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

C30H32N2O6 — CID 10625694

IUPAC(2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)-1-[2-oxo-2-(1-phenylpropylamino)ethyl]pyrrolidine-3-carboxylic acid
SMILESCCC(NC(=O)CN1C[C@H](c2ccc3c(c2)OCO3)[C@@H](C(=O)O)[C@@H]1c1ccc(OC)cc1)c1ccccc1
InChIInChI=1S/C30H32N2O6/c1-3-24(19-7-5-4-6-8-19)31-27(33)17-32-16-23(21-11-14-25-26(15-21)38-18-37-25)28(30(34)35)29(32)20-9-12-22(36-2)13-10-20/h4-15,23-24,28-29H,3,16-18H2,1-2H3,(H,31,33)(H,34,35)/t23-,24?,28-,29+/m1/s1
InChIKeyZWURMMRAUYXFRY-OSLZXTCLSA-N
MW516.59 g/mol
LogP4.53
Rot. Bonds9

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

(2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)-1-[2-oxo-2-(1-phenylpropylamino)ethyl]pyrrolidine-3-carboxylic acid (PubChem CID 10625694) has the molecular formula C30H32N2O6 and a molecular weight of 516.59 g/mol. Its IUPAC name is (2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)-1-[2-oxo-2-(1-phenylpropylamino)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-phenylpropylamino)ethyl]pyrrolidine-3-carboxylic acid
PubChem CID10625694
Molecular FormulaC30H32N2O6
Molecular Weight516.59 g/mol
Exact Mass516.23
IUPAC Name(2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)-1-[2-oxo-2-(1-phenylpropylamino)ethyl]pyrrolidine-3-carboxylic acid
SMILESCCC(NC(=O)CN1C[C@H](c2ccc3c(c2)OCO3)[C@@H](C(=O)O)[C@@H]1c1ccc(OC)cc1)c1ccccc1
InChIInChI=1S/C30H32N2O6/c1-3-24(19-7-5-4-6-8-19)31-27(33)17-32-16-23(21-11-14-25-26(15-21)38-18-37-25)28(30(34)35)29(32)20-9-12-22(36-2)13-10-20/h4-15,23-24,28-29H,3,16-18H2,1-2H3,(H,31,33)(H,34,35)/t23-,24?,28-,29+/m1/s1
InChIKeyZWURMMRAUYXFRY-OSLZXTCLSA-N
XLogP4.53
TPSA97.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.59
LogP ≤ 54.53
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-phenylpropylamino)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-phenylpropylamino)ethyl]pyrrolidine-3-carboxylic acid (CID 10625694) is (2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)-1-[2-oxo-2-(1-phenylpropylamino)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-phenylpropylamino)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-phenylpropylamino)ethyl]pyrrolidine-3-carboxylic acid is CCC(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-phenylpropylamino)ethyl]pyrrolidine-3-carboxylic acid?
The InChIKey is ZWURMMRAUYXFRY-OSLZXTCLSA-N. The full InChI is InChI=1S/C30H32N2O6/c1-3-24(19-7-5-4-6-8-19)31-27(33)17-32-16-23(21-11-14-25-26(15-21)38-18-37-25)28(30(34)35)29(32)20-9-12-22(36-2)13-10-20/h4-15,23-24,28-29H,3,16-18H2,1-2H3,(H,31,33)(H,34,35)/t23-,24?,28-,29+/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-phenylpropylamino)ethyl]pyrrolidine-3-carboxylic acid?
(2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)-1-[2-oxo-2-(1-phenylpropylamino)ethyl]pyrrolidine-3-carboxylic acid has a molecular weight of 516.59 g/mol, XLogP of 4.53, 9 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-phenylpropylamino)ethyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 10625694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).