(2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-2-(3-fluoro-4-methoxyphenyl)-1-[2-[2-methoxyethyl(pentylsulfonyl)amino]ethyl]pyrrolidine-3-carboxylic acid

About (2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-2-(3-fluoro-4-methoxyphenyl)-1-[2-[2-methoxyethyl(pentylsulfonyl)amino]ethyl]pyrrolidine-3-carboxylic acid

(2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-2-(3-fluoro-4-methoxyphenyl)-1-[2-[2-methoxyethyl(pentylsulfonyl)amino]ethyl]pyrrolidine-3-carboxylic acid (PubChem CID 11960390) has the molecular formula C29H39FN2O8S and a molecular weight of 594.70 g/mol. Its IUPAC name is (2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-2-(3-fluoro-4-methoxyphenyl)-1-[2-[2-methoxyethyl(pentylsulfonyl)amino]ethyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name	(2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-2-(3-fluoro-4-methoxyphenyl)-1-[2-[2-methoxyethyl(pentylsulfonyl)amino]ethyl]pyrrolidine-3-carboxylic acid
PubChem CID	11960390
Molecular Formula	C29H39FN2O8S
Molecular Weight	594.70 g/mol
Exact Mass	594.24
IUPAC Name	(2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-2-(3-fluoro-4-methoxyphenyl)-1-[2-[2-methoxyethyl(pentylsulfonyl)amino]ethyl]pyrrolidine-3-carboxylic acid
SMILES	CCCCCS(=O)(=O)N(CCOC)CCN1C[C@H](c2ccc3c(c2)OCO3)[C@@H](C(=O)O)[C@@H]1c1ccc(OC)c(F)c1
InChI	InChI=1S/C29H39FN2O8S/c1-4-5-6-15-41(35,36)32(13-14-37-2)12-11-31-18-22(20-7-10-25-26(17-20)40-19-39-25)27(29(33)34)28(31)21-8-9-24(38-3)23(30)16-21/h7-10,16-17,22,27-28H,4-6,11-15,18-19H2,1-3H3,(H,33,34)/t22-,27-,28+/m1/s1
InChIKey	RFJPXMGDMREBJY-OFEZKSIWSA-N
XLogP	3.87
TPSA	114.84 Å²
H-Bond Donors	1
H-Bond Acceptors	8
Rotatable Bonds	15
Heavy Atoms	41
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	594.70
LogP ≤ 5	3.87
H-Bond Donors ≤ 5	1
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,3R,4S)-4-(1,3-benzodioxol-5-yl)-2-(3-fluoro-4-methoxyphenyl)-1-[2-[2-methoxyethyl(pentylsulfonyl)amino]ethyl]pyrrolidine-3-carboxylic acid?

The IUPAC name of (2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-2-(3-fluoro-4-methoxyphenyl)-1-[2-[2-methoxyethyl(pentylsulfonyl)amino]ethyl]pyrrolidine-3-carboxylic acid (CID 11960390) is (2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-2-(3-fluoro-4-methoxyphenyl)-1-[2-[2-methoxyethyl(pentylsulfonyl)amino]ethyl]pyrrolidine-3-carboxylic acid.

What is the SMILES notation for (2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-2-(3-fluoro-4-methoxyphenyl)-1-[2-[2-methoxyethyl(pentylsulfonyl)amino]ethyl]pyrrolidine-3-carboxylic acid?

The canonical SMILES for (2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-2-(3-fluoro-4-methoxyphenyl)-1-[2-[2-methoxyethyl(pentylsulfonyl)amino]ethyl]pyrrolidine-3-carboxylic acid is CCCCCS(=O)(=O)N(CCOC)CCN1C[C@H](c2ccc3c(c2)OCO3)[C@@H](C(=O)O)[C@@H]1c1ccc(OC)c(F)c1.

What is the InChIKey of (2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-2-(3-fluoro-4-methoxyphenyl)-1-[2-[2-methoxyethyl(pentylsulfonyl)amino]ethyl]pyrrolidine-3-carboxylic acid?

The InChIKey is RFJPXMGDMREBJY-OFEZKSIWSA-N. The full InChI is InChI=1S/C29H39FN2O8S/c1-4-5-6-15-41(35,36)32(13-14-37-2)12-11-31-18-22(20-7-10-25-26(17-20)40-19-39-25)27(29(33)34)28(31)21-8-9-24(38-3)23(30)16-21/h7-10,16-17,22,27-28H,4-6,11-15,18-19H2,1-3H3,(H,33,34)/t22-,27-,28+/m1/s1.

What are the key properties of (2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-2-(3-fluoro-4-methoxyphenyl)-1-[2-[2-methoxyethyl(pentylsulfonyl)amino]ethyl]pyrrolidine-3-carboxylic acid?

(2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-2-(3-fluoro-4-methoxyphenyl)-1-[2-[2-methoxyethyl(pentylsulfonyl)amino]ethyl]pyrrolidine-3-carboxylic acid has a molecular weight of 594.70 g/mol, XLogP of 3.87, 15 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-2-(3-fluoro-4-methoxyphenyl)-1-[2-[2-methoxyethyl(pentylsulfonyl)amino]ethyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 11960390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).