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

C29H45N3O7 — CID 58848430

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

(2S,3R,4S)-2-[2-[acetyl(ethyl)amino]ethyl]-1-[2-(dibutylamino)-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)pyrrolidine-3-carboxylic acid (PubChem CID 58848430) has the molecular formula C29H45N3O7 and a molecular weight of 547.69 g/mol. Its IUPAC name is (2S,3R,4S)-2-[2-[acetyl(ethyl)amino]ethyl]-1-[2-(dibutylamino)-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)pyrrolidine-3-carboxylic acid.

Molecular Properties

• Compound Name: (2S,3R,4S)-2-[2-[acetyl(ethyl)amino]ethyl]-1-[2-(dibutylamino)-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)pyrrolidine-3-carboxylic acid
• PubChem CID: 58848430
• Molecular Formula: C29H45N3O7
• Molecular Weight: 547.69 g/mol
• Exact Mass: 547.33
• IUPAC Name: (2S,3R,4S)-2-[2-[acetyl(ethyl)amino]ethyl]-1-[2-(dibutylamino)-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)pyrrolidine-3-carboxylic acid
• SMILES: CCCCN(CCCC)C(=O)CN1C[C@H](c2cc(OC)c3c(c2)OCO3)[C@@H](C(=O)O)[C@@H]1CCN(CC)C(C)=O
• InChI: InChI=1S/C29H45N3O7/c1-6-9-12-31(13-10-7-2)26(34)18-32-17-22(21-15-24(37-5)28-25(16-21)38-19-39-28)27(29(35)36)23(32)11-14-30(8-3)20(4)33/h15-16,22-23,27H,6-14,17-19H2,1-5H3,(H,35,36)/t22-,23+,27-/m1/s1
• InChIKey: PGXZZWTWKPBYGX-QSEAXJEQSA-N
• XLogP: 3.58
• TPSA: 108.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.69
LogP ≤ 5	3.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of (2S,3R,4S)-2-[2-[acetyl(ethyl)amino]ethyl]-1-[2-(dibutylamino)-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)pyrrolidine-3-carboxylic acid (CID 58848430) is (2S,3R,4S)-2-[2-[acetyl(ethyl)amino]ethyl]-1-[2-(dibutylamino)-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)pyrrolidine-3-carboxylic acid.

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

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

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

The InChIKey is PGXZZWTWKPBYGX-QSEAXJEQSA-N. The full InChI is InChI=1S/C29H45N3O7/c1-6-9-12-31(13-10-7-2)26(34)18-32-17-22(21-15-24(37-5)28-25(16-21)38-19-39-28)27(29(35)36)23(32)11-14-30(8-3)20(4)33/h15-16,22-23,27H,6-14,17-19H2,1-5H3,(H,35,36)/t22-,23+,27-/m1/s1.

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

(2S,3R,4S)-2-[2-[acetyl(ethyl)amino]ethyl]-1-[2-(dibutylamino)-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)pyrrolidine-3-carboxylic acid has a molecular weight of 547.69 g/mol, XLogP of 3.58, 15 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R,4S)-2-[2-[acetyl(ethyl)amino]ethyl]-1-[2-(dibutylamino)-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 58848430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).