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

C32H36N2O6 — CID 10768903

IUPAC(2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)-1-[2-oxo-2-(1-phenylpentylamino)ethyl]pyrrolidine-3-carboxylic acid
SMILESCCCCC(NC(=O)CN1C[C@H](c2ccc3c(c2)OCO3)[C@@H](C(=O)O)[C@@H]1c1ccc(OC)cc1)c1ccccc1
InChIInChI=1S/C32H36N2O6/c1-3-4-10-26(21-8-6-5-7-9-21)33-29(35)19-34-18-25(23-13-16-27-28(17-23)40-20-39-27)30(32(36)37)31(34)22-11-14-24(38-2)15-12-22/h5-9,11-17,25-26,30-31H,3-4,10,18-20H2,1-2H3,(H,33,35)(H,36,37)/t25-,26?,30-,31+/m1/s1
InChIKeyFZJJZYJWWWMPOB-BBVCMRRWSA-N
MW544.65 g/mol
LogP5.31
Rot. Bonds11

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

(2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)-1-[2-oxo-2-(1-phenylpentylamino)ethyl]pyrrolidine-3-carboxylic acid (PubChem CID 10768903) has the molecular formula C32H36N2O6 and a molecular weight of 544.65 g/mol. Its IUPAC name is (2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)-1-[2-oxo-2-(1-phenylpentylamino)ethyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)-1-[2-oxo-2-(1-phenylpentylamino)ethyl]pyrrolidine-3-carboxylic acid
PubChem CID10768903
Molecular FormulaC32H36N2O6
Molecular Weight544.65 g/mol
Exact Mass544.26
IUPAC Name(2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)-1-[2-oxo-2-(1-phenylpentylamino)ethyl]pyrrolidine-3-carboxylic acid
SMILESCCCCC(NC(=O)CN1C[C@H](c2ccc3c(c2)OCO3)[C@@H](C(=O)O)[C@@H]1c1ccc(OC)cc1)c1ccccc1
InChIInChI=1S/C32H36N2O6/c1-3-4-10-26(21-8-6-5-7-9-21)33-29(35)19-34-18-25(23-13-16-27-28(17-23)40-20-39-27)30(32(36)37)31(34)22-11-14-24(38-2)15-12-22/h5-9,11-17,25-26,30-31H,3-4,10,18-20H2,1-2H3,(H,33,35)(H,36,37)/t25-,26?,30-,31+/m1/s1
InChIKeyFZJJZYJWWWMPOB-BBVCMRRWSA-N
XLogP5.31
TPSA97.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.65
LogP ≤ 55.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)-1-[2-oxo-2-(1-phenylpentylamino)ethyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of (2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)-1-[2-oxo-2-(1-phenylpentylamino)ethyl]pyrrolidine-3-carboxylic acid (CID 10768903) is (2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)-1-[2-oxo-2-(1-phenylpentylamino)ethyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)-1-[2-oxo-2-(1-phenylpentylamino)ethyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for (2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)-1-[2-oxo-2-(1-phenylpentylamino)ethyl]pyrrolidine-3-carboxylic acid is CCCCC(NC(=O)CN1C[C@H](c2ccc3c(c2)OCO3)[C@@H](C(=O)O)[C@@H]1c1ccc(OC)cc1)c1ccccc1.
What is the InChIKey of (2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)-1-[2-oxo-2-(1-phenylpentylamino)ethyl]pyrrolidine-3-carboxylic acid?
The InChIKey is FZJJZYJWWWMPOB-BBVCMRRWSA-N. The full InChI is InChI=1S/C32H36N2O6/c1-3-4-10-26(21-8-6-5-7-9-21)33-29(35)19-34-18-25(23-13-16-27-28(17-23)40-20-39-27)30(32(36)37)31(34)22-11-14-24(38-2)15-12-22/h5-9,11-17,25-26,30-31H,3-4,10,18-20H2,1-2H3,(H,33,35)(H,36,37)/t25-,26?,30-,31+/m1/s1.
What are the key properties of (2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)-1-[2-oxo-2-(1-phenylpentylamino)ethyl]pyrrolidine-3-carboxylic acid?
(2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)-1-[2-oxo-2-(1-phenylpentylamino)ethyl]pyrrolidine-3-carboxylic acid has a molecular weight of 544.65 g/mol, XLogP of 5.31, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)-1-[2-oxo-2-(1-phenylpentylamino)ethyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 10768903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).