1-[2-[3-(aminomethyl)-N-butylanilino]-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-[2-(5-methyl-1,3-oxazol-2-yl)ethyl]pyrrolidine-3-carboxylic acid

C32H40N4O7 — CID 20830198

About 1-[2-[3-(aminomethyl)-N-butylanilino]-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-[2-(5-methyl-1,3-oxazol-2-yl)ethyl]pyrrolidine-3-carboxylic acid

1-[2-[3-(aminomethyl)-N-butylanilino]-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-[2-(5-methyl-1,3-oxazol-2-yl)ethyl]pyrrolidine-3-carboxylic acid (PubChem CID 20830198) has the molecular formula C32H40N4O7 and a molecular weight of 592.69 g/mol. Its IUPAC name is 1-[2-[3-(aminomethyl)-N-butylanilino]-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-[2-(5-methyl-1,3-oxazol-2-yl)ethyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

• Compound Name: 1-[2-[3-(aminomethyl)-N-butylanilino]-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-[2-(5-methyl-1,3-oxazol-2-yl)ethyl]pyrrolidine-3-carboxylic acid
• PubChem CID: 20830198
• Molecular Formula: C32H40N4O7
• Molecular Weight: 592.69 g/mol
• Exact Mass: 592.29
• IUPAC Name: 1-[2-[3-(aminomethyl)-N-butylanilino]-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-[2-(5-methyl-1,3-oxazol-2-yl)ethyl]pyrrolidine-3-carboxylic acid
• SMILES: CCCCN(C(=O)CN1CC(c2cc(OC)c3c(c2)OCO3)C(C(=O)O)C1CCc1ncc(C)o1)c1cccc(CN)c1
• InChI: InChI=1S/C32H40N4O7/c1-4-5-11-36(23-8-6-7-21(12-23)15-33)29(37)18-35-17-24(22-13-26(40-3)31-27(14-22)41-19-42-31)30(32(38)39)25(35)9-10-28-34-16-20(2)43-28/h6-8,12-14,16,24-25,30H,4-5,9-11,15,17-19,33H2,1-3H3,(H,38,39)
• InChIKey: RWCNNHUYISZNAQ-UHFFFAOYSA-N
• XLogP: 4.11
• TPSA: 140.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	592.69
LogP ≤ 5	4.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-[2-[3-(aminomethyl)-N-butylanilino]-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-[2-(5-methyl-1,3-oxazol-2-yl)ethyl]pyrrolidine-3-carboxylic acid?

The IUPAC name of 1-[2-[3-(aminomethyl)-N-butylanilino]-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-[2-(5-methyl-1,3-oxazol-2-yl)ethyl]pyrrolidine-3-carboxylic acid (CID 20830198) is 1-[2-[3-(aminomethyl)-N-butylanilino]-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-[2-(5-methyl-1,3-oxazol-2-yl)ethyl]pyrrolidine-3-carboxylic acid.

What is the SMILES notation for 1-[2-[3-(aminomethyl)-N-butylanilino]-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-[2-(5-methyl-1,3-oxazol-2-yl)ethyl]pyrrolidine-3-carboxylic acid?

The canonical SMILES for 1-[2-[3-(aminomethyl)-N-butylanilino]-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-[2-(5-methyl-1,3-oxazol-2-yl)ethyl]pyrrolidine-3-carboxylic acid is CCCCN(C(=O)CN1CC(c2cc(OC)c3c(c2)OCO3)C(C(=O)O)C1CCc1ncc(C)o1)c1cccc(CN)c1.

What is the InChIKey of 1-[2-[3-(aminomethyl)-N-butylanilino]-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-[2-(5-methyl-1,3-oxazol-2-yl)ethyl]pyrrolidine-3-carboxylic acid?

The InChIKey is RWCNNHUYISZNAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40N4O7/c1-4-5-11-36(23-8-6-7-21(12-23)15-33)29(37)18-35-17-24(22-13-26(40-3)31-27(14-22)41-19-42-31)30(32(38)39)25(35)9-10-28-34-16-20(2)43-28/h6-8,12-14,16,24-25,30H,4-5,9-11,15,17-19,33H2,1-3H3,(H,38,39).

What are the key properties of 1-[2-[3-(aminomethyl)-N-butylanilino]-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-[2-(5-methyl-1,3-oxazol-2-yl)ethyl]pyrrolidine-3-carboxylic acid?

1-[2-[3-(aminomethyl)-N-butylanilino]-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-[2-(5-methyl-1,3-oxazol-2-yl)ethyl]pyrrolidine-3-carboxylic acid has a molecular weight of 592.69 g/mol, XLogP of 4.11, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[3-(aminomethyl)-N-butylanilino]-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-[2-(5-methyl-1,3-oxazol-2-yl)ethyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 20830198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).