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

C30H41FN2O7S — CID 10210629

IUPAC(2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-2-(3-fluoro-4-methoxyphenyl)-1-[2-[hexylsulfonyl(propyl)amino]ethyl]pyrrolidine-3-carboxylic acid
SMILESCCCCCCS(=O)(=O)N(CCC)CCN1C[C@H](c2ccc3c(c2)OCO3)[C@@H](C(=O)O)[C@@H]1c1ccc(OC)c(F)c1
InChIInChI=1S/C30H41FN2O7S/c1-4-6-7-8-16-41(36,37)33(13-5-2)15-14-32-19-23(21-9-12-26-27(18-21)40-20-39-26)28(30(34)35)29(32)22-10-11-25(38-3)24(31)17-22/h9-12,17-18,23,28-29H,4-8,13-16,19-20H2,1-3H3,(H,34,35)/t23-,28-,29+/m1/s1
InChIKeyWELUHUKTVXHVBY-ZPJFYFFZSA-N
MW592.73 g/mol
LogP5.03
Rot. Bonds15

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

(2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-2-(3-fluoro-4-methoxyphenyl)-1-[2-[hexylsulfonyl(propyl)amino]ethyl]pyrrolidine-3-carboxylic acid (PubChem CID 10210629) has the molecular formula C30H41FN2O7S and a molecular weight of 592.73 g/mol. Its IUPAC name is (2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-2-(3-fluoro-4-methoxyphenyl)-1-[2-[hexylsulfonyl(propyl)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-[hexylsulfonyl(propyl)amino]ethyl]pyrrolidine-3-carboxylic acid
PubChem CID10210629
Molecular FormulaC30H41FN2O7S
Molecular Weight592.73 g/mol
Exact Mass592.26
IUPAC Name(2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-2-(3-fluoro-4-methoxyphenyl)-1-[2-[hexylsulfonyl(propyl)amino]ethyl]pyrrolidine-3-carboxylic acid
SMILESCCCCCCS(=O)(=O)N(CCC)CCN1C[C@H](c2ccc3c(c2)OCO3)[C@@H](C(=O)O)[C@@H]1c1ccc(OC)c(F)c1
InChIInChI=1S/C30H41FN2O7S/c1-4-6-7-8-16-41(36,37)33(13-5-2)15-14-32-19-23(21-9-12-26-27(18-21)40-20-39-26)28(30(34)35)29(32)22-10-11-25(38-3)24(31)17-22/h9-12,17-18,23,28-29H,4-8,13-16,19-20H2,1-3H3,(H,34,35)/t23-,28-,29+/m1/s1
InChIKeyWELUHUKTVXHVBY-ZPJFYFFZSA-N
XLogP5.03
TPSA105.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.73
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-2-(3-fluoro-4-methoxyphenyl)-1-[2-[hexylsulfonyl(propyl)amino]ethyl]pyrrolidine-3-carboxylic acid with MolForge

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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-[hexylsulfonyl(propyl)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-[hexylsulfonyl(propyl)amino]ethyl]pyrrolidine-3-carboxylic acid (CID 10210629) is (2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-2-(3-fluoro-4-methoxyphenyl)-1-[2-[hexylsulfonyl(propyl)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-[hexylsulfonyl(propyl)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-[hexylsulfonyl(propyl)amino]ethyl]pyrrolidine-3-carboxylic acid is CCCCCCS(=O)(=O)N(CCC)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-[hexylsulfonyl(propyl)amino]ethyl]pyrrolidine-3-carboxylic acid?
The InChIKey is WELUHUKTVXHVBY-ZPJFYFFZSA-N. The full InChI is InChI=1S/C30H41FN2O7S/c1-4-6-7-8-16-41(36,37)33(13-5-2)15-14-32-19-23(21-9-12-26-27(18-21)40-20-39-26)28(30(34)35)29(32)22-10-11-25(38-3)24(31)17-22/h9-12,17-18,23,28-29H,4-8,13-16,19-20H2,1-3H3,(H,34,35)/t23-,28-,29+/m1/s1.
What are the key properties of (2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-2-(3-fluoro-4-methoxyphenyl)-1-[2-[hexylsulfonyl(propyl)amino]ethyl]pyrrolidine-3-carboxylic acid?
(2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-2-(3-fluoro-4-methoxyphenyl)-1-[2-[hexylsulfonyl(propyl)amino]ethyl]pyrrolidine-3-carboxylic acid has a molecular weight of 592.73 g/mol, XLogP of 5.03, 15 rotatable bonds, 1 hydrogen bond donors, and 7 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-[hexylsulfonyl(propyl)amino]ethyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 10210629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).