tert-butyl 4-[(4-methylphenyl)sulfonylamino]-2-[3-(2-methylpropyl)-2-oxo-1-(2-phenylethyl)pyrrolidin-3-yl]butanoate

C31H44N2O5S — CID 19705505

IUPACtert-butyl 4-[(4-methylphenyl)sulfonylamino]-2-[3-(2-methylpropyl)-2-oxo-1-(2-phenylethyl)pyrrolidin-3-yl]butanoate
SMILESCc1ccc(S(=O)(=O)NCCC(C(=O)OC(C)(C)C)C2(CC(C)C)CCN(CCc3ccccc3)C2=O)cc1
InChIInChI=1S/C31H44N2O5S/c1-23(2)22-31(18-21-33(29(31)35)20-17-25-10-8-7-9-11-25)27(28(34)38-30(4,5)6)16-19-32-39(36,37)26-14-12-24(3)13-15-26/h7-15,23,27,32H,16-22H2,1-6H3
InChIKeyQPPVTKLSGBAFIF-UHFFFAOYSA-N
MW556.77 g/mol
LogP5.13
Rot. Bonds12

About tert-butyl 4-[(4-methylphenyl)sulfonylamino]-2-[3-(2-methylpropyl)-2-oxo-1-(2-phenylethyl)pyrrolidin-3-yl]butanoate

tert-butyl 4-[(4-methylphenyl)sulfonylamino]-2-[3-(2-methylpropyl)-2-oxo-1-(2-phenylethyl)pyrrolidin-3-yl]butanoate (PubChem CID 19705505) has the molecular formula C31H44N2O5S and a molecular weight of 556.77 g/mol. Its IUPAC name is tert-butyl 4-[(4-methylphenyl)sulfonylamino]-2-[3-(2-methylpropyl)-2-oxo-1-(2-phenylethyl)pyrrolidin-3-yl]butanoate.

Molecular Properties

Compound Nametert-butyl 4-[(4-methylphenyl)sulfonylamino]-2-[3-(2-methylpropyl)-2-oxo-1-(2-phenylethyl)pyrrolidin-3-yl]butanoate
PubChem CID19705505
Molecular FormulaC31H44N2O5S
Molecular Weight556.77 g/mol
Exact Mass556.30
IUPAC Nametert-butyl 4-[(4-methylphenyl)sulfonylamino]-2-[3-(2-methylpropyl)-2-oxo-1-(2-phenylethyl)pyrrolidin-3-yl]butanoate
SMILESCc1ccc(S(=O)(=O)NCCC(C(=O)OC(C)(C)C)C2(CC(C)C)CCN(CCc3ccccc3)C2=O)cc1
InChIInChI=1S/C31H44N2O5S/c1-23(2)22-31(18-21-33(29(31)35)20-17-25-10-8-7-9-11-25)27(28(34)38-30(4,5)6)16-19-32-39(36,37)26-14-12-24(3)13-15-26/h7-15,23,27,32H,16-22H2,1-6H3
InChIKeyQPPVTKLSGBAFIF-UHFFFAOYSA-N
XLogP5.13
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.77
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(4-methylphenyl)sulfonylamino]-2-[3-(2-methylpropyl)-2-oxo-1-(2-phenylethyl)pyrrolidin-3-yl]butanoate?
The IUPAC name of tert-butyl 4-[(4-methylphenyl)sulfonylamino]-2-[3-(2-methylpropyl)-2-oxo-1-(2-phenylethyl)pyrrolidin-3-yl]butanoate (CID 19705505) is tert-butyl 4-[(4-methylphenyl)sulfonylamino]-2-[3-(2-methylpropyl)-2-oxo-1-(2-phenylethyl)pyrrolidin-3-yl]butanoate.
What is the SMILES notation for tert-butyl 4-[(4-methylphenyl)sulfonylamino]-2-[3-(2-methylpropyl)-2-oxo-1-(2-phenylethyl)pyrrolidin-3-yl]butanoate?
The canonical SMILES for tert-butyl 4-[(4-methylphenyl)sulfonylamino]-2-[3-(2-methylpropyl)-2-oxo-1-(2-phenylethyl)pyrrolidin-3-yl]butanoate is Cc1ccc(S(=O)(=O)NCCC(C(=O)OC(C)(C)C)C2(CC(C)C)CCN(CCc3ccccc3)C2=O)cc1.
What is the InChIKey of tert-butyl 4-[(4-methylphenyl)sulfonylamino]-2-[3-(2-methylpropyl)-2-oxo-1-(2-phenylethyl)pyrrolidin-3-yl]butanoate?
The InChIKey is QPPVTKLSGBAFIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H44N2O5S/c1-23(2)22-31(18-21-33(29(31)35)20-17-25-10-8-7-9-11-25)27(28(34)38-30(4,5)6)16-19-32-39(36,37)26-14-12-24(3)13-15-26/h7-15,23,27,32H,16-22H2,1-6H3.
What are the key properties of tert-butyl 4-[(4-methylphenyl)sulfonylamino]-2-[3-(2-methylpropyl)-2-oxo-1-(2-phenylethyl)pyrrolidin-3-yl]butanoate?
tert-butyl 4-[(4-methylphenyl)sulfonylamino]-2-[3-(2-methylpropyl)-2-oxo-1-(2-phenylethyl)pyrrolidin-3-yl]butanoate has a molecular weight of 556.77 g/mol, XLogP of 5.13, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(4-methylphenyl)sulfonylamino]-2-[3-(2-methylpropyl)-2-oxo-1-(2-phenylethyl)pyrrolidin-3-yl]butanoate is sourced from PubChem (CID 19705505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).