(2S,3R,4S)-1-[2-(dibutylamino)-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-(2-pyrimidin-4-ylethyl)pyrrolidine-3-carboxylic acid

C29H40N4O6 — CID 58847967

About (2S,3R,4S)-1-[2-(dibutylamino)-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-(2-pyrimidin-4-ylethyl)pyrrolidine-3-carboxylic acid

(2S,3R,4S)-1-[2-(dibutylamino)-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-(2-pyrimidin-4-ylethyl)pyrrolidine-3-carboxylic acid (PubChem CID 58847967) has the molecular formula C29H40N4O6 and a molecular weight of 540.66 g/mol. Its IUPAC name is (2S,3R,4S)-1-[2-(dibutylamino)-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-(2-pyrimidin-4-ylethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

• Compound Name: (2S,3R,4S)-1-[2-(dibutylamino)-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-(2-pyrimidin-4-ylethyl)pyrrolidine-3-carboxylic acid
• PubChem CID: 58847967
• Molecular Formula: C29H40N4O6
• Molecular Weight: 540.66 g/mol
• Exact Mass: 540.29
• IUPAC Name: (2S,3R,4S)-1-[2-(dibutylamino)-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-(2-pyrimidin-4-ylethyl)pyrrolidine-3-carboxylic acid
• SMILES: CCCCN(CCCC)C(=O)CN1C[C@H](c2cc(OC)c3c(c2)OCO3)[C@@H](C(=O)O)[C@@H]1CCc1ccncn1
• InChI: InChI=1S/C29H40N4O6/c1-4-6-12-32(13-7-5-2)26(34)17-33-16-22(20-14-24(37-3)28-25(15-20)38-19-39-28)27(29(35)36)23(33)9-8-21-10-11-30-18-31-21/h10-11,14-15,18,22-23,27H,4-9,12-13,16-17,19H2,1-3H3,(H,35,36)/t22-,23+,27-/m1/s1
• InChIKey: IBVVEIJBINEJSH-QSEAXJEQSA-N
• XLogP: 3.74
• TPSA: 114.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.66
LogP ≤ 5	3.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S)-1-[2-(dibutylamino)-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-(2-pyrimidin-4-ylethyl)pyrrolidine-3-carboxylic acid?

The IUPAC name of (2S,3R,4S)-1-[2-(dibutylamino)-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-(2-pyrimidin-4-ylethyl)pyrrolidine-3-carboxylic acid (CID 58847967) is (2S,3R,4S)-1-[2-(dibutylamino)-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-(2-pyrimidin-4-ylethyl)pyrrolidine-3-carboxylic acid.

What is the SMILES notation for (2S,3R,4S)-1-[2-(dibutylamino)-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-(2-pyrimidin-4-ylethyl)pyrrolidine-3-carboxylic acid?

The canonical SMILES for (2S,3R,4S)-1-[2-(dibutylamino)-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-(2-pyrimidin-4-ylethyl)pyrrolidine-3-carboxylic acid is CCCCN(CCCC)C(=O)CN1C[C@H](c2cc(OC)c3c(c2)OCO3)[C@@H](C(=O)O)[C@@H]1CCc1ccncn1.

What is the InChIKey of (2S,3R,4S)-1-[2-(dibutylamino)-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-(2-pyrimidin-4-ylethyl)pyrrolidine-3-carboxylic acid?

The InChIKey is IBVVEIJBINEJSH-QSEAXJEQSA-N. The full InChI is InChI=1S/C29H40N4O6/c1-4-6-12-32(13-7-5-2)26(34)17-33-16-22(20-14-24(37-3)28-25(15-20)38-19-39-28)27(29(35)36)23(33)9-8-21-10-11-30-18-31-21/h10-11,14-15,18,22-23,27H,4-9,12-13,16-17,19H2,1-3H3,(H,35,36)/t22-,23+,27-/m1/s1.

What are the key properties of (2S,3R,4S)-1-[2-(dibutylamino)-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-(2-pyrimidin-4-ylethyl)pyrrolidine-3-carboxylic acid?

(2S,3R,4S)-1-[2-(dibutylamino)-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-(2-pyrimidin-4-ylethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 540.66 g/mol, XLogP of 3.74, 14 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R,4S)-1-[2-(dibutylamino)-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-(2-pyrimidin-4-ylethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 58847967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).