(2S,3R,4S)-1-[2-[4-aminobutyl(butyl)amino]-2-oxoethyl]-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[2-(1,3-dioxolan-2-yl)-2-methylpropyl]pyrrolidine-3-carboxylic acid

C30H47N3O6 — CID 58848891

About (2S,3R,4S)-1-[2-[4-aminobutyl(butyl)amino]-2-oxoethyl]-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[2-(1,3-dioxolan-2-yl)-2-methylpropyl]pyrrolidine-3-carboxylic acid

(2S,3R,4S)-1-[2-[4-aminobutyl(butyl)amino]-2-oxoethyl]-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[2-(1,3-dioxolan-2-yl)-2-methylpropyl]pyrrolidine-3-carboxylic acid (PubChem CID 58848891) has the molecular formula C30H47N3O6 and a molecular weight of 545.72 g/mol. Its IUPAC name is (2S,3R,4S)-1-[2-[4-aminobutyl(butyl)amino]-2-oxoethyl]-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[2-(1,3-dioxolan-2-yl)-2-methylpropyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

• Compound Name: (2S,3R,4S)-1-[2-[4-aminobutyl(butyl)amino]-2-oxoethyl]-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[2-(1,3-dioxolan-2-yl)-2-methylpropyl]pyrrolidine-3-carboxylic acid
• PubChem CID: 58848891
• Molecular Formula: C30H47N3O6
• Molecular Weight: 545.72 g/mol
• Exact Mass: 545.35
• IUPAC Name: (2S,3R,4S)-1-[2-[4-aminobutyl(butyl)amino]-2-oxoethyl]-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[2-(1,3-dioxolan-2-yl)-2-methylpropyl]pyrrolidine-3-carboxylic acid
• SMILES: CCCCN(CCCCN)C(=O)CN1C[C@H](c2ccc3c(c2)CCO3)[C@@H](C(=O)O)[C@@H]1CC(C)(C)C1OCCO1
• InChI: InChI=1S/C30H47N3O6/c1-4-5-12-32(13-7-6-11-31)26(34)20-33-19-23(21-8-9-25-22(17-21)10-14-37-25)27(28(35)36)24(33)18-30(2,3)29-38-15-16-39-29/h8-9,17,23-24,27,29H,4-7,10-16,18-20,31H2,1-3H3,(H,35,36)/t23-,24+,27-/m1/s1
• InChIKey: DZDKPGRTBPEZMD-ONBPZOJHSA-N
• XLogP: 3.25
• TPSA: 114.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.72
LogP ≤ 5	3.25
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 (2S,3R,4S)-1-[2-[4-aminobutyl(butyl)amino]-2-oxoethyl]-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[2-(1,3-dioxolan-2-yl)-2-methylpropyl]pyrrolidine-3-carboxylic acid?

The IUPAC name of (2S,3R,4S)-1-[2-[4-aminobutyl(butyl)amino]-2-oxoethyl]-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[2-(1,3-dioxolan-2-yl)-2-methylpropyl]pyrrolidine-3-carboxylic acid (CID 58848891) is (2S,3R,4S)-1-[2-[4-aminobutyl(butyl)amino]-2-oxoethyl]-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[2-(1,3-dioxolan-2-yl)-2-methylpropyl]pyrrolidine-3-carboxylic acid.

What is the SMILES notation for (2S,3R,4S)-1-[2-[4-aminobutyl(butyl)amino]-2-oxoethyl]-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[2-(1,3-dioxolan-2-yl)-2-methylpropyl]pyrrolidine-3-carboxylic acid?

The canonical SMILES for (2S,3R,4S)-1-[2-[4-aminobutyl(butyl)amino]-2-oxoethyl]-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[2-(1,3-dioxolan-2-yl)-2-methylpropyl]pyrrolidine-3-carboxylic acid is CCCCN(CCCCN)C(=O)CN1C[C@H](c2ccc3c(c2)CCO3)[C@@H](C(=O)O)[C@@H]1CC(C)(C)C1OCCO1.

What is the InChIKey of (2S,3R,4S)-1-[2-[4-aminobutyl(butyl)amino]-2-oxoethyl]-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[2-(1,3-dioxolan-2-yl)-2-methylpropyl]pyrrolidine-3-carboxylic acid?

The InChIKey is DZDKPGRTBPEZMD-ONBPZOJHSA-N. The full InChI is InChI=1S/C30H47N3O6/c1-4-5-12-32(13-7-6-11-31)26(34)20-33-19-23(21-8-9-25-22(17-21)10-14-37-25)27(28(35)36)24(33)18-30(2,3)29-38-15-16-39-29/h8-9,17,23-24,27,29H,4-7,10-16,18-20,31H2,1-3H3,(H,35,36)/t23-,24+,27-/m1/s1.

What are the key properties of (2S,3R,4S)-1-[2-[4-aminobutyl(butyl)amino]-2-oxoethyl]-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[2-(1,3-dioxolan-2-yl)-2-methylpropyl]pyrrolidine-3-carboxylic acid?

(2S,3R,4S)-1-[2-[4-aminobutyl(butyl)amino]-2-oxoethyl]-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[2-(1,3-dioxolan-2-yl)-2-methylpropyl]pyrrolidine-3-carboxylic acid has a molecular weight of 545.72 g/mol, XLogP of 3.25, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R,4S)-1-[2-[4-aminobutyl(butyl)amino]-2-oxoethyl]-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[2-(1,3-dioxolan-2-yl)-2-methylpropyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 58848891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).