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

C49H70N2O8 — CID 69221507

IUPACtert-butyl 2-[[1-[6-(2-ethoxyethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]-2-methylpropyl]carbamoyl]-4-pentylpyrrolidine-1-carboxylate
SMILESCCCCCC1CC(C(=O)NC(C(C)C)C2OC(CCOCC)C(OCc3ccccc3)C(OCc3ccccc3)C2OCc2ccccc2)N(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C49H70N2O8/c1-8-10-14-27-39-30-40(51(31-39)48(53)59-49(5,6)7)47(52)50-42(35(3)4)44-46(57-34-38-25-19-13-20-26-38)45(56-33-37-23-17-12-18-24-37)43(41(58-44)28-29-54-9-2)55-32-36-21-15-11-16-22-36/h11-13,15-26,35,39-46H,8-10,14,27-34H2,1-7H3,(H,50,52)
InChIKeyQRTUBWSLHTYLCW-UHFFFAOYSA-N
MW815.11 g/mol
LogP9.28
Rot. Bonds21

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

tert-butyl 2-[[1-[6-(2-ethoxyethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]-2-methylpropyl]carbamoyl]-4-pentylpyrrolidine-1-carboxylate (PubChem CID 69221507) has the molecular formula C49H70N2O8 and a molecular weight of 815.11 g/mol. Its IUPAC name is tert-butyl 2-[[1-[6-(2-ethoxyethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]-2-methylpropyl]carbamoyl]-4-pentylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[[1-[6-(2-ethoxyethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]-2-methylpropyl]carbamoyl]-4-pentylpyrrolidine-1-carboxylate
PubChem CID69221507
Molecular FormulaC49H70N2O8
Molecular Weight815.11 g/mol
Exact Mass814.51
IUPAC Nametert-butyl 2-[[1-[6-(2-ethoxyethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]-2-methylpropyl]carbamoyl]-4-pentylpyrrolidine-1-carboxylate
SMILESCCCCCC1CC(C(=O)NC(C(C)C)C2OC(CCOCC)C(OCc3ccccc3)C(OCc3ccccc3)C2OCc2ccccc2)N(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C49H70N2O8/c1-8-10-14-27-39-30-40(51(31-39)48(53)59-49(5,6)7)47(52)50-42(35(3)4)44-46(57-34-38-25-19-13-20-26-38)45(56-33-37-23-17-12-18-24-37)43(41(58-44)28-29-54-9-2)55-32-36-21-15-11-16-22-36/h11-13,15-26,35,39-46H,8-10,14,27-34H2,1-7H3,(H,50,52)
InChIKeyQRTUBWSLHTYLCW-UHFFFAOYSA-N
XLogP9.28
TPSA104.79 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds21
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-[[1-[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-[[1-[6-(2-ethoxyethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]-2-methylpropyl]carbamoyl]-4-pentylpyrrolidine-1-carboxylate (CID 69221507) is tert-butyl 2-[[1-[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-[[1-[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-[[1-[6-(2-ethoxyethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]-2-methylpropyl]carbamoyl]-4-pentylpyrrolidine-1-carboxylate is CCCCCC1CC(C(=O)NC(C(C)C)C2OC(CCOCC)C(OCc3ccccc3)C(OCc3ccccc3)C2OCc2ccccc2)N(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 2-[[1-[6-(2-ethoxyethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]-2-methylpropyl]carbamoyl]-4-pentylpyrrolidine-1-carboxylate?
The InChIKey is QRTUBWSLHTYLCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H70N2O8/c1-8-10-14-27-39-30-40(51(31-39)48(53)59-49(5,6)7)47(52)50-42(35(3)4)44-46(57-34-38-25-19-13-20-26-38)45(56-33-37-23-17-12-18-24-37)43(41(58-44)28-29-54-9-2)55-32-36-21-15-11-16-22-36/h11-13,15-26,35,39-46H,8-10,14,27-34H2,1-7H3,(H,50,52).
What are the key properties of tert-butyl 2-[[1-[6-(2-ethoxyethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]-2-methylpropyl]carbamoyl]-4-pentylpyrrolidine-1-carboxylate?
tert-butyl 2-[[1-[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, 21 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[1-[6-(2-ethoxyethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]-2-methylpropyl]carbamoyl]-4-pentylpyrrolidine-1-carboxylate is sourced from PubChem (CID 69221507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).