tert-butyl N-[4-[4-[[(2S,4R)-1-(2-naphthalen-2-ylethyl)-5-oxo-4-prop-2-enylpyrrolidin-2-yl]methoxy]phenyl]butyl]carbamate

C35H44N2O4 — CID 22863440

IUPACtert-butyl N-[4-[4-[[(2S,4R)-1-(2-naphthalen-2-ylethyl)-5-oxo-4-prop-2-enylpyrrolidin-2-yl]methoxy]phenyl]butyl]carbamate
SMILESC=CC[C@@H]1C[C@@H](COc2ccc(CCCCNC(=O)OC(C)(C)C)cc2)N(CCc2ccc3ccccc3c2)C1=O
InChIInChI=1S/C35H44N2O4/c1-5-10-30-24-31(37(33(30)38)22-20-27-14-17-28-12-6-7-13-29(28)23-27)25-40-32-18-15-26(16-19-32)11-8-9-21-36-34(39)41-35(2,3)4/h5-7,12-19,23,30-31H,1,8-11,20-22,24-25H2,2-4H3,(H,36,39)/t30-,31+/m1/s1
InChIKeyGCBSTVJQWUPCGP-JSOSNVBQSA-N
MW556.75 g/mol
LogP7.10
Rot. Bonds13

About tert-butyl N-[4-[4-[[(2S,4R)-1-(2-naphthalen-2-ylethyl)-5-oxo-4-prop-2-enylpyrrolidin-2-yl]methoxy]phenyl]butyl]carbamate

tert-butyl N-[4-[4-[[(2S,4R)-1-(2-naphthalen-2-ylethyl)-5-oxo-4-prop-2-enylpyrrolidin-2-yl]methoxy]phenyl]butyl]carbamate (PubChem CID 22863440) has the molecular formula C35H44N2O4 and a molecular weight of 556.75 g/mol. Its IUPAC name is tert-butyl N-[4-[4-[[(2S,4R)-1-(2-naphthalen-2-ylethyl)-5-oxo-4-prop-2-enylpyrrolidin-2-yl]methoxy]phenyl]butyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[4-[[(2S,4R)-1-(2-naphthalen-2-ylethyl)-5-oxo-4-prop-2-enylpyrrolidin-2-yl]methoxy]phenyl]butyl]carbamate
PubChem CID22863440
Molecular FormulaC35H44N2O4
Molecular Weight556.75 g/mol
Exact Mass556.33
IUPAC Nametert-butyl N-[4-[4-[[(2S,4R)-1-(2-naphthalen-2-ylethyl)-5-oxo-4-prop-2-enylpyrrolidin-2-yl]methoxy]phenyl]butyl]carbamate
SMILESC=CC[C@@H]1C[C@@H](COc2ccc(CCCCNC(=O)OC(C)(C)C)cc2)N(CCc2ccc3ccccc3c2)C1=O
InChIInChI=1S/C35H44N2O4/c1-5-10-30-24-31(37(33(30)38)22-20-27-14-17-28-12-6-7-13-29(28)23-27)25-40-32-18-15-26(16-19-32)11-8-9-21-36-34(39)41-35(2,3)4/h5-7,12-19,23,30-31H,1,8-11,20-22,24-25H2,2-4H3,(H,36,39)/t30-,31+/m1/s1
InChIKeyGCBSTVJQWUPCGP-JSOSNVBQSA-N
XLogP7.10
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.75
LogP ≤ 57.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 N-[4-[4-[[(2S,4R)-1-(2-naphthalen-2-ylethyl)-5-oxo-4-prop-2-enylpyrrolidin-2-yl]methoxy]phenyl]butyl]carbamate?
The IUPAC name of tert-butyl N-[4-[4-[[(2S,4R)-1-(2-naphthalen-2-ylethyl)-5-oxo-4-prop-2-enylpyrrolidin-2-yl]methoxy]phenyl]butyl]carbamate (CID 22863440) is tert-butyl N-[4-[4-[[(2S,4R)-1-(2-naphthalen-2-ylethyl)-5-oxo-4-prop-2-enylpyrrolidin-2-yl]methoxy]phenyl]butyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[4-[[(2S,4R)-1-(2-naphthalen-2-ylethyl)-5-oxo-4-prop-2-enylpyrrolidin-2-yl]methoxy]phenyl]butyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[4-[[(2S,4R)-1-(2-naphthalen-2-ylethyl)-5-oxo-4-prop-2-enylpyrrolidin-2-yl]methoxy]phenyl]butyl]carbamate is C=CC[C@@H]1C[C@@H](COc2ccc(CCCCNC(=O)OC(C)(C)C)cc2)N(CCc2ccc3ccccc3c2)C1=O.
What is the InChIKey of tert-butyl N-[4-[4-[[(2S,4R)-1-(2-naphthalen-2-ylethyl)-5-oxo-4-prop-2-enylpyrrolidin-2-yl]methoxy]phenyl]butyl]carbamate?
The InChIKey is GCBSTVJQWUPCGP-JSOSNVBQSA-N. The full InChI is InChI=1S/C35H44N2O4/c1-5-10-30-24-31(37(33(30)38)22-20-27-14-17-28-12-6-7-13-29(28)23-27)25-40-32-18-15-26(16-19-32)11-8-9-21-36-34(39)41-35(2,3)4/h5-7,12-19,23,30-31H,1,8-11,20-22,24-25H2,2-4H3,(H,36,39)/t30-,31+/m1/s1.
What are the key properties of tert-butyl N-[4-[4-[[(2S,4R)-1-(2-naphthalen-2-ylethyl)-5-oxo-4-prop-2-enylpyrrolidin-2-yl]methoxy]phenyl]butyl]carbamate?
tert-butyl N-[4-[4-[[(2S,4R)-1-(2-naphthalen-2-ylethyl)-5-oxo-4-prop-2-enylpyrrolidin-2-yl]methoxy]phenyl]butyl]carbamate has a molecular weight of 556.75 g/mol, XLogP of 7.10, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[4-[[(2S,4R)-1-(2-naphthalen-2-ylethyl)-5-oxo-4-prop-2-enylpyrrolidin-2-yl]methoxy]phenyl]butyl]carbamate is sourced from PubChem (CID 22863440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).