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

C30H38N2O5 — CID 10791702

IUPAC(2R,3R,4S)-4-(1-benzofuran-4-yl)-1-[2-(dibutylamino)-2-oxoethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid
SMILESCCCCN(CCCC)C(=O)CN1C[C@H](c2cccc3occc23)[C@@H](C(=O)O)[C@@H]1c1ccc(OC)cc1
InChIInChI=1S/C30H38N2O5/c1-4-6-16-31(17-7-5-2)27(33)20-32-19-25(23-9-8-10-26-24(23)15-18-37-26)28(30(34)35)29(32)21-11-13-22(36-3)14-12-21/h8-15,18,25,28-29H,4-7,16-17,19-20H2,1-3H3,(H,34,35)/t25-,28-,29+/m1/s1
InChIKeyRKFSECKICQQHMR-ZJGIAAPESA-N
MW506.64 g/mol
LogP5.71
Rot. Bonds12

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

(2R,3R,4S)-4-(1-benzofuran-4-yl)-1-[2-(dibutylamino)-2-oxoethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid (PubChem CID 10791702) has the molecular formula C30H38N2O5 and a molecular weight of 506.64 g/mol. Its IUPAC name is (2R,3R,4S)-4-(1-benzofuran-4-yl)-1-[2-(dibutylamino)-2-oxoethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(2R,3R,4S)-4-(1-benzofuran-4-yl)-1-[2-(dibutylamino)-2-oxoethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid
PubChem CID10791702
Molecular FormulaC30H38N2O5
Molecular Weight506.64 g/mol
Exact Mass506.28
IUPAC Name(2R,3R,4S)-4-(1-benzofuran-4-yl)-1-[2-(dibutylamino)-2-oxoethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid
SMILESCCCCN(CCCC)C(=O)CN1C[C@H](c2cccc3occc23)[C@@H](C(=O)O)[C@@H]1c1ccc(OC)cc1
InChIInChI=1S/C30H38N2O5/c1-4-6-16-31(17-7-5-2)27(33)20-32-19-25(23-9-8-10-26-24(23)15-18-37-26)28(30(34)35)29(32)21-11-13-22(36-3)14-12-21/h8-15,18,25,28-29H,4-7,16-17,19-20H2,1-3H3,(H,34,35)/t25-,28-,29+/m1/s1
InChIKeyRKFSECKICQQHMR-ZJGIAAPESA-N
XLogP5.71
TPSA83.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.64
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S)-4-(1-benzofuran-4-yl)-1-[2-(dibutylamino)-2-oxoethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (2R,3R,4S)-4-(1-benzofuran-4-yl)-1-[2-(dibutylamino)-2-oxoethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid (CID 10791702) is (2R,3R,4S)-4-(1-benzofuran-4-yl)-1-[2-(dibutylamino)-2-oxoethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (2R,3R,4S)-4-(1-benzofuran-4-yl)-1-[2-(dibutylamino)-2-oxoethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (2R,3R,4S)-4-(1-benzofuran-4-yl)-1-[2-(dibutylamino)-2-oxoethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid is CCCCN(CCCC)C(=O)CN1C[C@H](c2cccc3occc23)[C@@H](C(=O)O)[C@@H]1c1ccc(OC)cc1.
What is the InChIKey of (2R,3R,4S)-4-(1-benzofuran-4-yl)-1-[2-(dibutylamino)-2-oxoethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid?
The InChIKey is RKFSECKICQQHMR-ZJGIAAPESA-N. The full InChI is InChI=1S/C30H38N2O5/c1-4-6-16-31(17-7-5-2)27(33)20-32-19-25(23-9-8-10-26-24(23)15-18-37-26)28(30(34)35)29(32)21-11-13-22(36-3)14-12-21/h8-15,18,25,28-29H,4-7,16-17,19-20H2,1-3H3,(H,34,35)/t25-,28-,29+/m1/s1.
What are the key properties of (2R,3R,4S)-4-(1-benzofuran-4-yl)-1-[2-(dibutylamino)-2-oxoethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid?
(2R,3R,4S)-4-(1-benzofuran-4-yl)-1-[2-(dibutylamino)-2-oxoethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid has a molecular weight of 506.64 g/mol, XLogP of 5.71, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S)-4-(1-benzofuran-4-yl)-1-[2-(dibutylamino)-2-oxoethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 10791702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).