tert-butyl 2-[[2-methyl-1-[3,4,5-tris(phenylmethoxy)-6-prop-2-enyloxan-2-yl]propyl]carbamoyl]-4-pentylpyrrolidine-1-carboxylate

C48H66N2O7 — CID 69223885

IUPACtert-butyl 2-[[2-methyl-1-[3,4,5-tris(phenylmethoxy)-6-prop-2-enyloxan-2-yl]propyl]carbamoyl]-4-pentylpyrrolidine-1-carboxylate
SMILESC=CCC1OC(C(NC(=O)C2CC(CCCCC)CN2C(=O)OC(C)(C)C)C(C)C)C(OCc2ccccc2)C(OCc2ccccc2)C1OCc1ccccc1
InChIInChI=1S/C48H66N2O7/c1-8-10-14-28-38-29-39(50(30-38)47(52)57-48(5,6)7)46(51)49-41(34(3)4)43-45(55-33-37-26-19-13-20-27-37)44(54-32-36-24-17-12-18-25-36)42(40(56-43)21-9-2)53-31-35-22-15-11-16-23-35/h9,11-13,15-20,22-27,34,38-45H,2,8,10,14,21,28-33H2,1,3-7H3,(H,49,51)
InChIKeyRKLSNUOKVWTVEL-UHFFFAOYSA-N
MW783.06 g/mol
LogP9.43
Rot. Bonds19

About tert-butyl 2-[[2-methyl-1-[3,4,5-tris(phenylmethoxy)-6-prop-2-enyloxan-2-yl]propyl]carbamoyl]-4-pentylpyrrolidine-1-carboxylate

tert-butyl 2-[[2-methyl-1-[3,4,5-tris(phenylmethoxy)-6-prop-2-enyloxan-2-yl]propyl]carbamoyl]-4-pentylpyrrolidine-1-carboxylate (PubChem CID 69223885) has the molecular formula C48H66N2O7 and a molecular weight of 783.06 g/mol. Its IUPAC name is tert-butyl 2-[[2-methyl-1-[3,4,5-tris(phenylmethoxy)-6-prop-2-enyloxan-2-yl]propyl]carbamoyl]-4-pentylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[[2-methyl-1-[3,4,5-tris(phenylmethoxy)-6-prop-2-enyloxan-2-yl]propyl]carbamoyl]-4-pentylpyrrolidine-1-carboxylate
PubChem CID69223885
Molecular FormulaC48H66N2O7
Molecular Weight783.06 g/mol
Exact Mass782.49
IUPAC Nametert-butyl 2-[[2-methyl-1-[3,4,5-tris(phenylmethoxy)-6-prop-2-enyloxan-2-yl]propyl]carbamoyl]-4-pentylpyrrolidine-1-carboxylate
SMILESC=CCC1OC(C(NC(=O)C2CC(CCCCC)CN2C(=O)OC(C)(C)C)C(C)C)C(OCc2ccccc2)C(OCc2ccccc2)C1OCc1ccccc1
InChIInChI=1S/C48H66N2O7/c1-8-10-14-28-38-29-39(50(30-38)47(52)57-48(5,6)7)46(51)49-41(34(3)4)43-45(55-33-37-26-19-13-20-27-37)44(54-32-36-24-17-12-18-25-36)42(40(56-43)21-9-2)53-31-35-22-15-11-16-23-35/h9,11-13,15-20,22-27,34,38-45H,2,8,10,14,21,28-33H2,1,3-7H3,(H,49,51)
InChIKeyRKLSNUOKVWTVEL-UHFFFAOYSA-N
XLogP9.43
TPSA95.56 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds19
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500783.06
LogP ≤ 59.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[2-methyl-1-[3,4,5-tris(phenylmethoxy)-6-prop-2-enyloxan-2-yl]propyl]carbamoyl]-4-pentylpyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[[2-methyl-1-[3,4,5-tris(phenylmethoxy)-6-prop-2-enyloxan-2-yl]propyl]carbamoyl]-4-pentylpyrrolidine-1-carboxylate (CID 69223885) is tert-butyl 2-[[2-methyl-1-[3,4,5-tris(phenylmethoxy)-6-prop-2-enyloxan-2-yl]propyl]carbamoyl]-4-pentylpyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[[2-methyl-1-[3,4,5-tris(phenylmethoxy)-6-prop-2-enyloxan-2-yl]propyl]carbamoyl]-4-pentylpyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[[2-methyl-1-[3,4,5-tris(phenylmethoxy)-6-prop-2-enyloxan-2-yl]propyl]carbamoyl]-4-pentylpyrrolidine-1-carboxylate is C=CCC1OC(C(NC(=O)C2CC(CCCCC)CN2C(=O)OC(C)(C)C)C(C)C)C(OCc2ccccc2)C(OCc2ccccc2)C1OCc1ccccc1.
What is the InChIKey of tert-butyl 2-[[2-methyl-1-[3,4,5-tris(phenylmethoxy)-6-prop-2-enyloxan-2-yl]propyl]carbamoyl]-4-pentylpyrrolidine-1-carboxylate?
The InChIKey is RKLSNUOKVWTVEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H66N2O7/c1-8-10-14-28-38-29-39(50(30-38)47(52)57-48(5,6)7)46(51)49-41(34(3)4)43-45(55-33-37-26-19-13-20-27-37)44(54-32-36-24-17-12-18-25-36)42(40(56-43)21-9-2)53-31-35-22-15-11-16-23-35/h9,11-13,15-20,22-27,34,38-45H,2,8,10,14,21,28-33H2,1,3-7H3,(H,49,51).
What are the key properties of tert-butyl 2-[[2-methyl-1-[3,4,5-tris(phenylmethoxy)-6-prop-2-enyloxan-2-yl]propyl]carbamoyl]-4-pentylpyrrolidine-1-carboxylate?
tert-butyl 2-[[2-methyl-1-[3,4,5-tris(phenylmethoxy)-6-prop-2-enyloxan-2-yl]propyl]carbamoyl]-4-pentylpyrrolidine-1-carboxylate has a molecular weight of 783.06 g/mol, XLogP of 9.43, 19 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[2-methyl-1-[3,4,5-tris(phenylmethoxy)-6-prop-2-enyloxan-2-yl]propyl]carbamoyl]-4-pentylpyrrolidine-1-carboxylate is sourced from PubChem (CID 69223885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).