(2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[2-[pentylsulfonyl(propyl)amino]ethyl]pyrrolidine-3-carboxylic acid

C30H40N2O8S — CID 10745942

IUPAC(2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[2-[pentylsulfonyl(propyl)amino]ethyl]pyrrolidine-3-carboxylic acid
SMILESCCCCCS(=O)(=O)N(CCC)CCN1C[C@H](c2ccc3c(c2)OCO3)[C@@H](C(=O)O)[C@@H]1c1ccc2c(c1)OCCO2
InChIInChI=1S/C30H40N2O8S/c1-3-5-6-16-41(35,36)32(11-4-2)13-12-31-19-23(21-7-9-25-27(17-21)40-20-39-25)28(30(33)34)29(31)22-8-10-24-26(18-22)38-15-14-37-24/h7-10,17-18,23,28-29H,3-6,11-16,19-20H2,1-2H3,(H,33,34)/t23-,28-,29+/m1/s1
InChIKeyVLMSIJGBYXQALB-ZPJFYFFZSA-N
MW588.72 g/mol
LogP4.26
Rot. Bonds13

About (2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[2-[pentylsulfonyl(propyl)amino]ethyl]pyrrolidine-3-carboxylic acid

(2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[2-[pentylsulfonyl(propyl)amino]ethyl]pyrrolidine-3-carboxylic acid (PubChem CID 10745942) has the molecular formula C30H40N2O8S and a molecular weight of 588.72 g/mol. Its IUPAC name is (2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[2-[pentylsulfonyl(propyl)amino]ethyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[2-[pentylsulfonyl(propyl)amino]ethyl]pyrrolidine-3-carboxylic acid
PubChem CID10745942
Molecular FormulaC30H40N2O8S
Molecular Weight588.72 g/mol
Exact Mass588.25
IUPAC Name(2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[2-[pentylsulfonyl(propyl)amino]ethyl]pyrrolidine-3-carboxylic acid
SMILESCCCCCS(=O)(=O)N(CCC)CCN1C[C@H](c2ccc3c(c2)OCO3)[C@@H](C(=O)O)[C@@H]1c1ccc2c(c1)OCCO2
InChIInChI=1S/C30H40N2O8S/c1-3-5-6-16-41(35,36)32(11-4-2)13-12-31-19-23(21-7-9-25-27(17-21)40-20-39-25)28(30(33)34)29(31)22-8-10-24-26(18-22)38-15-14-37-24/h7-10,17-18,23,28-29H,3-6,11-16,19-20H2,1-2H3,(H,33,34)/t23-,28-,29+/m1/s1
InChIKeyVLMSIJGBYXQALB-ZPJFYFFZSA-N
XLogP4.26
TPSA114.84 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500588.72
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[2-[pentylsulfonyl(propyl)amino]ethyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of (2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[2-[pentylsulfonyl(propyl)amino]ethyl]pyrrolidine-3-carboxylic acid (CID 10745942) is (2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[2-[pentylsulfonyl(propyl)amino]ethyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[2-[pentylsulfonyl(propyl)amino]ethyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for (2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[2-[pentylsulfonyl(propyl)amino]ethyl]pyrrolidine-3-carboxylic acid is CCCCCS(=O)(=O)N(CCC)CCN1C[C@H](c2ccc3c(c2)OCO3)[C@@H](C(=O)O)[C@@H]1c1ccc2c(c1)OCCO2.
What is the InChIKey of (2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[2-[pentylsulfonyl(propyl)amino]ethyl]pyrrolidine-3-carboxylic acid?
The InChIKey is VLMSIJGBYXQALB-ZPJFYFFZSA-N. The full InChI is InChI=1S/C30H40N2O8S/c1-3-5-6-16-41(35,36)32(11-4-2)13-12-31-19-23(21-7-9-25-27(17-21)40-20-39-25)28(30(33)34)29(31)22-8-10-24-26(18-22)38-15-14-37-24/h7-10,17-18,23,28-29H,3-6,11-16,19-20H2,1-2H3,(H,33,34)/t23-,28-,29+/m1/s1.
What are the key properties of (2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[2-[pentylsulfonyl(propyl)amino]ethyl]pyrrolidine-3-carboxylic acid?
(2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[2-[pentylsulfonyl(propyl)amino]ethyl]pyrrolidine-3-carboxylic acid has a molecular weight of 588.72 g/mol, XLogP of 4.26, 13 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-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[2-[pentylsulfonyl(propyl)amino]ethyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 10745942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).