tert-butyl [5-[[3-methylbutanoyl(2-naphthalen-1-ylethyl)amino]methyl]pyrrolidin-3-yl]sulfanylformate

C27H38N2O3S — CID 18617186

IUPACtert-butyl [5-[[3-methylbutanoyl(2-naphthalen-1-ylethyl)amino]methyl]pyrrolidin-3-yl]sulfanylformate
SMILESCC(C)CC(=O)N(CCc1cccc2ccccc12)CC1CC(SC(=O)OC(C)(C)C)CN1
InChIInChI=1S/C27H38N2O3S/c1-19(2)15-25(30)29(14-13-21-11-8-10-20-9-6-7-12-24(20)21)18-22-16-23(17-28-22)33-26(31)32-27(3,4)5/h6-12,19,22-23,28H,13-18H2,1-5H3
InChIKeyGWANIPOPNKAWEI-UHFFFAOYSA-N
MW470.68 g/mol
LogP5.66
Rot. Bonds8

About tert-butyl [5-[[3-methylbutanoyl(2-naphthalen-1-ylethyl)amino]methyl]pyrrolidin-3-yl]sulfanylformate

tert-butyl [5-[[3-methylbutanoyl(2-naphthalen-1-ylethyl)amino]methyl]pyrrolidin-3-yl]sulfanylformate (PubChem CID 18617186) has the molecular formula C27H38N2O3S and a molecular weight of 470.68 g/mol. Its IUPAC name is tert-butyl [5-[[3-methylbutanoyl(2-naphthalen-1-ylethyl)amino]methyl]pyrrolidin-3-yl]sulfanylformate.

Molecular Properties

Compound Nametert-butyl [5-[[3-methylbutanoyl(2-naphthalen-1-ylethyl)amino]methyl]pyrrolidin-3-yl]sulfanylformate
PubChem CID18617186
Molecular FormulaC27H38N2O3S
Molecular Weight470.68 g/mol
Exact Mass470.26
IUPAC Nametert-butyl [5-[[3-methylbutanoyl(2-naphthalen-1-ylethyl)amino]methyl]pyrrolidin-3-yl]sulfanylformate
SMILESCC(C)CC(=O)N(CCc1cccc2ccccc12)CC1CC(SC(=O)OC(C)(C)C)CN1
InChIInChI=1S/C27H38N2O3S/c1-19(2)15-25(30)29(14-13-21-11-8-10-20-9-6-7-12-24(20)21)18-22-16-23(17-28-22)33-26(31)32-27(3,4)5/h6-12,19,22-23,28H,13-18H2,1-5H3
InChIKeyGWANIPOPNKAWEI-UHFFFAOYSA-N
XLogP5.66
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.68
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl [5-[[3-methylbutanoyl(2-naphthalen-1-ylethyl)amino]methyl]pyrrolidin-3-yl]sulfanylformate?
The IUPAC name of tert-butyl [5-[[3-methylbutanoyl(2-naphthalen-1-ylethyl)amino]methyl]pyrrolidin-3-yl]sulfanylformate (CID 18617186) is tert-butyl [5-[[3-methylbutanoyl(2-naphthalen-1-ylethyl)amino]methyl]pyrrolidin-3-yl]sulfanylformate.
What is the SMILES notation for tert-butyl [5-[[3-methylbutanoyl(2-naphthalen-1-ylethyl)amino]methyl]pyrrolidin-3-yl]sulfanylformate?
The canonical SMILES for tert-butyl [5-[[3-methylbutanoyl(2-naphthalen-1-ylethyl)amino]methyl]pyrrolidin-3-yl]sulfanylformate is CC(C)CC(=O)N(CCc1cccc2ccccc12)CC1CC(SC(=O)OC(C)(C)C)CN1.
What is the InChIKey of tert-butyl [5-[[3-methylbutanoyl(2-naphthalen-1-ylethyl)amino]methyl]pyrrolidin-3-yl]sulfanylformate?
The InChIKey is GWANIPOPNKAWEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38N2O3S/c1-19(2)15-25(30)29(14-13-21-11-8-10-20-9-6-7-12-24(20)21)18-22-16-23(17-28-22)33-26(31)32-27(3,4)5/h6-12,19,22-23,28H,13-18H2,1-5H3.
What are the key properties of tert-butyl [5-[[3-methylbutanoyl(2-naphthalen-1-ylethyl)amino]methyl]pyrrolidin-3-yl]sulfanylformate?
tert-butyl [5-[[3-methylbutanoyl(2-naphthalen-1-ylethyl)amino]methyl]pyrrolidin-3-yl]sulfanylformate has a molecular weight of 470.68 g/mol, XLogP of 5.66, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl [5-[[3-methylbutanoyl(2-naphthalen-1-ylethyl)amino]methyl]pyrrolidin-3-yl]sulfanylformate is sourced from PubChem (CID 18617186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).