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

C27H41N3O6 — CID 54217040

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

(2S,4S)-2-[2-[acetyl(methyl)amino]ethyl]-4-(1,3-benzodioxol-5-yl)-1-[2-(dibutylamino)-2-oxoethyl]pyrrolidine-3-carboxylic acid (PubChem CID 54217040) has the molecular formula C27H41N3O6 and a molecular weight of 503.64 g/mol. Its IUPAC name is (2S,4S)-2-[2-[acetyl(methyl)amino]ethyl]-4-(1,3-benzodioxol-5-yl)-1-[2-(dibutylamino)-2-oxoethyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

• Compound Name: (2S,4S)-2-[2-[acetyl(methyl)amino]ethyl]-4-(1,3-benzodioxol-5-yl)-1-[2-(dibutylamino)-2-oxoethyl]pyrrolidine-3-carboxylic acid
• PubChem CID: 54217040
• Molecular Formula: C27H41N3O6
• Molecular Weight: 503.64 g/mol
• Exact Mass: 503.30
• IUPAC Name: (2S,4S)-2-[2-[acetyl(methyl)amino]ethyl]-4-(1,3-benzodioxol-5-yl)-1-[2-(dibutylamino)-2-oxoethyl]pyrrolidine-3-carboxylic acid
• SMILES: CCCCN(CCCC)C(=O)CN1C[C@H](c2ccc3c(c2)OCO3)C(C(=O)O)[C@@H]1CCN(C)C(C)=O
• InChI: InChI=1S/C27H41N3O6/c1-5-7-12-29(13-8-6-2)25(32)17-30-16-21(20-9-10-23-24(15-20)36-18-35-23)26(27(33)34)22(30)11-14-28(4)19(3)31/h9-10,15,21-22,26H,5-8,11-14,16-18H2,1-4H3,(H,33,34)/t21-,22+,26?/m1/s1
• InChIKey: PZXQIEOOGSUZON-SGNGHUOJSA-N
• XLogP: 3.18
• TPSA: 99.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.64
LogP ≤ 5	3.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of (2S,4S)-2-[2-[acetyl(methyl)amino]ethyl]-4-(1,3-benzodioxol-5-yl)-1-[2-(dibutylamino)-2-oxoethyl]pyrrolidine-3-carboxylic acid (CID 54217040) is (2S,4S)-2-[2-[acetyl(methyl)amino]ethyl]-4-(1,3-benzodioxol-5-yl)-1-[2-(dibutylamino)-2-oxoethyl]pyrrolidine-3-carboxylic acid.

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

The canonical SMILES for (2S,4S)-2-[2-[acetyl(methyl)amino]ethyl]-4-(1,3-benzodioxol-5-yl)-1-[2-(dibutylamino)-2-oxoethyl]pyrrolidine-3-carboxylic acid is CCCCN(CCCC)C(=O)CN1C[C@H](c2ccc3c(c2)OCO3)C(C(=O)O)[C@@H]1CCN(C)C(C)=O.

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

The InChIKey is PZXQIEOOGSUZON-SGNGHUOJSA-N. The full InChI is InChI=1S/C27H41N3O6/c1-5-7-12-29(13-8-6-2)25(32)17-30-16-21(20-9-10-23-24(15-20)36-18-35-23)26(27(33)34)22(30)11-14-28(4)19(3)31/h9-10,15,21-22,26H,5-8,11-14,16-18H2,1-4H3,(H,33,34)/t21-,22+,26?/m1/s1.

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

(2S,4S)-2-[2-[acetyl(methyl)amino]ethyl]-4-(1,3-benzodioxol-5-yl)-1-[2-(dibutylamino)-2-oxoethyl]pyrrolidine-3-carboxylic acid has a molecular weight of 503.64 g/mol, XLogP of 3.18, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4S)-2-[2-[acetyl(methyl)amino]ethyl]-4-(1,3-benzodioxol-5-yl)-1-[2-(dibutylamino)-2-oxoethyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 54217040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).