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

C31H46N4O6 — CID 54197904

About (2S,4S)-1-[2-[butyl-[3-(dimethylamino)propyl]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-[3-(dimethylamino)propyl]amino]-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-[2-(1-methylpyrrol-2-yl)ethyl]pyrrolidine-3-carboxylic acid (PubChem CID 54197904) has the molecular formula C31H46N4O6 and a molecular weight of 570.73 g/mol. Its IUPAC name is (2S,4S)-1-[2-[butyl-[3-(dimethylamino)propyl]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-[3-(dimethylamino)propyl]amino]-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-[2-(1-methylpyrrol-2-yl)ethyl]pyrrolidine-3-carboxylic acid
• PubChem CID: 54197904
• Molecular Formula: C31H46N4O6
• Molecular Weight: 570.73 g/mol
• Exact Mass: 570.34
• IUPAC Name: (2S,4S)-1-[2-[butyl-[3-(dimethylamino)propyl]amino]-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-[2-(1-methylpyrrol-2-yl)ethyl]pyrrolidine-3-carboxylic acid
• SMILES: CCCCN(CCCN(C)C)C(=O)CN1C[C@H](c2cc(OC)c3c(c2)OCO3)C(C(=O)O)[C@@H]1CCc1cccn1C
• InChI: InChI=1S/C31H46N4O6/c1-6-7-15-34(16-9-13-32(2)3)28(36)20-35-19-24(22-17-26(39-5)30-27(18-22)40-21-41-30)29(31(37)38)25(35)12-11-23-10-8-14-33(23)4/h8,10,14,17-18,24-25,29H,6-7,9,11-13,15-16,19-21H2,1-5H3,(H,37,38)/t24-,25+,29?/m1/s1
• InChIKey: PNDWEUBMJVJOLA-SYXMPNKISA-N
• XLogP: 3.44
• TPSA: 96.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	570.73
LogP ≤ 5	3.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-1-[2-[butyl-[3-(dimethylamino)propyl]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-[3-(dimethylamino)propyl]amino]-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-[2-(1-methylpyrrol-2-yl)ethyl]pyrrolidine-3-carboxylic acid (CID 54197904) is (2S,4S)-1-[2-[butyl-[3-(dimethylamino)propyl]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-[3-(dimethylamino)propyl]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-[3-(dimethylamino)propyl]amino]-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-[2-(1-methylpyrrol-2-yl)ethyl]pyrrolidine-3-carboxylic acid is CCCCN(CCCN(C)C)C(=O)CN1C[C@H](c2cc(OC)c3c(c2)OCO3)C(C(=O)O)[C@@H]1CCc1cccn1C.

What is the InChIKey of (2S,4S)-1-[2-[butyl-[3-(dimethylamino)propyl]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 PNDWEUBMJVJOLA-SYXMPNKISA-N. The full InChI is InChI=1S/C31H46N4O6/c1-6-7-15-34(16-9-13-32(2)3)28(36)20-35-19-24(22-17-26(39-5)30-27(18-22)40-21-41-30)29(31(37)38)25(35)12-11-23-10-8-14-33(23)4/h8,10,14,17-18,24-25,29H,6-7,9,11-13,15-16,19-21H2,1-5H3,(H,37,38)/t24-,25+,29?/m1/s1.

What are the key properties of (2S,4S)-1-[2-[butyl-[3-(dimethylamino)propyl]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-[3-(dimethylamino)propyl]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 570.73 g/mol, XLogP of 3.44, 15 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-[3-(dimethylamino)propyl]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 54197904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).