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

C30H42N4O4 — CID 58848965

About (2S,3R,4S)-1-[2-[4-aminobutyl(butyl)amino]-2-oxoethyl]-4-(2,3-dihydro-1-benzofuran-5-yl)-2-(2-pyridin-2-ylethyl)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-pyridin-2-ylethyl)pyrrolidine-3-carboxylic acid (PubChem CID 58848965) has the molecular formula C30H42N4O4 and a molecular weight of 522.69 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-pyridin-2-ylethyl)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-pyridin-2-ylethyl)pyrrolidine-3-carboxylic acid
• PubChem CID: 58848965
• Molecular Formula: C30H42N4O4
• Molecular Weight: 522.69 g/mol
• Exact Mass: 522.32
• IUPAC Name: (2S,3R,4S)-1-[2-[4-aminobutyl(butyl)amino]-2-oxoethyl]-4-(2,3-dihydro-1-benzofuran-5-yl)-2-(2-pyridin-2-ylethyl)pyrrolidine-3-carboxylic acid
• SMILES: CCCCN(CCCCN)C(=O)CN1C[C@H](c2ccc3c(c2)CCO3)[C@@H](C(=O)O)[C@@H]1CCc1ccccn1
• InChI: InChI=1S/C30H42N4O4/c1-2-3-16-33(17-7-5-14-31)28(35)21-34-20-25(22-9-12-27-23(19-22)13-18-38-27)29(30(36)37)26(34)11-10-24-8-4-6-15-32-24/h4,6,8-9,12,15,19,25-26,29H,2-3,5,7,10-11,13-14,16-18,20-21,31H2,1H3,(H,36,37)/t25-,26+,29-/m1/s1
• InChIKey: RKLJIDYLBCNHMO-UWPQIUOOSA-N
• XLogP: 3.49
• TPSA: 108.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.69
LogP ≤ 5	3.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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-pyridin-2-ylethyl)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-pyridin-2-ylethyl)pyrrolidine-3-carboxylic acid (CID 58848965) is (2S,3R,4S)-1-[2-[4-aminobutyl(butyl)amino]-2-oxoethyl]-4-(2,3-dihydro-1-benzofuran-5-yl)-2-(2-pyridin-2-ylethyl)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-pyridin-2-ylethyl)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-pyridin-2-ylethyl)pyrrolidine-3-carboxylic acid is CCCCN(CCCCN)C(=O)CN1C[C@H](c2ccc3c(c2)CCO3)[C@@H](C(=O)O)[C@@H]1CCc1ccccn1.

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-pyridin-2-ylethyl)pyrrolidine-3-carboxylic acid?

The InChIKey is RKLJIDYLBCNHMO-UWPQIUOOSA-N. The full InChI is InChI=1S/C30H42N4O4/c1-2-3-16-33(17-7-5-14-31)28(35)21-34-20-25(22-9-12-27-23(19-22)13-18-38-27)29(30(36)37)26(34)11-10-24-8-4-6-15-32-24/h4,6,8-9,12,15,19,25-26,29H,2-3,5,7,10-11,13-14,16-18,20-21,31H2,1H3,(H,36,37)/t25-,26+,29-/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-pyridin-2-ylethyl)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-pyridin-2-ylethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 522.69 g/mol, XLogP of 3.49, 14 rotatable bonds, 2 hydrogen bond donors, and 6 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-pyridin-2-ylethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 58848965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).