(2S,3R,4S)-1-[2-(dibutylamino)-2-oxoethyl]-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[2-(oxan-2-yl)ethyl]pyrrolidine-3-carboxylic acid

C30H46N2O5 — CID 58848441

About (2S,3R,4S)-1-[2-(dibutylamino)-2-oxoethyl]-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[2-(oxan-2-yl)ethyl]pyrrolidine-3-carboxylic acid

(2S,3R,4S)-1-[2-(dibutylamino)-2-oxoethyl]-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[2-(oxan-2-yl)ethyl]pyrrolidine-3-carboxylic acid (PubChem CID 58848441) has the molecular formula C30H46N2O5 and a molecular weight of 514.71 g/mol. Its IUPAC name is (2S,3R,4S)-1-[2-(dibutylamino)-2-oxoethyl]-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[2-(oxan-2-yl)ethyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

• Compound Name: (2S,3R,4S)-1-[2-(dibutylamino)-2-oxoethyl]-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[2-(oxan-2-yl)ethyl]pyrrolidine-3-carboxylic acid
• PubChem CID: 58848441
• Molecular Formula: C30H46N2O5
• Molecular Weight: 514.71 g/mol
• Exact Mass: 514.34
• IUPAC Name: (2S,3R,4S)-1-[2-(dibutylamino)-2-oxoethyl]-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[2-(oxan-2-yl)ethyl]pyrrolidine-3-carboxylic acid
• SMILES: CCCCN(CCCC)C(=O)CN1C[C@H](c2ccc3c(c2)CCO3)[C@@H](C(=O)O)[C@@H]1CCC1CCCCO1
• InChI: InChI=1S/C30H46N2O5/c1-3-5-15-31(16-6-4-2)28(33)21-32-20-25(22-10-13-27-23(19-22)14-18-37-27)29(30(34)35)26(32)12-11-24-9-7-8-17-36-24/h10,13,19,24-26,29H,3-9,11-12,14-18,20-21H2,1-2H3,(H,34,35)/t24?,25-,26+,29-/m1/s1
• InChIKey: JJXLIBYRBXEHJW-CIIYXKIESA-N
• XLogP: 4.87
• TPSA: 79.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.71
LogP ≤ 5	4.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S)-1-[2-(dibutylamino)-2-oxoethyl]-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[2-(oxan-2-yl)ethyl]pyrrolidine-3-carboxylic acid?

The IUPAC name of (2S,3R,4S)-1-[2-(dibutylamino)-2-oxoethyl]-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[2-(oxan-2-yl)ethyl]pyrrolidine-3-carboxylic acid (CID 58848441) is (2S,3R,4S)-1-[2-(dibutylamino)-2-oxoethyl]-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[2-(oxan-2-yl)ethyl]pyrrolidine-3-carboxylic acid.

What is the SMILES notation for (2S,3R,4S)-1-[2-(dibutylamino)-2-oxoethyl]-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[2-(oxan-2-yl)ethyl]pyrrolidine-3-carboxylic acid?

The canonical SMILES for (2S,3R,4S)-1-[2-(dibutylamino)-2-oxoethyl]-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[2-(oxan-2-yl)ethyl]pyrrolidine-3-carboxylic acid is CCCCN(CCCC)C(=O)CN1C[C@H](c2ccc3c(c2)CCO3)[C@@H](C(=O)O)[C@@H]1CCC1CCCCO1.

What is the InChIKey of (2S,3R,4S)-1-[2-(dibutylamino)-2-oxoethyl]-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[2-(oxan-2-yl)ethyl]pyrrolidine-3-carboxylic acid?

The InChIKey is JJXLIBYRBXEHJW-CIIYXKIESA-N. The full InChI is InChI=1S/C30H46N2O5/c1-3-5-15-31(16-6-4-2)28(33)21-32-20-25(22-10-13-27-23(19-22)14-18-37-27)29(30(34)35)26(32)12-11-24-9-7-8-17-36-24/h10,13,19,24-26,29H,3-9,11-12,14-18,20-21H2,1-2H3,(H,34,35)/t24?,25-,26+,29-/m1/s1.

What are the key properties of (2S,3R,4S)-1-[2-(dibutylamino)-2-oxoethyl]-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[2-(oxan-2-yl)ethyl]pyrrolidine-3-carboxylic acid?

(2S,3R,4S)-1-[2-(dibutylamino)-2-oxoethyl]-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[2-(oxan-2-yl)ethyl]pyrrolidine-3-carboxylic acid has a molecular weight of 514.71 g/mol, XLogP of 4.87, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R,4S)-1-[2-(dibutylamino)-2-oxoethyl]-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[2-(oxan-2-yl)ethyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 58848441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).