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

C32H36N2O6 — CID 22872122

IUPAC(2S,3S,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-[ethyl(propyl)amino]-2-oxo-1-phenylethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid
SMILESCCCN(CC)C(=O)C(c1ccccc1)N1C[C@H](c2ccc3c(c2)OCO3)[C@H](C(=O)O)[C@H]1c1ccc(OC)cc1
InChIInChI=1S/C32H36N2O6/c1-4-17-33(5-2)31(35)30(21-9-7-6-8-10-21)34-19-25(23-13-16-26-27(18-23)40-20-39-26)28(32(36)37)29(34)22-11-14-24(38-3)15-12-22/h6-16,18,25,28-30H,4-5,17,19-20H2,1-3H3,(H,36,37)/t25-,28+,29-,30?/m1/s1
InChIKeyHTZFRFHEGZEDFR-QPEUVPNVSA-N
MW544.65 g/mol
LogP5.26
Rot. Bonds10

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

(2S,3S,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-[ethyl(propyl)amino]-2-oxo-1-phenylethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid (PubChem CID 22872122) has the molecular formula C32H36N2O6 and a molecular weight of 544.65 g/mol. Its IUPAC name is (2S,3S,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-[ethyl(propyl)amino]-2-oxo-1-phenylethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(2S,3S,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-[ethyl(propyl)amino]-2-oxo-1-phenylethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid
PubChem CID22872122
Molecular FormulaC32H36N2O6
Molecular Weight544.65 g/mol
Exact Mass544.26
IUPAC Name(2S,3S,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-[ethyl(propyl)amino]-2-oxo-1-phenylethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid
SMILESCCCN(CC)C(=O)C(c1ccccc1)N1C[C@H](c2ccc3c(c2)OCO3)[C@H](C(=O)O)[C@H]1c1ccc(OC)cc1
InChIInChI=1S/C32H36N2O6/c1-4-17-33(5-2)31(35)30(21-9-7-6-8-10-21)34-19-25(23-13-16-26-27(18-23)40-20-39-26)28(32(36)37)29(34)22-11-14-24(38-3)15-12-22/h6-16,18,25,28-30H,4-5,17,19-20H2,1-3H3,(H,36,37)/t25-,28+,29-,30?/m1/s1
InChIKeyHTZFRFHEGZEDFR-QPEUVPNVSA-N
XLogP5.26
TPSA88.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.65
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

CID 159594
CID 159594
CID 5310991
CID 5310991
CID 9915028
CID 9915028
CID 159595
CID 159595
CID 9916235
CID 9916235
CID 9806559
CID 9806559
CID 9914310
CID 9914310
CID 10278777
CID 10278777
CID 10346184
CID 10346184
CID 10816963
CID 10816963
CID 44265870
CID 44265870
CID 5310990
CID 5310990

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-[ethyl(propyl)amino]-2-oxo-1-phenylethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (2S,3S,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-[ethyl(propyl)amino]-2-oxo-1-phenylethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid (CID 22872122) is (2S,3S,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-[ethyl(propyl)amino]-2-oxo-1-phenylethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (2S,3S,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-[ethyl(propyl)amino]-2-oxo-1-phenylethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (2S,3S,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-[ethyl(propyl)amino]-2-oxo-1-phenylethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid is CCCN(CC)C(=O)C(c1ccccc1)N1C[C@H](c2ccc3c(c2)OCO3)[C@H](C(=O)O)[C@H]1c1ccc(OC)cc1.
What is the InChIKey of (2S,3S,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-[ethyl(propyl)amino]-2-oxo-1-phenylethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid?
The InChIKey is HTZFRFHEGZEDFR-QPEUVPNVSA-N. The full InChI is InChI=1S/C32H36N2O6/c1-4-17-33(5-2)31(35)30(21-9-7-6-8-10-21)34-19-25(23-13-16-26-27(18-23)40-20-39-26)28(32(36)37)29(34)22-11-14-24(38-3)15-12-22/h6-16,18,25,28-30H,4-5,17,19-20H2,1-3H3,(H,36,37)/t25-,28+,29-,30?/m1/s1.
What are the key properties of (2S,3S,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-[ethyl(propyl)amino]-2-oxo-1-phenylethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid?
(2S,3S,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-[ethyl(propyl)amino]-2-oxo-1-phenylethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid has a molecular weight of 544.65 g/mol, XLogP of 5.26, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-[ethyl(propyl)amino]-2-oxo-1-phenylethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 22872122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).