(2S,3R,4S)-1-[2-[3-aminopropyl(butyl)amino]-2-oxoethyl]-4-[7-(hydroxymethyl)-1,3-benzodioxol-5-yl]-2-(2-pyrimidin-4-ylethyl)pyrrolidine-3-carboxylic acid

C28H39N5O6 — CID 71199182

About (2S,3R,4S)-1-[2-[3-aminopropyl(butyl)amino]-2-oxoethyl]-4-[7-(hydroxymethyl)-1,3-benzodioxol-5-yl]-2-(2-pyrimidin-4-ylethyl)pyrrolidine-3-carboxylic acid

(2S,3R,4S)-1-[2-[3-aminopropyl(butyl)amino]-2-oxoethyl]-4-[7-(hydroxymethyl)-1,3-benzodioxol-5-yl]-2-(2-pyrimidin-4-ylethyl)pyrrolidine-3-carboxylic acid (PubChem CID 71199182) has the molecular formula C28H39N5O6 and a molecular weight of 541.65 g/mol. Its IUPAC name is (2S,3R,4S)-1-[2-[3-aminopropyl(butyl)amino]-2-oxoethyl]-4-[7-(hydroxymethyl)-1,3-benzodioxol-5-yl]-2-(2-pyrimidin-4-ylethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

• Compound Name: (2S,3R,4S)-1-[2-[3-aminopropyl(butyl)amino]-2-oxoethyl]-4-[7-(hydroxymethyl)-1,3-benzodioxol-5-yl]-2-(2-pyrimidin-4-ylethyl)pyrrolidine-3-carboxylic acid
• PubChem CID: 71199182
• Molecular Formula: C28H39N5O6
• Molecular Weight: 541.65 g/mol
• Exact Mass: 541.29
• IUPAC Name: (2S,3R,4S)-1-[2-[3-aminopropyl(butyl)amino]-2-oxoethyl]-4-[7-(hydroxymethyl)-1,3-benzodioxol-5-yl]-2-(2-pyrimidin-4-ylethyl)pyrrolidine-3-carboxylic acid
• SMILES: CCCCN(CCCN)C(=O)CN1C[C@H](c2cc(CO)c3c(c2)OCO3)[C@@H](C(=O)O)[C@@H]1CCc1ccncn1
• InChI: InChI=1S/C28H39N5O6/c1-2-3-10-32(11-4-8-29)25(35)15-33-14-22(19-12-20(16-34)27-24(13-19)38-18-39-27)26(28(36)37)23(33)6-5-21-7-9-30-17-31-21/h7,9,12-13,17,22-23,26,34H,2-6,8,10-11,14-16,18,29H2,1H3,(H,36,37)/t22-,23+,26-/m1/s1
• InChIKey: TUVLGNUYFQJVNC-MVERNJQCSA-N
• XLogP: 1.78
• TPSA: 151.34 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.65
LogP ≤ 5	1.78
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of (2S,3R,4S)-1-[2-[3-aminopropyl(butyl)amino]-2-oxoethyl]-4-[7-(hydroxymethyl)-1,3-benzodioxol-5-yl]-2-(2-pyrimidin-4-ylethyl)pyrrolidine-3-carboxylic acid (CID 71199182) is (2S,3R,4S)-1-[2-[3-aminopropyl(butyl)amino]-2-oxoethyl]-4-[7-(hydroxymethyl)-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-[3-aminopropyl(butyl)amino]-2-oxoethyl]-4-[7-(hydroxymethyl)-1,3-benzodioxol-5-yl]-2-(2-pyrimidin-4-ylethyl)pyrrolidine-3-carboxylic acid?

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

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

The InChIKey is TUVLGNUYFQJVNC-MVERNJQCSA-N. The full InChI is InChI=1S/C28H39N5O6/c1-2-3-10-32(11-4-8-29)25(35)15-33-14-22(19-12-20(16-34)27-24(13-19)38-18-39-27)26(28(36)37)23(33)6-5-21-7-9-30-17-31-21/h7,9,12-13,17,22-23,26,34H,2-6,8,10-11,14-16,18,29H2,1H3,(H,36,37)/t22-,23+,26-/m1/s1.

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

(2S,3R,4S)-1-[2-[3-aminopropyl(butyl)amino]-2-oxoethyl]-4-[7-(hydroxymethyl)-1,3-benzodioxol-5-yl]-2-(2-pyrimidin-4-ylethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 541.65 g/mol, XLogP of 1.78, 14 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R,4S)-1-[2-[3-aminopropyl(butyl)amino]-2-oxoethyl]-4-[7-(hydroxymethyl)-1,3-benzodioxol-5-yl]-2-(2-pyrimidin-4-ylethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 71199182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).