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

C29H44N4O7 — CID 58848723

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

(2S,3R,4S)-1-[2-[3-aminopropyl(butyl)amino]-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-[2-(2-oxopiperidin-1-yl)ethyl]pyrrolidine-3-carboxylic acid (PubChem CID 58848723) has the molecular formula C29H44N4O7 and a molecular weight of 560.69 g/mol. Its IUPAC name is (2S,3R,4S)-1-[2-[3-aminopropyl(butyl)amino]-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-[2-(2-oxopiperidin-1-yl)ethyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

• Compound Name: (2S,3R,4S)-1-[2-[3-aminopropyl(butyl)amino]-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-[2-(2-oxopiperidin-1-yl)ethyl]pyrrolidine-3-carboxylic acid
• PubChem CID: 58848723
• Molecular Formula: C29H44N4O7
• Molecular Weight: 560.69 g/mol
• Exact Mass: 560.32
• IUPAC Name: (2S,3R,4S)-1-[2-[3-aminopropyl(butyl)amino]-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-[2-(2-oxopiperidin-1-yl)ethyl]pyrrolidine-3-carboxylic acid
• SMILES: CCCCN(CCCN)C(=O)CN1C[C@H](c2cc(OC)c3c(c2)OCO3)[C@@H](C(=O)O)[C@@H]1CCN1CCCCC1=O
• InChI: InChI=1S/C29H44N4O7/c1-3-4-11-31(13-7-10-30)26(35)18-33-17-21(20-15-23(38-2)28-24(16-20)39-19-40-28)27(29(36)37)22(33)9-14-32-12-6-5-8-25(32)34/h15-16,21-22,27H,3-14,17-19,30H2,1-2H3,(H,36,37)/t21-,22+,27-/m1/s1
• InChIKey: QLQLZWFKRWECQY-UMTXDNHDSA-N
• XLogP: 2.27
• TPSA: 134.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.69
LogP ≤ 5	2.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of (2S,3R,4S)-1-[2-[3-aminopropyl(butyl)amino]-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-[2-(2-oxopiperidin-1-yl)ethyl]pyrrolidine-3-carboxylic acid (CID 58848723) is (2S,3R,4S)-1-[2-[3-aminopropyl(butyl)amino]-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-[2-(2-oxopiperidin-1-yl)ethyl]pyrrolidine-3-carboxylic acid.

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

The canonical SMILES for (2S,3R,4S)-1-[2-[3-aminopropyl(butyl)amino]-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-[2-(2-oxopiperidin-1-yl)ethyl]pyrrolidine-3-carboxylic acid is CCCCN(CCCN)C(=O)CN1C[C@H](c2cc(OC)c3c(c2)OCO3)[C@@H](C(=O)O)[C@@H]1CCN1CCCCC1=O.

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

The InChIKey is QLQLZWFKRWECQY-UMTXDNHDSA-N. The full InChI is InChI=1S/C29H44N4O7/c1-3-4-11-31(13-7-10-30)26(35)18-33-17-21(20-15-23(38-2)28-24(16-20)39-19-40-28)27(29(36)37)22(33)9-14-32-12-6-5-8-25(32)34/h15-16,21-22,27H,3-14,17-19,30H2,1-2H3,(H,36,37)/t21-,22+,27-/m1/s1.

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

(2S,3R,4S)-1-[2-[3-aminopropyl(butyl)amino]-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-[2-(2-oxopiperidin-1-yl)ethyl]pyrrolidine-3-carboxylic acid has a molecular weight of 560.69 g/mol, XLogP of 2.27, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R,4S)-1-[2-[3-aminopropyl(butyl)amino]-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-[2-(2-oxopiperidin-1-yl)ethyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 58848723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).