(2R,4S)-1-[2-(2,6-diethylanilino)-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-[4-(3-methylsulfanylpropoxy)phenyl]pyrrolidine-3-carboxylic acid

About (2R,4S)-1-[2-(2,6-diethylanilino)-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-[4-(3-methylsulfanylpropoxy)phenyl]pyrrolidine-3-carboxylic acid

(2R,4S)-1-[2-(2,6-diethylanilino)-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-[4-(3-methylsulfanylpropoxy)phenyl]pyrrolidine-3-carboxylic acid (PubChem CID 54181806) has the molecular formula C35H42N2O7S and a molecular weight of 634.80 g/mol. Its IUPAC name is (2R,4S)-1-[2-(2,6-diethylanilino)-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-[4-(3-methylsulfanylpropoxy)phenyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name	(2R,4S)-1-[2-(2,6-diethylanilino)-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-[4-(3-methylsulfanylpropoxy)phenyl]pyrrolidine-3-carboxylic acid
PubChem CID	54181806
Molecular Formula	C35H42N2O7S
Molecular Weight	634.80 g/mol
Exact Mass	634.27
IUPAC Name	(2R,4S)-1-[2-(2,6-diethylanilino)-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-[4-(3-methylsulfanylpropoxy)phenyl]pyrrolidine-3-carboxylic acid
SMILES	CCc1cccc(CC)c1NC(=O)CN1C[C@H](c2cc(OC)c3c(c2)OCO3)C(C(=O)O)[C@@H]1c1ccc(OCCCSC)cc1
InChI	InChI=1S/C35H42N2O7S/c1-5-22-9-7-10-23(6-2)32(22)36-30(38)20-37-19-27(25-17-28(41-3)34-29(18-25)43-21-44-34)31(35(39)40)33(37)24-11-13-26(14-12-24)42-15-8-16-45-4/h7,9-14,17-18,27,31,33H,5-6,8,15-16,19-21H2,1-4H3,(H,36,38)(H,39,40)/t27-,31?,33+/m1/s1
InChIKey	PCIKMWUPOHVYNW-ILECXOQISA-N
XLogP	6.16
TPSA	106.56 Å²
H-Bond Donors	2
H-Bond Acceptors	8
Rotatable Bonds	14
Heavy Atoms	45
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	634.80
LogP ≤ 5	6.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (2R,4S)-1-[2-(2,6-diethylanilino)-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-[4-(3-methylsulfanylpropoxy)phenyl]pyrrolidine-3-carboxylic acid?

The IUPAC name of (2R,4S)-1-[2-(2,6-diethylanilino)-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-[4-(3-methylsulfanylpropoxy)phenyl]pyrrolidine-3-carboxylic acid (CID 54181806) is (2R,4S)-1-[2-(2,6-diethylanilino)-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-[4-(3-methylsulfanylpropoxy)phenyl]pyrrolidine-3-carboxylic acid.

What is the SMILES notation for (2R,4S)-1-[2-(2,6-diethylanilino)-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-[4-(3-methylsulfanylpropoxy)phenyl]pyrrolidine-3-carboxylic acid?

The canonical SMILES for (2R,4S)-1-[2-(2,6-diethylanilino)-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-[4-(3-methylsulfanylpropoxy)phenyl]pyrrolidine-3-carboxylic acid is CCc1cccc(CC)c1NC(=O)CN1C[C@H](c2cc(OC)c3c(c2)OCO3)C(C(=O)O)[C@@H]1c1ccc(OCCCSC)cc1.

What is the InChIKey of (2R,4S)-1-[2-(2,6-diethylanilino)-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-[4-(3-methylsulfanylpropoxy)phenyl]pyrrolidine-3-carboxylic acid?

The InChIKey is PCIKMWUPOHVYNW-ILECXOQISA-N. The full InChI is InChI=1S/C35H42N2O7S/c1-5-22-9-7-10-23(6-2)32(22)36-30(38)20-37-19-27(25-17-28(41-3)34-29(18-25)43-21-44-34)31(35(39)40)33(37)24-11-13-26(14-12-24)42-15-8-16-45-4/h7,9-14,17-18,27,31,33H,5-6,8,15-16,19-21H2,1-4H3,(H,36,38)(H,39,40)/t27-,31?,33+/m1/s1.

What are the key properties of (2R,4S)-1-[2-(2,6-diethylanilino)-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-[4-(3-methylsulfanylpropoxy)phenyl]pyrrolidine-3-carboxylic acid?

(2R,4S)-1-[2-(2,6-diethylanilino)-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-[4-(3-methylsulfanylpropoxy)phenyl]pyrrolidine-3-carboxylic acid has a molecular weight of 634.80 g/mol, XLogP of 6.16, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,4S)-1-[2-(2,6-diethylanilino)-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-[4-(3-methylsulfanylpropoxy)phenyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 54181806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).