methyl (2S)-1-[2-methyl-4-oxo-6-phenyl-5-(thiophene-2-carbonylamino)hexanoyl]pyrrolidine-2-carboxylate

C24H28N2O5S — CID 70555692

IUPACmethyl (2S)-1-[2-methyl-4-oxo-6-phenyl-5-(thiophene-2-carbonylamino)hexanoyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CCCN1C(=O)C(C)CC(=O)C(Cc1ccccc1)NC(=O)c1cccs1
InChIInChI=1S/C24H28N2O5S/c1-16(23(29)26-12-6-10-19(26)24(30)31-2)14-20(27)18(15-17-8-4-3-5-9-17)25-22(28)21-11-7-13-32-21/h3-5,7-9,11,13,16,18-19H,6,10,12,14-15H2,1-2H3,(H,25,28)/t16?,18?,19-/m0/s1
InChIKeyNOFHVPAFSHUTFP-KVZIAJEVSA-N
MW456.56 g/mol
LogP2.85
Rot. Bonds9

About methyl (2S)-1-[2-methyl-4-oxo-6-phenyl-5-(thiophene-2-carbonylamino)hexanoyl]pyrrolidine-2-carboxylate

methyl (2S)-1-[2-methyl-4-oxo-6-phenyl-5-(thiophene-2-carbonylamino)hexanoyl]pyrrolidine-2-carboxylate (PubChem CID 70555692) has the molecular formula C24H28N2O5S and a molecular weight of 456.56 g/mol. Its IUPAC name is methyl (2S)-1-[2-methyl-4-oxo-6-phenyl-5-(thiophene-2-carbonylamino)hexanoyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-1-[2-methyl-4-oxo-6-phenyl-5-(thiophene-2-carbonylamino)hexanoyl]pyrrolidine-2-carboxylate
PubChem CID70555692
Molecular FormulaC24H28N2O5S
Molecular Weight456.56 g/mol
Exact Mass456.17
IUPAC Namemethyl (2S)-1-[2-methyl-4-oxo-6-phenyl-5-(thiophene-2-carbonylamino)hexanoyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CCCN1C(=O)C(C)CC(=O)C(Cc1ccccc1)NC(=O)c1cccs1
InChIInChI=1S/C24H28N2O5S/c1-16(23(29)26-12-6-10-19(26)24(30)31-2)14-20(27)18(15-17-8-4-3-5-9-17)25-22(28)21-11-7-13-32-21/h3-5,7-9,11,13,16,18-19H,6,10,12,14-15H2,1-2H3,(H,25,28)/t16?,18?,19-/m0/s1
InChIKeyNOFHVPAFSHUTFP-KVZIAJEVSA-N
XLogP2.85
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.56
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-1-[2-methyl-4-oxo-6-phenyl-5-(thiophene-2-carbonylamino)hexanoyl]pyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S)-1-[2-methyl-4-oxo-6-phenyl-5-(thiophene-2-carbonylamino)hexanoyl]pyrrolidine-2-carboxylate (CID 70555692) is methyl (2S)-1-[2-methyl-4-oxo-6-phenyl-5-(thiophene-2-carbonylamino)hexanoyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S)-1-[2-methyl-4-oxo-6-phenyl-5-(thiophene-2-carbonylamino)hexanoyl]pyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S)-1-[2-methyl-4-oxo-6-phenyl-5-(thiophene-2-carbonylamino)hexanoyl]pyrrolidine-2-carboxylate is COC(=O)[C@@H]1CCCN1C(=O)C(C)CC(=O)C(Cc1ccccc1)NC(=O)c1cccs1.
What is the InChIKey of methyl (2S)-1-[2-methyl-4-oxo-6-phenyl-5-(thiophene-2-carbonylamino)hexanoyl]pyrrolidine-2-carboxylate?
The InChIKey is NOFHVPAFSHUTFP-KVZIAJEVSA-N. The full InChI is InChI=1S/C24H28N2O5S/c1-16(23(29)26-12-6-10-19(26)24(30)31-2)14-20(27)18(15-17-8-4-3-5-9-17)25-22(28)21-11-7-13-32-21/h3-5,7-9,11,13,16,18-19H,6,10,12,14-15H2,1-2H3,(H,25,28)/t16?,18?,19-/m0/s1.
What are the key properties of methyl (2S)-1-[2-methyl-4-oxo-6-phenyl-5-(thiophene-2-carbonylamino)hexanoyl]pyrrolidine-2-carboxylate?
methyl (2S)-1-[2-methyl-4-oxo-6-phenyl-5-(thiophene-2-carbonylamino)hexanoyl]pyrrolidine-2-carboxylate has a molecular weight of 456.56 g/mol, XLogP of 2.85, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-1-[2-methyl-4-oxo-6-phenyl-5-(thiophene-2-carbonylamino)hexanoyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 70555692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).