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

C30H42N2O8S — CID 10579303

IUPAC(2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-2-[4-(methoxymethoxy)phenyl]-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]1c1ccc(OCOC)cc1
InChIInChI=1S/C30H42N2O8S/c1-4-6-7-17-41(35,36)32(14-5-2)16-15-31-19-25(23-10-13-26-27(18-23)40-21-39-26)28(30(33)34)29(31)22-8-11-24(12-9-22)38-20-37-3/h8-13,18,25,28-29H,4-7,14-17,19-21H2,1-3H3,(H,33,34)/t25-,28-,29+/m1/s1
InChIKeyXBLLETZPCNKDKQ-ZJGIAAPESA-N
MW590.74 g/mol
LogP4.47
Rot. Bonds16

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

(2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-2-[4-(methoxymethoxy)phenyl]-1-[2-[pentylsulfonyl(propyl)amino]ethyl]pyrrolidine-3-carboxylic acid (PubChem CID 10579303) has the molecular formula C30H42N2O8S and a molecular weight of 590.74 g/mol. Its IUPAC name is (2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-2-[4-(methoxymethoxy)phenyl]-1-[2-[pentylsulfonyl(propyl)amino]ethyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-2-[4-(methoxymethoxy)phenyl]-1-[2-[pentylsulfonyl(propyl)amino]ethyl]pyrrolidine-3-carboxylic acid
PubChem CID10579303
Molecular FormulaC30H42N2O8S
Molecular Weight590.74 g/mol
Exact Mass590.27
IUPAC Name(2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-2-[4-(methoxymethoxy)phenyl]-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]1c1ccc(OCOC)cc1
InChIInChI=1S/C30H42N2O8S/c1-4-6-7-17-41(35,36)32(14-5-2)16-15-31-19-25(23-10-13-26-27(18-23)40-21-39-26)28(30(33)34)29(31)22-8-11-24(12-9-22)38-20-37-3/h8-13,18,25,28-29H,4-7,14-17,19-21H2,1-3H3,(H,33,34)/t25-,28-,29+/m1/s1
InChIKeyXBLLETZPCNKDKQ-ZJGIAAPESA-N
XLogP4.47
TPSA114.84 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500590.74
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', '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-[4-(methoxymethoxy)phenyl]-1-[2-[pentylsulfonyl(propyl)amino]ethyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of (2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-2-[4-(methoxymethoxy)phenyl]-1-[2-[pentylsulfonyl(propyl)amino]ethyl]pyrrolidine-3-carboxylic acid (CID 10579303) is (2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-2-[4-(methoxymethoxy)phenyl]-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-[4-(methoxymethoxy)phenyl]-1-[2-[pentylsulfonyl(propyl)amino]ethyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for (2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-2-[4-(methoxymethoxy)phenyl]-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]1c1ccc(OCOC)cc1.
What is the InChIKey of (2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-2-[4-(methoxymethoxy)phenyl]-1-[2-[pentylsulfonyl(propyl)amino]ethyl]pyrrolidine-3-carboxylic acid?
The InChIKey is XBLLETZPCNKDKQ-ZJGIAAPESA-N. The full InChI is InChI=1S/C30H42N2O8S/c1-4-6-7-17-41(35,36)32(14-5-2)16-15-31-19-25(23-10-13-26-27(18-23)40-21-39-26)28(30(33)34)29(31)22-8-11-24(12-9-22)38-20-37-3/h8-13,18,25,28-29H,4-7,14-17,19-21H2,1-3H3,(H,33,34)/t25-,28-,29+/m1/s1.
What are the key properties of (2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-2-[4-(methoxymethoxy)phenyl]-1-[2-[pentylsulfonyl(propyl)amino]ethyl]pyrrolidine-3-carboxylic acid?
(2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-2-[4-(methoxymethoxy)phenyl]-1-[2-[pentylsulfonyl(propyl)amino]ethyl]pyrrolidine-3-carboxylic acid has a molecular weight of 590.74 g/mol, XLogP of 4.47, 16 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-[4-(methoxymethoxy)phenyl]-1-[2-[pentylsulfonyl(propyl)amino]ethyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 10579303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).