methyl 3,4-dibenzoyl-5-(5-methylthiophen-2-yl)-2-propan-2-ylpyrrolidine-2-carboxylate

C28H29NO4S — CID 138377427

IUPACmethyl 3,4-dibenzoyl-5-(5-methylthiophen-2-yl)-2-propan-2-ylpyrrolidine-2-carboxylate
SMILESCOC(=O)C1(C(C)C)NC(c2ccc(C)s2)C(C(=O)c2ccccc2)C1C(=O)c1ccccc1
InChIInChI=1S/C28H29NO4S/c1-17(2)28(27(32)33-4)23(26(31)20-13-9-6-10-14-20)22(25(30)19-11-7-5-8-12-19)24(29-28)21-16-15-18(3)34-21/h5-17,22-24,29H,1-4H3
InChIKeyNRIXIDYTXRHLJC-UHFFFAOYSA-N
MW475.61 g/mol
LogP5.27
Rot. Bonds7

About methyl 3,4-dibenzoyl-5-(5-methylthiophen-2-yl)-2-propan-2-ylpyrrolidine-2-carboxylate

methyl 3,4-dibenzoyl-5-(5-methylthiophen-2-yl)-2-propan-2-ylpyrrolidine-2-carboxylate (PubChem CID 138377427) has the molecular formula C28H29NO4S and a molecular weight of 475.61 g/mol. Its IUPAC name is methyl 3,4-dibenzoyl-5-(5-methylthiophen-2-yl)-2-propan-2-ylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 3,4-dibenzoyl-5-(5-methylthiophen-2-yl)-2-propan-2-ylpyrrolidine-2-carboxylate
PubChem CID138377427
Molecular FormulaC28H29NO4S
Molecular Weight475.61 g/mol
Exact Mass475.18
IUPAC Namemethyl 3,4-dibenzoyl-5-(5-methylthiophen-2-yl)-2-propan-2-ylpyrrolidine-2-carboxylate
SMILESCOC(=O)C1(C(C)C)NC(c2ccc(C)s2)C(C(=O)c2ccccc2)C1C(=O)c1ccccc1
InChIInChI=1S/C28H29NO4S/c1-17(2)28(27(32)33-4)23(26(31)20-13-9-6-10-14-20)22(25(30)19-11-7-5-8-12-19)24(29-28)21-16-15-18(3)34-21/h5-17,22-24,29H,1-4H3
InChIKeyNRIXIDYTXRHLJC-UHFFFAOYSA-N
XLogP5.27
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.61
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 3,4-dibenzoyl-5-(5-methylthiophen-2-yl)-2-propan-2-ylpyrrolidine-2-carboxylate?
The IUPAC name of methyl 3,4-dibenzoyl-5-(5-methylthiophen-2-yl)-2-propan-2-ylpyrrolidine-2-carboxylate (CID 138377427) is methyl 3,4-dibenzoyl-5-(5-methylthiophen-2-yl)-2-propan-2-ylpyrrolidine-2-carboxylate.
What is the SMILES notation for methyl 3,4-dibenzoyl-5-(5-methylthiophen-2-yl)-2-propan-2-ylpyrrolidine-2-carboxylate?
The canonical SMILES for methyl 3,4-dibenzoyl-5-(5-methylthiophen-2-yl)-2-propan-2-ylpyrrolidine-2-carboxylate is COC(=O)C1(C(C)C)NC(c2ccc(C)s2)C(C(=O)c2ccccc2)C1C(=O)c1ccccc1.
What is the InChIKey of methyl 3,4-dibenzoyl-5-(5-methylthiophen-2-yl)-2-propan-2-ylpyrrolidine-2-carboxylate?
The InChIKey is NRIXIDYTXRHLJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29NO4S/c1-17(2)28(27(32)33-4)23(26(31)20-13-9-6-10-14-20)22(25(30)19-11-7-5-8-12-19)24(29-28)21-16-15-18(3)34-21/h5-17,22-24,29H,1-4H3.
What are the key properties of methyl 3,4-dibenzoyl-5-(5-methylthiophen-2-yl)-2-propan-2-ylpyrrolidine-2-carboxylate?
methyl 3,4-dibenzoyl-5-(5-methylthiophen-2-yl)-2-propan-2-ylpyrrolidine-2-carboxylate has a molecular weight of 475.61 g/mol, XLogP of 5.27, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,4-dibenzoyl-5-(5-methylthiophen-2-yl)-2-propan-2-ylpyrrolidine-2-carboxylate is sourced from PubChem (CID 138377427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).