1-[2-[2-aminoethyl(butyl)amino]-2-oxoethyl]-2-[2-(1,3-dioxolan-2-yl)-2-methylpropyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)pyrrolidine-3-carboxylic acid

C28H43N3O8 — CID 20830019

About 1-[2-[2-aminoethyl(butyl)amino]-2-oxoethyl]-2-[2-(1,3-dioxolan-2-yl)-2-methylpropyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)pyrrolidine-3-carboxylic acid

1-[2-[2-aminoethyl(butyl)amino]-2-oxoethyl]-2-[2-(1,3-dioxolan-2-yl)-2-methylpropyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)pyrrolidine-3-carboxylic acid (PubChem CID 20830019) has the molecular formula C28H43N3O8 and a molecular weight of 549.67 g/mol. Its IUPAC name is 1-[2-[2-aminoethyl(butyl)amino]-2-oxoethyl]-2-[2-(1,3-dioxolan-2-yl)-2-methylpropyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)pyrrolidine-3-carboxylic acid.

Molecular Properties

• Compound Name: 1-[2-[2-aminoethyl(butyl)amino]-2-oxoethyl]-2-[2-(1,3-dioxolan-2-yl)-2-methylpropyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)pyrrolidine-3-carboxylic acid
• PubChem CID: 20830019
• Molecular Formula: C28H43N3O8
• Molecular Weight: 549.67 g/mol
• Exact Mass: 549.31
• IUPAC Name: 1-[2-[2-aminoethyl(butyl)amino]-2-oxoethyl]-2-[2-(1,3-dioxolan-2-yl)-2-methylpropyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)pyrrolidine-3-carboxylic acid
• SMILES: CCCCN(CCN)C(=O)CN1CC(c2cc(OC)c3c(c2)OCO3)C(C(=O)O)C1CC(C)(C)C1OCCO1
• InChI: InChI=1S/C28H43N3O8/c1-5-6-8-30(9-7-29)23(32)16-31-15-19(18-12-21(35-4)25-22(13-18)38-17-39-25)24(26(33)34)20(31)14-28(2,3)27-36-10-11-37-27/h12-13,19-20,24,27H,5-11,14-17,29H2,1-4H3,(H,33,34)
• InChIKey: SAZYFZOENLOIOZ-UHFFFAOYSA-N
• XLogP: 2.27
• TPSA: 133.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.67
LogP ≤ 5	2.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 1-[2-[2-aminoethyl(butyl)amino]-2-oxoethyl]-2-[2-(1,3-dioxolan-2-yl)-2-methylpropyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)pyrrolidine-3-carboxylic acid (CID 20830019) is 1-[2-[2-aminoethyl(butyl)amino]-2-oxoethyl]-2-[2-(1,3-dioxolan-2-yl)-2-methylpropyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)pyrrolidine-3-carboxylic acid.

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

The canonical SMILES for 1-[2-[2-aminoethyl(butyl)amino]-2-oxoethyl]-2-[2-(1,3-dioxolan-2-yl)-2-methylpropyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)pyrrolidine-3-carboxylic acid is CCCCN(CCN)C(=O)CN1CC(c2cc(OC)c3c(c2)OCO3)C(C(=O)O)C1CC(C)(C)C1OCCO1.

What is the InChIKey of 1-[2-[2-aminoethyl(butyl)amino]-2-oxoethyl]-2-[2-(1,3-dioxolan-2-yl)-2-methylpropyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)pyrrolidine-3-carboxylic acid?

The InChIKey is SAZYFZOENLOIOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H43N3O8/c1-5-6-8-30(9-7-29)23(32)16-31-15-19(18-12-21(35-4)25-22(13-18)38-17-39-25)24(26(33)34)20(31)14-28(2,3)27-36-10-11-37-27/h12-13,19-20,24,27H,5-11,14-17,29H2,1-4H3,(H,33,34).

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

1-[2-[2-aminoethyl(butyl)amino]-2-oxoethyl]-2-[2-(1,3-dioxolan-2-yl)-2-methylpropyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)pyrrolidine-3-carboxylic acid has a molecular weight of 549.67 g/mol, XLogP of 2.27, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[2-aminoethyl(butyl)amino]-2-oxoethyl]-2-[2-(1,3-dioxolan-2-yl)-2-methylpropyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 20830019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).