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

C29H38N4O6 — CID 58847862

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

(2S,3R,4S)-2-[2-[acetyl(ethyl)amino]ethyl]-4-(1,3-benzodioxol-5-yl)-1-[2-[butyl(pyridin-3-yl)amino]-2-oxoethyl]pyrrolidine-3-carboxylic acid (PubChem CID 58847862) has the molecular formula C29H38N4O6 and a molecular weight of 538.65 g/mol. Its IUPAC name is (2S,3R,4S)-2-[2-[acetyl(ethyl)amino]ethyl]-4-(1,3-benzodioxol-5-yl)-1-[2-[butyl(pyridin-3-yl)amino]-2-oxoethyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

• Compound Name: (2S,3R,4S)-2-[2-[acetyl(ethyl)amino]ethyl]-4-(1,3-benzodioxol-5-yl)-1-[2-[butyl(pyridin-3-yl)amino]-2-oxoethyl]pyrrolidine-3-carboxylic acid
• PubChem CID: 58847862
• Molecular Formula: C29H38N4O6
• Molecular Weight: 538.65 g/mol
• Exact Mass: 538.28
• IUPAC Name: (2S,3R,4S)-2-[2-[acetyl(ethyl)amino]ethyl]-4-(1,3-benzodioxol-5-yl)-1-[2-[butyl(pyridin-3-yl)amino]-2-oxoethyl]pyrrolidine-3-carboxylic acid
• SMILES: CCCCN(C(=O)CN1C[C@H](c2ccc3c(c2)OCO3)[C@@H](C(=O)O)[C@@H]1CCN(CC)C(C)=O)c1cccnc1
• InChI: InChI=1S/C29H38N4O6/c1-4-6-13-33(22-8-7-12-30-16-22)27(35)18-32-17-23(21-9-10-25-26(15-21)39-19-38-25)28(29(36)37)24(32)11-14-31(5-2)20(3)34/h7-10,12,15-16,23-24,28H,4-6,11,13-14,17-19H2,1-3H3,(H,36,37)/t23-,24+,28-/m1/s1
• InChIKey: HPOXYANDGRZTPA-FMGHJNRGSA-N
• XLogP: 3.37
• TPSA: 112.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.65
LogP ≤ 5	3.37
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]-4-(1,3-benzodioxol-5-yl)-1-[2-[butyl(pyridin-3-yl)amino]-2-oxoethyl]pyrrolidine-3-carboxylic acid?

The IUPAC name of (2S,3R,4S)-2-[2-[acetyl(ethyl)amino]ethyl]-4-(1,3-benzodioxol-5-yl)-1-[2-[butyl(pyridin-3-yl)amino]-2-oxoethyl]pyrrolidine-3-carboxylic acid (CID 58847862) is (2S,3R,4S)-2-[2-[acetyl(ethyl)amino]ethyl]-4-(1,3-benzodioxol-5-yl)-1-[2-[butyl(pyridin-3-yl)amino]-2-oxoethyl]pyrrolidine-3-carboxylic acid.

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

The canonical SMILES for (2S,3R,4S)-2-[2-[acetyl(ethyl)amino]ethyl]-4-(1,3-benzodioxol-5-yl)-1-[2-[butyl(pyridin-3-yl)amino]-2-oxoethyl]pyrrolidine-3-carboxylic acid is CCCCN(C(=O)CN1C[C@H](c2ccc3c(c2)OCO3)[C@@H](C(=O)O)[C@@H]1CCN(CC)C(C)=O)c1cccnc1.

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

The InChIKey is HPOXYANDGRZTPA-FMGHJNRGSA-N. The full InChI is InChI=1S/C29H38N4O6/c1-4-6-13-33(22-8-7-12-30-16-22)27(35)18-32-17-23(21-9-10-25-26(15-21)39-19-38-25)28(29(36)37)24(32)11-14-31(5-2)20(3)34/h7-10,12,15-16,23-24,28H,4-6,11,13-14,17-19H2,1-3H3,(H,36,37)/t23-,24+,28-/m1/s1.

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

(2S,3R,4S)-2-[2-[acetyl(ethyl)amino]ethyl]-4-(1,3-benzodioxol-5-yl)-1-[2-[butyl(pyridin-3-yl)amino]-2-oxoethyl]pyrrolidine-3-carboxylic acid has a molecular weight of 538.65 g/mol, XLogP of 3.37, 12 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]-4-(1,3-benzodioxol-5-yl)-1-[2-[butyl(pyridin-3-yl)amino]-2-oxoethyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 58847862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).