(2R,3R,4S)-1-[2-(dibutylamino)-2-oxoethyl]-4-(2,4-dimethoxyphenyl)-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid

C30H42N2O6 — CID 10530156

IUPAC(2R,3R,4S)-1-[2-(dibutylamino)-2-oxoethyl]-4-(2,4-dimethoxyphenyl)-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid
SMILESCCCCN(CCCC)C(=O)CN1C[C@H](c2ccc(OC)cc2OC)[C@@H](C(=O)O)[C@@H]1c1ccc(OC)cc1
InChIInChI=1S/C30H42N2O6/c1-6-8-16-31(17-9-7-2)27(33)20-32-19-25(24-15-14-23(37-4)18-26(24)38-5)28(30(34)35)29(32)21-10-12-22(36-3)13-11-21/h10-15,18,25,28-29H,6-9,16-17,19-20H2,1-5H3,(H,34,35)/t25-,28-,29+/m1/s1
InChIKeyIMZRKILMBXWZMB-ZJGIAAPESA-N
MW526.67 g/mol
LogP4.98
Rot. Bonds14

About (2R,3R,4S)-1-[2-(dibutylamino)-2-oxoethyl]-4-(2,4-dimethoxyphenyl)-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid

(2R,3R,4S)-1-[2-(dibutylamino)-2-oxoethyl]-4-(2,4-dimethoxyphenyl)-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid (PubChem CID 10530156) has the molecular formula C30H42N2O6 and a molecular weight of 526.67 g/mol. Its IUPAC name is (2R,3R,4S)-1-[2-(dibutylamino)-2-oxoethyl]-4-(2,4-dimethoxyphenyl)-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(2R,3R,4S)-1-[2-(dibutylamino)-2-oxoethyl]-4-(2,4-dimethoxyphenyl)-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid
PubChem CID10530156
Molecular FormulaC30H42N2O6
Molecular Weight526.67 g/mol
Exact Mass526.30
IUPAC Name(2R,3R,4S)-1-[2-(dibutylamino)-2-oxoethyl]-4-(2,4-dimethoxyphenyl)-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid
SMILESCCCCN(CCCC)C(=O)CN1C[C@H](c2ccc(OC)cc2OC)[C@@H](C(=O)O)[C@@H]1c1ccc(OC)cc1
InChIInChI=1S/C30H42N2O6/c1-6-8-16-31(17-9-7-2)27(33)20-32-19-25(24-15-14-23(37-4)18-26(24)38-5)28(30(34)35)29(32)21-10-12-22(36-3)13-11-21/h10-15,18,25,28-29H,6-9,16-17,19-20H2,1-5H3,(H,34,35)/t25-,28-,29+/m1/s1
InChIKeyIMZRKILMBXWZMB-ZJGIAAPESA-N
XLogP4.98
TPSA88.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.67
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S)-1-[2-(dibutylamino)-2-oxoethyl]-4-(2,4-dimethoxyphenyl)-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (2R,3R,4S)-1-[2-(dibutylamino)-2-oxoethyl]-4-(2,4-dimethoxyphenyl)-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid (CID 10530156) is (2R,3R,4S)-1-[2-(dibutylamino)-2-oxoethyl]-4-(2,4-dimethoxyphenyl)-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (2R,3R,4S)-1-[2-(dibutylamino)-2-oxoethyl]-4-(2,4-dimethoxyphenyl)-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (2R,3R,4S)-1-[2-(dibutylamino)-2-oxoethyl]-4-(2,4-dimethoxyphenyl)-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid is CCCCN(CCCC)C(=O)CN1C[C@H](c2ccc(OC)cc2OC)[C@@H](C(=O)O)[C@@H]1c1ccc(OC)cc1.
What is the InChIKey of (2R,3R,4S)-1-[2-(dibutylamino)-2-oxoethyl]-4-(2,4-dimethoxyphenyl)-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid?
The InChIKey is IMZRKILMBXWZMB-ZJGIAAPESA-N. The full InChI is InChI=1S/C30H42N2O6/c1-6-8-16-31(17-9-7-2)27(33)20-32-19-25(24-15-14-23(37-4)18-26(24)38-5)28(30(34)35)29(32)21-10-12-22(36-3)13-11-21/h10-15,18,25,28-29H,6-9,16-17,19-20H2,1-5H3,(H,34,35)/t25-,28-,29+/m1/s1.
What are the key properties of (2R,3R,4S)-1-[2-(dibutylamino)-2-oxoethyl]-4-(2,4-dimethoxyphenyl)-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid?
(2R,3R,4S)-1-[2-(dibutylamino)-2-oxoethyl]-4-(2,4-dimethoxyphenyl)-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid has a molecular weight of 526.67 g/mol, XLogP of 4.98, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S)-1-[2-(dibutylamino)-2-oxoethyl]-4-(2,4-dimethoxyphenyl)-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 10530156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).