1-[2-[4-aminobutyl(butyl)amino]-2-oxoethyl]-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[2-(3-methyl-2,6-dioxo-1,3-diazinan-1-yl)ethyl]pyrrolidine-3-carboxylic acid

C30H45N5O6 — CID 20830395

About 1-[2-[4-aminobutyl(butyl)amino]-2-oxoethyl]-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[2-(3-methyl-2,6-dioxo-1,3-diazinan-1-yl)ethyl]pyrrolidine-3-carboxylic acid

1-[2-[4-aminobutyl(butyl)amino]-2-oxoethyl]-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[2-(3-methyl-2,6-dioxo-1,3-diazinan-1-yl)ethyl]pyrrolidine-3-carboxylic acid (PubChem CID 20830395) has the molecular formula C30H45N5O6 and a molecular weight of 571.72 g/mol. Its IUPAC name is 1-[2-[4-aminobutyl(butyl)amino]-2-oxoethyl]-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[2-(3-methyl-2,6-dioxo-1,3-diazinan-1-yl)ethyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

• Compound Name: 1-[2-[4-aminobutyl(butyl)amino]-2-oxoethyl]-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[2-(3-methyl-2,6-dioxo-1,3-diazinan-1-yl)ethyl]pyrrolidine-3-carboxylic acid
• PubChem CID: 20830395
• Molecular Formula: C30H45N5O6
• Molecular Weight: 571.72 g/mol
• Exact Mass: 571.34
• IUPAC Name: 1-[2-[4-aminobutyl(butyl)amino]-2-oxoethyl]-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[2-(3-methyl-2,6-dioxo-1,3-diazinan-1-yl)ethyl]pyrrolidine-3-carboxylic acid
• SMILES: CCCCN(CCCCN)C(=O)CN1CC(c2ccc3c(c2)CCO3)C(C(=O)O)C1CCN1C(=O)CCN(C)C1=O
• InChI: InChI=1S/C30H45N5O6/c1-3-4-13-33(14-6-5-12-31)27(37)20-34-19-23(21-7-8-25-22(18-21)11-17-41-25)28(29(38)39)24(34)9-16-35-26(36)10-15-32(2)30(35)40/h7-8,18,23-24,28H,3-6,9-17,19-20,31H2,1-2H3,(H,38,39)
• InChIKey: LZNMDULMIGYHNZ-UHFFFAOYSA-N
• XLogP: 2.13
• TPSA: 136.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	571.72
LogP ≤ 5	2.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-aminobutyl(butyl)amino]-2-oxoethyl]-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[2-(3-methyl-2,6-dioxo-1,3-diazinan-1-yl)ethyl]pyrrolidine-3-carboxylic acid?

The IUPAC name of 1-[2-[4-aminobutyl(butyl)amino]-2-oxoethyl]-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[2-(3-methyl-2,6-dioxo-1,3-diazinan-1-yl)ethyl]pyrrolidine-3-carboxylic acid (CID 20830395) is 1-[2-[4-aminobutyl(butyl)amino]-2-oxoethyl]-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[2-(3-methyl-2,6-dioxo-1,3-diazinan-1-yl)ethyl]pyrrolidine-3-carboxylic acid.

What is the SMILES notation for 1-[2-[4-aminobutyl(butyl)amino]-2-oxoethyl]-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[2-(3-methyl-2,6-dioxo-1,3-diazinan-1-yl)ethyl]pyrrolidine-3-carboxylic acid?

The canonical SMILES for 1-[2-[4-aminobutyl(butyl)amino]-2-oxoethyl]-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[2-(3-methyl-2,6-dioxo-1,3-diazinan-1-yl)ethyl]pyrrolidine-3-carboxylic acid is CCCCN(CCCCN)C(=O)CN1CC(c2ccc3c(c2)CCO3)C(C(=O)O)C1CCN1C(=O)CCN(C)C1=O.

What is the InChIKey of 1-[2-[4-aminobutyl(butyl)amino]-2-oxoethyl]-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[2-(3-methyl-2,6-dioxo-1,3-diazinan-1-yl)ethyl]pyrrolidine-3-carboxylic acid?

The InChIKey is LZNMDULMIGYHNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H45N5O6/c1-3-4-13-33(14-6-5-12-31)27(37)20-34-19-23(21-7-8-25-22(18-21)11-17-41-25)28(29(38)39)24(34)9-16-35-26(36)10-15-32(2)30(35)40/h7-8,18,23-24,28H,3-6,9-17,19-20,31H2,1-2H3,(H,38,39).

What are the key properties of 1-[2-[4-aminobutyl(butyl)amino]-2-oxoethyl]-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[2-(3-methyl-2,6-dioxo-1,3-diazinan-1-yl)ethyl]pyrrolidine-3-carboxylic acid?

1-[2-[4-aminobutyl(butyl)amino]-2-oxoethyl]-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[2-(3-methyl-2,6-dioxo-1,3-diazinan-1-yl)ethyl]pyrrolidine-3-carboxylic acid has a molecular weight of 571.72 g/mol, XLogP of 2.13, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[4-aminobutyl(butyl)amino]-2-oxoethyl]-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[2-(3-methyl-2,6-dioxo-1,3-diazinan-1-yl)ethyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 20830395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).