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

C47H66N2O8 — CID 69224620

IUPACtert-butyl 2-[[1-[6-(2-hydroxyethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]-2-methylpropyl]carbamoyl]-4-pentylpyrrolidine-1-carboxylate
SMILESCCCCCC1CC(C(=O)NC(C(C)C)C2OC(CCO)C(OCc3ccccc3)C(OCc3ccccc3)C2OCc2ccccc2)N(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C47H66N2O8/c1-7-8-12-25-37-28-38(49(29-37)46(52)57-47(4,5)6)45(51)48-40(33(2)3)42-44(55-32-36-23-17-11-18-24-36)43(54-31-35-21-15-10-16-22-35)41(39(56-42)26-27-50)53-30-34-19-13-9-14-20-34/h9-11,13-24,33,37-44,50H,7-8,12,25-32H2,1-6H3,(H,48,51)
InChIKeyOXFPPTCLTXCCIX-UHFFFAOYSA-N
MW787.05 g/mol
LogP8.24
Rot. Bonds19

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

tert-butyl 2-[[1-[6-(2-hydroxyethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]-2-methylpropyl]carbamoyl]-4-pentylpyrrolidine-1-carboxylate (PubChem CID 69224620) has the molecular formula C47H66N2O8 and a molecular weight of 787.05 g/mol. Its IUPAC name is tert-butyl 2-[[1-[6-(2-hydroxyethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]-2-methylpropyl]carbamoyl]-4-pentylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[[1-[6-(2-hydroxyethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]-2-methylpropyl]carbamoyl]-4-pentylpyrrolidine-1-carboxylate
PubChem CID69224620
Molecular FormulaC47H66N2O8
Molecular Weight787.05 g/mol
Exact Mass786.48
IUPAC Nametert-butyl 2-[[1-[6-(2-hydroxyethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]-2-methylpropyl]carbamoyl]-4-pentylpyrrolidine-1-carboxylate
SMILESCCCCCC1CC(C(=O)NC(C(C)C)C2OC(CCO)C(OCc3ccccc3)C(OCc3ccccc3)C2OCc2ccccc2)N(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C47H66N2O8/c1-7-8-12-25-37-28-38(49(29-37)46(52)57-47(4,5)6)45(51)48-40(33(2)3)42-44(55-32-36-23-17-11-18-24-36)43(54-31-35-21-15-10-16-22-35)41(39(56-42)26-27-50)53-30-34-19-13-9-14-20-34/h9-11,13-24,33,37-44,50H,7-8,12,25-32H2,1-6H3,(H,48,51)
InChIKeyOXFPPTCLTXCCIX-UHFFFAOYSA-N
XLogP8.24
TPSA115.79 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds19
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500787.05
LogP ≤ 58.24
H-Bond Donors ≤ 52
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-hydroxyethyl)-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-hydroxyethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]-2-methylpropyl]carbamoyl]-4-pentylpyrrolidine-1-carboxylate (CID 69224620) is tert-butyl 2-[[1-[6-(2-hydroxyethyl)-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-hydroxyethyl)-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-hydroxyethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]-2-methylpropyl]carbamoyl]-4-pentylpyrrolidine-1-carboxylate is CCCCCC1CC(C(=O)NC(C(C)C)C2OC(CCO)C(OCc3ccccc3)C(OCc3ccccc3)C2OCc2ccccc2)N(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 2-[[1-[6-(2-hydroxyethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]-2-methylpropyl]carbamoyl]-4-pentylpyrrolidine-1-carboxylate?
The InChIKey is OXFPPTCLTXCCIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H66N2O8/c1-7-8-12-25-37-28-38(49(29-37)46(52)57-47(4,5)6)45(51)48-40(33(2)3)42-44(55-32-36-23-17-11-18-24-36)43(54-31-35-21-15-10-16-22-35)41(39(56-42)26-27-50)53-30-34-19-13-9-14-20-34/h9-11,13-24,33,37-44,50H,7-8,12,25-32H2,1-6H3,(H,48,51).
What are the key properties of tert-butyl 2-[[1-[6-(2-hydroxyethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]-2-methylpropyl]carbamoyl]-4-pentylpyrrolidine-1-carboxylate?
tert-butyl 2-[[1-[6-(2-hydroxyethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]-2-methylpropyl]carbamoyl]-4-pentylpyrrolidine-1-carboxylate has a molecular weight of 787.05 g/mol, XLogP of 8.24, 19 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[1-[6-(2-hydroxyethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]-2-methylpropyl]carbamoyl]-4-pentylpyrrolidine-1-carboxylate is sourced from PubChem (CID 69224620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).