarbonylamino)cyclohexyl]methyl]cyclohexyl]acetyl]oxybutoxycarbonylamino]cyclohexyl]methyl]cyclohexyl]carbamoyloxy]propan-2-yl]oxy-2-oxoethyl]cyclohexyl]methyl]cyclohexyl]acetyl]oxyethyl prop-2-enoate.
What is the SMILES notation for 2-[2-[4-[[4-[2-[1-[3-[methyl-bis(trimethylsilyloxy)silyl]propoxy]-3-[[4-[[4-[4-[2-[4-[[4-(2-prop-2-enoyloxyethoxycarbonylamino)cyclohexyl]methyl]cyclohexyl]acetyl]oxybutoxycarbonylamino]cyclohexyl]methyl]cyclohexyl]carbamoyloxy]propan-2-yl]oxy-2-oxoethyl]cyclohexyl]methyl]cyclohexyl]acetyl]oxyethyl prop-2-enoate?
The canonical SMILES for 2-[2-[4-[[4-[2-[1-[3-[methyl-bis(trimethylsilyloxy)silyl]propoxy]-3-[[4-[[4-[4-[2-[4-[[4-(2-prop-2-enoyloxyethoxycarbonylamino)cyclohexyl]methyl]cyclohexyl]acetyl]oxybutoxycarbonylamino]cyclohexyl]methyl]cyclohexyl]carbamoyloxy]propan-2-yl]oxy-2-oxoethyl]cyclohexyl]methyl]cyclohexyl]acetyl]oxyethyl prop-2-enoate is C=CC(=O)OCCOC(=O)CC1CCC(CC2CCC(CC(=O)OC(COCCC[Si](C)(O[Si](C)(C)C)O[Si](C)(C)C)COC(=O)NC3CCC(CC4CCC(NC(=O)OCCCCOC(=O)CC5CCC(CC6CCC(NC(=O)OCCOC(=O)C=C)CC6)CC5)CC4)CC3)CC2)CC1.
What is the InChIKey of 2-[2-[4-[[4-[2-[1-[3-[methyl-bis(trimethylsilyloxy)silyl]propoxy]-3-[[4-[[4-[4-[2-[4-[[4-(2-prop-2-enoyloxyethoxycarbonylamino)cyclohexyl]methyl]cyclohexyl]acetyl]oxybutoxycarbonylamino]cyclohexyl]methyl]cyclohexyl]carbamoyloxy]propan-2-yl]oxy-2-oxoethyl]cyclohexyl]methyl]cyclohexyl]acetyl]oxyethyl prop-2-enoate?
The InChIKey is XFSLYUUZBBWGDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C75H129N3O19Si3/c1-10-68(79)89-42-43-91-71(82)51-62-23-15-55(16-24-62)47-56-19-25-63(26-20-56)52-72(83)95-67(53-87-39-14-46-100(9,96-98(3,4)5)97-99(6,7)8)54-94-75(86)78-66-37-31-60(32-38-66)49-59-29-33-64(34-30-59)76-73(84)92-41-13-12-40-88-70(81)50-61-21-17-57(18-22-61)48-58-27-35-65(36-28-58)77-74(85)93-45-44-90-69(80)11-2/h10-11,55-67H,1-2,12-54H2,3-9H3,(H,76,84)(H,77,85)(H,78,86).
What are the key properties of 2-[2-[4-[[4-[2-[1-[3-[methyl-bis(trimethylsilyloxy)silyl]propoxy]-3-[[4-[[4-[4-[2-[4-[[4-(2-prop-2-enoyloxyethoxycarbonylamino)cyclohexyl]methyl]cyclohexyl]acetyl]oxybutoxycarbonylamino]cyclohexyl]methyl]cyclohexyl]carbamoyloxy]propan-2-yl]oxy-2-oxoethyl]cyclohexyl]methyl]cyclohexyl]acetyl]oxyethyl prop-2-enoate?
2-[2-[4-[[4-[2-[1-[3-[methyl-bis(trimethylsilyloxy)silyl]propoxy]-3-[[4-[[4-[4-[2-[4-[[4-(2-prop-2-enoyloxyethoxycarbonylamino)cyclohexyl]methyl]cyclohexyl]acetyl]oxybutoxycarbonylamino]cyclohexyl]methyl]cyclohexyl]carbamoyloxy]propan-2-yl]oxy-2-oxoethyl]cyclohexyl]methyl]cyclohexyl]acetyl]oxyethyl prop-2-enoate has a molecular weight of 1461.12 g/mol, XLogP of 15.02, 41 rotatable bonds, 3 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-[[4-[2-[1-[3-[methyl-bis(trimethylsilyloxy)silyl]propoxy]-3-[[4-[[4-[4-[2-[4-[[4-(2-prop-2-enoyloxyethoxycarbonylamino)cyclohexyl]methyl]cyclohexyl]acetyl]oxybutoxycarbonylamino]cyclohexyl]methyl]cyclohexyl]carbamoyloxy]propan-2-yl]oxy-2-oxoethyl]cyclohexyl]methyl]cyclohexyl]acetyl]oxyethyl prop-2-enoate is sourced from PubChem (CID 157153095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).