(2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-(4-carboxy-2,6-diethylanilino)-2-oxoethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid

C32H34N2O8 — CID 10674642

IUPAC(2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-(4-carboxy-2,6-diethylanilino)-2-oxoethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid
SMILESCCc1cc(C(=O)O)cc(CC)c1NC(=O)CN1C[C@H](c2ccc3c(c2)OCO3)[C@@H](C(=O)O)[C@@H]1c1ccc(OC)cc1
InChIInChI=1S/C32H34N2O8/c1-4-18-12-22(31(36)37)13-19(5-2)29(18)33-27(35)16-34-15-24(21-8-11-25-26(14-21)42-17-41-25)28(32(38)39)30(34)20-6-9-23(40-3)10-7-20/h6-14,24,28,30H,4-5,15-17H2,1-3H3,(H,33,35)(H,36,37)(H,38,39)/t24-,28-,30+/m1/s1
InChIKeySRYQEUIBRIIYSG-MLWJCNIFSA-N
MW574.63 g/mol
LogP4.73
Rot. Bonds10

About (2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-(4-carboxy-2,6-diethylanilino)-2-oxoethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid

(2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-(4-carboxy-2,6-diethylanilino)-2-oxoethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid (PubChem CID 10674642) has the molecular formula C32H34N2O8 and a molecular weight of 574.63 g/mol. Its IUPAC name is (2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-(4-carboxy-2,6-diethylanilino)-2-oxoethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-(4-carboxy-2,6-diethylanilino)-2-oxoethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid
PubChem CID10674642
Molecular FormulaC32H34N2O8
Molecular Weight574.63 g/mol
Exact Mass574.23
IUPAC Name(2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-(4-carboxy-2,6-diethylanilino)-2-oxoethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid
SMILESCCc1cc(C(=O)O)cc(CC)c1NC(=O)CN1C[C@H](c2ccc3c(c2)OCO3)[C@@H](C(=O)O)[C@@H]1c1ccc(OC)cc1
InChIInChI=1S/C32H34N2O8/c1-4-18-12-22(31(36)37)13-19(5-2)29(18)33-27(35)16-34-15-24(21-8-11-25-26(14-21)42-17-41-25)28(32(38)39)30(34)20-6-9-23(40-3)10-7-20/h6-14,24,28,30H,4-5,15-17H2,1-3H3,(H,33,35)(H,36,37)(H,38,39)/t24-,28-,30+/m1/s1
InChIKeySRYQEUIBRIIYSG-MLWJCNIFSA-N
XLogP4.73
TPSA134.63 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.63
LogP ≤ 54.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-(4-carboxy-2,6-diethylanilino)-2-oxoethyl]-2-(4-methoxyphenyl)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)-1-[2-(4-carboxy-2,6-diethylanilino)-2-oxoethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-(4-carboxy-2,6-diethylanilino)-2-oxoethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid (CID 10674642) is (2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-(4-carboxy-2,6-diethylanilino)-2-oxoethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-(4-carboxy-2,6-diethylanilino)-2-oxoethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-(4-carboxy-2,6-diethylanilino)-2-oxoethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid is CCc1cc(C(=O)O)cc(CC)c1NC(=O)CN1C[C@H](c2ccc3c(c2)OCO3)[C@@H](C(=O)O)[C@@H]1c1ccc(OC)cc1.
What is the InChIKey of (2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-(4-carboxy-2,6-diethylanilino)-2-oxoethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid?
The InChIKey is SRYQEUIBRIIYSG-MLWJCNIFSA-N. The full InChI is InChI=1S/C32H34N2O8/c1-4-18-12-22(31(36)37)13-19(5-2)29(18)33-27(35)16-34-15-24(21-8-11-25-26(14-21)42-17-41-25)28(32(38)39)30(34)20-6-9-23(40-3)10-7-20/h6-14,24,28,30H,4-5,15-17H2,1-3H3,(H,33,35)(H,36,37)(H,38,39)/t24-,28-,30+/m1/s1.
What are the key properties of (2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-(4-carboxy-2,6-diethylanilino)-2-oxoethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid?
(2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-(4-carboxy-2,6-diethylanilino)-2-oxoethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid has a molecular weight of 574.63 g/mol, XLogP of 4.73, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-(4-carboxy-2,6-diethylanilino)-2-oxoethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 10674642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).