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

C30H38N4O6 — CID 54558993

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

(2S,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-[butyl(pyridin-3-yl)amino]-2-oxoethyl]-2-[3-(2-oxopyrrolidin-1-yl)propyl]pyrrolidine-3-carboxylic acid (PubChem CID 54558993) has the molecular formula C30H38N4O6 and a molecular weight of 550.66 g/mol. Its IUPAC name is (2S,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-[butyl(pyridin-3-yl)amino]-2-oxoethyl]-2-[3-(2-oxopyrrolidin-1-yl)propyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

• Compound Name: (2S,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-[butyl(pyridin-3-yl)amino]-2-oxoethyl]-2-[3-(2-oxopyrrolidin-1-yl)propyl]pyrrolidine-3-carboxylic acid
• PubChem CID: 54558993
• Molecular Formula: C30H38N4O6
• Molecular Weight: 550.66 g/mol
• Exact Mass: 550.28
• IUPAC Name: (2S,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-[butyl(pyridin-3-yl)amino]-2-oxoethyl]-2-[3-(2-oxopyrrolidin-1-yl)propyl]pyrrolidine-3-carboxylic acid
• SMILES: CCCCN(C(=O)CN1C[C@H](c2ccc3c(c2)OCO3)C(C(=O)O)[C@@H]1CCCN1CCCC1=O)c1cccnc1
• InChI: InChI=1S/C30H38N4O6/c1-2-3-15-34(22-7-4-12-31-17-22)28(36)19-33-18-23(21-10-11-25-26(16-21)40-20-39-25)29(30(37)38)24(33)8-5-13-32-14-6-9-27(32)35/h4,7,10-12,16-17,23-24,29H,2-3,5-6,8-9,13-15,18-20H2,1H3,(H,37,38)/t23-,24+,29?/m1/s1
• InChIKey: ZPERKQMEJHTUIL-LLZOBTIZSA-N
• XLogP: 3.51
• TPSA: 112.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.66
LogP ≤ 5	3.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-[butyl(pyridin-3-yl)amino]-2-oxoethyl]-2-[3-(2-oxopyrrolidin-1-yl)propyl]pyrrolidine-3-carboxylic acid?

The IUPAC name of (2S,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-[butyl(pyridin-3-yl)amino]-2-oxoethyl]-2-[3-(2-oxopyrrolidin-1-yl)propyl]pyrrolidine-3-carboxylic acid (CID 54558993) is (2S,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-[butyl(pyridin-3-yl)amino]-2-oxoethyl]-2-[3-(2-oxopyrrolidin-1-yl)propyl]pyrrolidine-3-carboxylic acid.

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

The canonical SMILES for (2S,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-[butyl(pyridin-3-yl)amino]-2-oxoethyl]-2-[3-(2-oxopyrrolidin-1-yl)propyl]pyrrolidine-3-carboxylic acid is CCCCN(C(=O)CN1C[C@H](c2ccc3c(c2)OCO3)C(C(=O)O)[C@@H]1CCCN1CCCC1=O)c1cccnc1.

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

The InChIKey is ZPERKQMEJHTUIL-LLZOBTIZSA-N. The full InChI is InChI=1S/C30H38N4O6/c1-2-3-15-34(22-7-4-12-31-17-22)28(36)19-33-18-23(21-10-11-25-26(16-21)40-20-39-25)29(30(37)38)24(33)8-5-13-32-14-6-9-27(32)35/h4,7,10-12,16-17,23-24,29H,2-3,5-6,8-9,13-15,18-20H2,1H3,(H,37,38)/t23-,24+,29?/m1/s1.

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

(2S,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-[butyl(pyridin-3-yl)amino]-2-oxoethyl]-2-[3-(2-oxopyrrolidin-1-yl)propyl]pyrrolidine-3-carboxylic acid has a molecular weight of 550.66 g/mol, XLogP of 3.51, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-[butyl(pyridin-3-yl)amino]-2-oxoethyl]-2-[3-(2-oxopyrrolidin-1-yl)propyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 54558993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).