3-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[1-[2-[2-[tert-butyl(diphenyl)silyl]oxyethoxy]ethyl]-4-(dibutylcarbamoyl)imidazol-2-yl]benzoic acid

C56H76N4O7Si2 — CID 90123504

IUPAC3-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[1-[2-[2-[tert-butyl(diphenyl)silyl]oxyethoxy]ethyl]-4-(dibutylcarbamoyl)imidazol-2-yl]benzoic acid
SMILESCCCCN(CCCC)C(=O)c1cn(CCOCCO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)c(-c2ccc(C(=O)O)cc2C(=O)N2Cc3ccccc3CC2CO[Si](C)(C)C(C)(C)C)n1
InChIInChI=1S/C56H76N4O7Si2/c1-11-13-31-58(32-14-12-2)53(62)50-40-59(33-34-65-35-36-66-69(56(6,7)8,46-25-17-15-18-26-46)47-27-19-16-20-28-47)51(57-50)48-30-29-43(54(63)64)38-49(48)52(61)60-39-44-24-22-21-23-42(44)37-45(60)41-67-68(9,10)55(3,4)5/h15-30,38,40,45H,11-14,31-37,39,41H2,1-10H3,(H,63,64)
InChIKeyRLALWKPNXZYSBU-UHFFFAOYSA-N
MW973.42 g/mol
LogP10.47
Rot. Bonds22

About 3-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[1-[2-[2-[tert-butyl(diphenyl)silyl]oxyethoxy]ethyl]-4-(dibutylcarbamoyl)imidazol-2-yl]benzoic acid

3-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[1-[2-[2-[tert-butyl(diphenyl)silyl]oxyethoxy]ethyl]-4-(dibutylcarbamoyl)imidazol-2-yl]benzoic acid (PubChem CID 90123504) has the molecular formula C56H76N4O7Si2 and a molecular weight of 973.42 g/mol. Its IUPAC name is 3-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[1-[2-[2-[tert-butyl(diphenyl)silyl]oxyethoxy]ethyl]-4-(dibutylcarbamoyl)imidazol-2-yl]benzoic acid.

Molecular Properties

Compound Name3-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[1-[2-[2-[tert-butyl(diphenyl)silyl]oxyethoxy]ethyl]-4-(dibutylcarbamoyl)imidazol-2-yl]benzoic acid
PubChem CID90123504
Molecular FormulaC56H76N4O7Si2
Molecular Weight973.42 g/mol
Exact Mass972.53
IUPAC Name3-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[1-[2-[2-[tert-butyl(diphenyl)silyl]oxyethoxy]ethyl]-4-(dibutylcarbamoyl)imidazol-2-yl]benzoic acid
SMILESCCCCN(CCCC)C(=O)c1cn(CCOCCO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)c(-c2ccc(C(=O)O)cc2C(=O)N2Cc3ccccc3CC2CO[Si](C)(C)C(C)(C)C)n1
InChIInChI=1S/C56H76N4O7Si2/c1-11-13-31-58(32-14-12-2)53(62)50-40-59(33-34-65-35-36-66-69(56(6,7)8,46-25-17-15-18-26-46)47-27-19-16-20-28-47)51(57-50)48-30-29-43(54(63)64)38-49(48)52(61)60-39-44-24-22-21-23-42(44)37-45(60)41-67-68(9,10)55(3,4)5/h15-30,38,40,45H,11-14,31-37,39,41H2,1-10H3,(H,63,64)
InChIKeyRLALWKPNXZYSBU-UHFFFAOYSA-N
XLogP10.47
TPSA123.43 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds22
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500973.42
LogP ≤ 510.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 3-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[1-[2-[2-[tert-butyl(diphenyl)silyl]oxyethoxy]ethyl]-4-(dibutylcarbamoyl)imidazol-2-yl]benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[1-[2-[2-[tert-butyl(diphenyl)silyl]oxyethoxy]ethyl]-4-(dibutylcarbamoyl)imidazol-2-yl]benzoic acid?
The IUPAC name of 3-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[1-[2-[2-[tert-butyl(diphenyl)silyl]oxyethoxy]ethyl]-4-(dibutylcarbamoyl)imidazol-2-yl]benzoic acid (CID 90123504) is 3-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[1-[2-[2-[tert-butyl(diphenyl)silyl]oxyethoxy]ethyl]-4-(dibutylcarbamoyl)imidazol-2-yl]benzoic acid.
What is the SMILES notation for 3-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[1-[2-[2-[tert-butyl(diphenyl)silyl]oxyethoxy]ethyl]-4-(dibutylcarbamoyl)imidazol-2-yl]benzoic acid?
The canonical SMILES for 3-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[1-[2-[2-[tert-butyl(diphenyl)silyl]oxyethoxy]ethyl]-4-(dibutylcarbamoyl)imidazol-2-yl]benzoic acid is CCCCN(CCCC)C(=O)c1cn(CCOCCO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)c(-c2ccc(C(=O)O)cc2C(=O)N2Cc3ccccc3CC2CO[Si](C)(C)C(C)(C)C)n1.
What is the InChIKey of 3-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[1-[2-[2-[tert-butyl(diphenyl)silyl]oxyethoxy]ethyl]-4-(dibutylcarbamoyl)imidazol-2-yl]benzoic acid?
The InChIKey is RLALWKPNXZYSBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H76N4O7Si2/c1-11-13-31-58(32-14-12-2)53(62)50-40-59(33-34-65-35-36-66-69(56(6,7)8,46-25-17-15-18-26-46)47-27-19-16-20-28-47)51(57-50)48-30-29-43(54(63)64)38-49(48)52(61)60-39-44-24-22-21-23-42(44)37-45(60)41-67-68(9,10)55(3,4)5/h15-30,38,40,45H,11-14,31-37,39,41H2,1-10H3,(H,63,64).
What are the key properties of 3-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[1-[2-[2-[tert-butyl(diphenyl)silyl]oxyethoxy]ethyl]-4-(dibutylcarbamoyl)imidazol-2-yl]benzoic acid?
3-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[1-[2-[2-[tert-butyl(diphenyl)silyl]oxyethoxy]ethyl]-4-(dibutylcarbamoyl)imidazol-2-yl]benzoic acid has a molecular weight of 973.42 g/mol, XLogP of 10.47, 22 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[1-[2-[2-[tert-butyl(diphenyl)silyl]oxyethoxy]ethyl]-4-(dibutylcarbamoyl)imidazol-2-yl]benzoic acid is sourced from PubChem (CID 90123504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).