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

C35H44N2O4 — CID 22863439

IUPACtert-butyl N-[4-[4-[[(2S,4R)-1-(2-naphthalen-1-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(CCc2cccc3ccccc23)C1=O
InChIInChI=1S/C35H44N2O4/c1-5-11-29-24-30(37(33(29)38)23-21-28-15-10-14-27-13-6-7-16-32(27)28)25-40-31-19-17-26(18-20-31)12-8-9-22-36-34(39)41-35(2,3)4/h5-7,10,13-20,29-30H,1,8-9,11-12,21-25H2,2-4H3,(H,36,39)/t29-,30+/m1/s1
InChIKeyAQADNRNMPDHBAD-IHLOFXLRSA-N
MW556.75 g/mol
LogP7.10
Rot. Bonds13

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

tert-butyl N-[4-[4-[[(2S,4R)-1-(2-naphthalen-1-ylethyl)-5-oxo-4-prop-2-enylpyrrolidin-2-yl]methoxy]phenyl]butyl]carbamate (PubChem CID 22863439) 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-1-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-1-ylethyl)-5-oxo-4-prop-2-enylpyrrolidin-2-yl]methoxy]phenyl]butyl]carbamate
PubChem CID22863439
Molecular FormulaC35H44N2O4
Molecular Weight556.75 g/mol
Exact Mass556.33
IUPAC Nametert-butyl N-[4-[4-[[(2S,4R)-1-(2-naphthalen-1-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(CCc2cccc3ccccc23)C1=O
InChIInChI=1S/C35H44N2O4/c1-5-11-29-24-30(37(33(29)38)23-21-28-15-10-14-27-13-6-7-16-32(27)28)25-40-31-19-17-26(18-20-31)12-8-9-22-36-34(39)41-35(2,3)4/h5-7,10,13-20,29-30H,1,8-9,11-12,21-25H2,2-4H3,(H,36,39)/t29-,30+/m1/s1
InChIKeyAQADNRNMPDHBAD-IHLOFXLRSA-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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Related Compounds

tert-butyl N-[4-[4-[[(2S,4R)-5-oxo-1-[3-(4-phenylmethoxyphenyl)propyl]-4-prop-2-enylpyrrolidin-2-yl]methoxy]phenyl]butyl]carbamate
CID 22863419
2-[(3S,5S)-1-benzyl-5-[[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]phenoxy]methyl]-2-oxopyrrolidin-3-yl]acetic acid
CID 22863512
3-[(3R,5S)-5-[[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoylamino]methyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]propanoic acid
CID 22863477
2-[(3S,5S)-5-[[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]phenoxy]methyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetic acid
CID 22863910
tert-butyl N-[5-(4-methoxyphenyl)pentyl]carbamate
CID 11716285
tert-butyl N-[4-[4-(2-hydroxyethoxy)phenyl]butyl]carbamate
CID 11500545
methyl 2-[(3S,5S)-5-[(4-aminophenoxy)methyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetate
CID 70045419
tert-butyl N-[4-[(2-naphthalen-2-ylacetyl)amino]butyl]carbamate
CID 19989025
ethyl 2-[(3S,5S)-5-[[4-(4-aminobutyl)phenoxy]methyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetate;hydrochloride
CID 70043824
methyl 2-[(3S,5S)-5-[[4-[2-(diaminomethylideneamino)ethyl]phenoxy]methyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetate
CID 22863664
tert-butyl N-[4-[4-[2-(pentan-3-ylamino)ethoxy]phenyl]butyl]carbamate
CID 142694596
tert-butyl N-[2-(1-ethenylnaphthalen-2-yl)ethyl]carbamate
CID 142472908

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[4-[[(2S,4R)-1-(2-naphthalen-1-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-1-ylethyl)-5-oxo-4-prop-2-enylpyrrolidin-2-yl]methoxy]phenyl]butyl]carbamate (CID 22863439) is tert-butyl N-[4-[4-[[(2S,4R)-1-(2-naphthalen-1-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-1-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-1-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(CCc2cccc3ccccc23)C1=O.
What is the InChIKey of tert-butyl N-[4-[4-[[(2S,4R)-1-(2-naphthalen-1-ylethyl)-5-oxo-4-prop-2-enylpyrrolidin-2-yl]methoxy]phenyl]butyl]carbamate?
The InChIKey is AQADNRNMPDHBAD-IHLOFXLRSA-N. The full InChI is InChI=1S/C35H44N2O4/c1-5-11-29-24-30(37(33(29)38)23-21-28-15-10-14-27-13-6-7-16-32(27)28)25-40-31-19-17-26(18-20-31)12-8-9-22-36-34(39)41-35(2,3)4/h5-7,10,13-20,29-30H,1,8-9,11-12,21-25H2,2-4H3,(H,36,39)/t29-,30+/m1/s1.
What are the key properties of tert-butyl N-[4-[4-[[(2S,4R)-1-(2-naphthalen-1-ylethyl)-5-oxo-4-prop-2-enylpyrrolidin-2-yl]methoxy]phenyl]butyl]carbamate?
tert-butyl N-[4-[4-[[(2S,4R)-1-(2-naphthalen-1-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-1-ylethyl)-5-oxo-4-prop-2-enylpyrrolidin-2-yl]methoxy]phenyl]butyl]carbamate is sourced from PubChem (CID 22863439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).