(2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)-1-[2-[(3-methyl-1-phenylbutyl)amino]-2-oxoethyl]pyrrolidine-3-carboxylic acid

C32H36N2O6 — CID 10768904

IUPAC(2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)-1-[2-[(3-methyl-1-phenylbutyl)amino]-2-oxoethyl]pyrrolidine-3-carboxylic acid
SMILESCOc1ccc([C@H]2[C@H](C(=O)O)[C@@H](c3ccc4c(c3)OCO4)CN2CC(=O)NC(CC(C)C)c2ccccc2)cc1
InChIInChI=1S/C32H36N2O6/c1-20(2)15-26(21-7-5-4-6-8-21)33-29(35)18-34-17-25(23-11-14-27-28(16-23)40-19-39-27)30(32(36)37)31(34)22-9-12-24(38-3)13-10-22/h4-14,16,20,25-26,30-31H,15,17-19H2,1-3H3,(H,33,35)(H,36,37)/t25-,26?,30-,31+/m1/s1
InChIKeyHFWWOBMAMIJJEP-BBVCMRRWSA-N
MW544.65 g/mol
LogP5.17
Rot. Bonds10

About (2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)-1-[2-[(3-methyl-1-phenylbutyl)amino]-2-oxoethyl]pyrrolidine-3-carboxylic acid

(2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)-1-[2-[(3-methyl-1-phenylbutyl)amino]-2-oxoethyl]pyrrolidine-3-carboxylic acid (PubChem CID 10768904) 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-[(3-methyl-1-phenylbutyl)amino]-2-oxoethyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)-1-[2-[(3-methyl-1-phenylbutyl)amino]-2-oxoethyl]pyrrolidine-3-carboxylic acid
PubChem CID10768904
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-[(3-methyl-1-phenylbutyl)amino]-2-oxoethyl]pyrrolidine-3-carboxylic acid
SMILESCOc1ccc([C@H]2[C@H](C(=O)O)[C@@H](c3ccc4c(c3)OCO4)CN2CC(=O)NC(CC(C)C)c2ccccc2)cc1
InChIInChI=1S/C32H36N2O6/c1-20(2)15-26(21-7-5-4-6-8-21)33-29(35)18-34-17-25(23-11-14-27-28(16-23)40-19-39-27)30(32(36)37)31(34)22-9-12-24(38-3)13-10-22/h4-14,16,20,25-26,30-31H,15,17-19H2,1-3H3,(H,33,35)(H,36,37)/t25-,26?,30-,31+/m1/s1
InChIKeyHFWWOBMAMIJJEP-BBVCMRRWSA-N
XLogP5.17
TPSA97.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.65
LogP ≤ 55.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)-1-[2-[(3-methyl-1-phenylbutyl)amino]-2-oxoethyl]pyrrolidine-3-carboxylic acid with MolForge

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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-[(3-methyl-1-phenylbutyl)amino]-2-oxoethyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of (2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)-1-[2-[(3-methyl-1-phenylbutyl)amino]-2-oxoethyl]pyrrolidine-3-carboxylic acid (CID 10768904) is (2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)-1-[2-[(3-methyl-1-phenylbutyl)amino]-2-oxoethyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)-1-[2-[(3-methyl-1-phenylbutyl)amino]-2-oxoethyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for (2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)-1-[2-[(3-methyl-1-phenylbutyl)amino]-2-oxoethyl]pyrrolidine-3-carboxylic acid is COc1ccc([C@H]2[C@H](C(=O)O)[C@@H](c3ccc4c(c3)OCO4)CN2CC(=O)NC(CC(C)C)c2ccccc2)cc1.
What is the InChIKey of (2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)-1-[2-[(3-methyl-1-phenylbutyl)amino]-2-oxoethyl]pyrrolidine-3-carboxylic acid?
The InChIKey is HFWWOBMAMIJJEP-BBVCMRRWSA-N. The full InChI is InChI=1S/C32H36N2O6/c1-20(2)15-26(21-7-5-4-6-8-21)33-29(35)18-34-17-25(23-11-14-27-28(16-23)40-19-39-27)30(32(36)37)31(34)22-9-12-24(38-3)13-10-22/h4-14,16,20,25-26,30-31H,15,17-19H2,1-3H3,(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-[(3-methyl-1-phenylbutyl)amino]-2-oxoethyl]pyrrolidine-3-carboxylic acid?
(2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)-1-[2-[(3-methyl-1-phenylbutyl)amino]-2-oxoethyl]pyrrolidine-3-carboxylic acid has a molecular weight of 544.65 g/mol, XLogP of 5.17, 10 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-[(3-methyl-1-phenylbutyl)amino]-2-oxoethyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 10768904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).