tert-butyl 2-[[3-[6-(2-ethoxyethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]-2-methylpropyl]carbamoyl]-4-pentylpyrrolidine-1-carboxylate

C49H70N2O8 — CID 69350258

IUPACtert-butyl 2-[[3-[6-(2-ethoxyethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]-2-methylpropyl]carbamoyl]-4-pentylpyrrolidine-1-carboxylate
SMILESCCCCCC1CC(C(=O)NCC(C)CC2OC(CCOCC)C(OCc3ccccc3)C(OCc3ccccc3)C2OCc2ccccc2)N(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C49H70N2O8/c1-7-9-13-26-40-30-41(51(32-40)48(53)59-49(4,5)6)47(52)50-31-36(3)29-43-45(56-34-38-22-16-11-17-23-38)46(57-35-39-24-18-12-19-25-39)44(42(58-43)27-28-54-8-2)55-33-37-20-14-10-15-21-37/h10-12,14-25,36,40-46H,7-9,13,26-35H2,1-6H3,(H,50,52)
InChIKeyASNDTHHBKHVKIW-UHFFFAOYSA-N
MW815.11 g/mol
LogP9.28
Rot. Bonds22

About tert-butyl 2-[[3-[6-(2-ethoxyethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]-2-methylpropyl]carbamoyl]-4-pentylpyrrolidine-1-carboxylate

tert-butyl 2-[[3-[6-(2-ethoxyethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]-2-methylpropyl]carbamoyl]-4-pentylpyrrolidine-1-carboxylate (PubChem CID 69350258) has the molecular formula C49H70N2O8 and a molecular weight of 815.11 g/mol. Its IUPAC name is tert-butyl 2-[[3-[6-(2-ethoxyethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]-2-methylpropyl]carbamoyl]-4-pentylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[[3-[6-(2-ethoxyethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]-2-methylpropyl]carbamoyl]-4-pentylpyrrolidine-1-carboxylate
PubChem CID69350258
Molecular FormulaC49H70N2O8
Molecular Weight815.11 g/mol
Exact Mass814.51
IUPAC Nametert-butyl 2-[[3-[6-(2-ethoxyethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]-2-methylpropyl]carbamoyl]-4-pentylpyrrolidine-1-carboxylate
SMILESCCCCCC1CC(C(=O)NCC(C)CC2OC(CCOCC)C(OCc3ccccc3)C(OCc3ccccc3)C2OCc2ccccc2)N(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C49H70N2O8/c1-7-9-13-26-40-30-41(51(32-40)48(53)59-49(4,5)6)47(52)50-31-36(3)29-43-45(56-34-38-22-16-11-17-23-38)46(57-35-39-24-18-12-19-25-39)44(42(58-43)27-28-54-8-2)55-33-37-20-14-10-15-21-37/h10-12,14-25,36,40-46H,7-9,13,26-35H2,1-6H3,(H,50,52)
InChIKeyASNDTHHBKHVKIW-UHFFFAOYSA-N
XLogP9.28
TPSA104.79 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds22
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500815.11
LogP ≤ 59.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[3-[6-(2-ethoxyethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]-2-methylpropyl]carbamoyl]-4-pentylpyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[[3-[6-(2-ethoxyethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]-2-methylpropyl]carbamoyl]-4-pentylpyrrolidine-1-carboxylate (CID 69350258) is tert-butyl 2-[[3-[6-(2-ethoxyethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]-2-methylpropyl]carbamoyl]-4-pentylpyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[[3-[6-(2-ethoxyethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]-2-methylpropyl]carbamoyl]-4-pentylpyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[[3-[6-(2-ethoxyethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]-2-methylpropyl]carbamoyl]-4-pentylpyrrolidine-1-carboxylate is CCCCCC1CC(C(=O)NCC(C)CC2OC(CCOCC)C(OCc3ccccc3)C(OCc3ccccc3)C2OCc2ccccc2)N(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 2-[[3-[6-(2-ethoxyethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]-2-methylpropyl]carbamoyl]-4-pentylpyrrolidine-1-carboxylate?
The InChIKey is ASNDTHHBKHVKIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H70N2O8/c1-7-9-13-26-40-30-41(51(32-40)48(53)59-49(4,5)6)47(52)50-31-36(3)29-43-45(56-34-38-22-16-11-17-23-38)46(57-35-39-24-18-12-19-25-39)44(42(58-43)27-28-54-8-2)55-33-37-20-14-10-15-21-37/h10-12,14-25,36,40-46H,7-9,13,26-35H2,1-6H3,(H,50,52).
What are the key properties of tert-butyl 2-[[3-[6-(2-ethoxyethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]-2-methylpropyl]carbamoyl]-4-pentylpyrrolidine-1-carboxylate?
tert-butyl 2-[[3-[6-(2-ethoxyethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]-2-methylpropyl]carbamoyl]-4-pentylpyrrolidine-1-carboxylate has a molecular weight of 815.11 g/mol, XLogP of 9.28, 22 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[3-[6-(2-ethoxyethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]-2-methylpropyl]carbamoyl]-4-pentylpyrrolidine-1-carboxylate is sourced from PubChem (CID 69350258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).