(2S,4S)-1-[2-[butyl(pyridin-3-yl)amino]-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-[2-(1-methylpyrrol-2-yl)ethyl]pyrrolidine-3-carboxylic acid

C31H38N4O6 — CID 54466720

About (2S,4S)-1-[2-[butyl(pyridin-3-yl)amino]-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-[2-(1-methylpyrrol-2-yl)ethyl]pyrrolidine-3-carboxylic acid

(2S,4S)-1-[2-[butyl(pyridin-3-yl)amino]-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-[2-(1-methylpyrrol-2-yl)ethyl]pyrrolidine-3-carboxylic acid (PubChem CID 54466720) has the molecular formula C31H38N4O6 and a molecular weight of 562.67 g/mol. Its IUPAC name is (2S,4S)-1-[2-[butyl(pyridin-3-yl)amino]-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-[2-(1-methylpyrrol-2-yl)ethyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

• Compound Name: (2S,4S)-1-[2-[butyl(pyridin-3-yl)amino]-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-[2-(1-methylpyrrol-2-yl)ethyl]pyrrolidine-3-carboxylic acid
• PubChem CID: 54466720
• Molecular Formula: C31H38N4O6
• Molecular Weight: 562.67 g/mol
• Exact Mass: 562.28
• IUPAC Name: (2S,4S)-1-[2-[butyl(pyridin-3-yl)amino]-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-[2-(1-methylpyrrol-2-yl)ethyl]pyrrolidine-3-carboxylic acid
• SMILES: CCCCN(C(=O)CN1C[C@H](c2cc(OC)c3c(c2)OCO3)C(C(=O)O)[C@@H]1CCc1cccn1C)c1cccnc1
• InChI: InChI=1S/C31H38N4O6/c1-4-5-14-35(23-8-6-12-32-17-23)28(36)19-34-18-24(21-15-26(39-3)30-27(16-21)40-20-41-30)29(31(37)38)25(34)11-10-22-9-7-13-33(22)2/h6-9,12-13,15-17,24-25,29H,4-5,10-11,14,18-20H2,1-3H3,(H,37,38)/t24-,25+,29?/m1/s1
• InChIKey: XFKFBWBTPUFGTB-SYXMPNKISA-N
• XLogP: 4.09
• TPSA: 106.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.67
LogP ≤ 5	4.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of (2S,4S)-1-[2-[butyl(pyridin-3-yl)amino]-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-[2-(1-methylpyrrol-2-yl)ethyl]pyrrolidine-3-carboxylic acid (CID 54466720) is (2S,4S)-1-[2-[butyl(pyridin-3-yl)amino]-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-[2-(1-methylpyrrol-2-yl)ethyl]pyrrolidine-3-carboxylic acid.

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

The canonical SMILES for (2S,4S)-1-[2-[butyl(pyridin-3-yl)amino]-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-[2-(1-methylpyrrol-2-yl)ethyl]pyrrolidine-3-carboxylic acid is CCCCN(C(=O)CN1C[C@H](c2cc(OC)c3c(c2)OCO3)C(C(=O)O)[C@@H]1CCc1cccn1C)c1cccnc1.

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

The InChIKey is XFKFBWBTPUFGTB-SYXMPNKISA-N. The full InChI is InChI=1S/C31H38N4O6/c1-4-5-14-35(23-8-6-12-32-17-23)28(36)19-34-18-24(21-15-26(39-3)30-27(16-21)40-20-41-30)29(31(37)38)25(34)11-10-22-9-7-13-33(22)2/h6-9,12-13,15-17,24-25,29H,4-5,10-11,14,18-20H2,1-3H3,(H,37,38)/t24-,25+,29?/m1/s1.

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

(2S,4S)-1-[2-[butyl(pyridin-3-yl)amino]-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-[2-(1-methylpyrrol-2-yl)ethyl]pyrrolidine-3-carboxylic acid has a molecular weight of 562.67 g/mol, XLogP of 4.09, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4S)-1-[2-[butyl(pyridin-3-yl)amino]-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-[2-(1-methylpyrrol-2-yl)ethyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 54466720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).