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

C30H47N3O4 — CID 54150974

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

(2S,4S)-1-[2-[4-aminobutyl(butyl)amino]-2-oxoethyl]-4-(2,3-dihydro-1-benzofuran-5-yl)-2-(2,2-dimethylpent-3-enyl)pyrrolidine-3-carboxylic acid (PubChem CID 54150974) has the molecular formula C30H47N3O4 and a molecular weight of 513.72 g/mol. Its IUPAC name is (2S,4S)-1-[2-[4-aminobutyl(butyl)amino]-2-oxoethyl]-4-(2,3-dihydro-1-benzofuran-5-yl)-2-(2,2-dimethylpent-3-enyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

• Compound Name: (2S,4S)-1-[2-[4-aminobutyl(butyl)amino]-2-oxoethyl]-4-(2,3-dihydro-1-benzofuran-5-yl)-2-(2,2-dimethylpent-3-enyl)pyrrolidine-3-carboxylic acid
• PubChem CID: 54150974
• Molecular Formula: C30H47N3O4
• Molecular Weight: 513.72 g/mol
• Exact Mass: 513.36
• IUPAC Name: (2S,4S)-1-[2-[4-aminobutyl(butyl)amino]-2-oxoethyl]-4-(2,3-dihydro-1-benzofuran-5-yl)-2-(2,2-dimethylpent-3-enyl)pyrrolidine-3-carboxylic acid
• SMILES: CC=CC(C)(C)C[C@H]1C(C(=O)O)[C@@H](c2ccc3c(c2)CCO3)CN1CC(=O)N(CCCC)CCCCN
• InChI: InChI=1S/C30H47N3O4/c1-5-7-15-32(16-9-8-14-31)27(34)21-33-20-24(22-10-11-26-23(18-22)12-17-37-26)28(29(35)36)25(33)19-30(3,4)13-6-2/h6,10-11,13,18,24-25,28H,5,7-9,12,14-17,19-21,31H2,1-4H3,(H,35,36)/t24-,25+,28?/m1/s1
• InChIKey: OHSFVHAMRLZSCI-CRWLQCRJSA-N
• XLogP: 4.45
• TPSA: 96.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.72
LogP ≤ 5	4.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-1-[2-[4-aminobutyl(butyl)amino]-2-oxoethyl]-4-(2,3-dihydro-1-benzofuran-5-yl)-2-(2,2-dimethylpent-3-enyl)pyrrolidine-3-carboxylic acid?

The IUPAC name of (2S,4S)-1-[2-[4-aminobutyl(butyl)amino]-2-oxoethyl]-4-(2,3-dihydro-1-benzofuran-5-yl)-2-(2,2-dimethylpent-3-enyl)pyrrolidine-3-carboxylic acid (CID 54150974) is (2S,4S)-1-[2-[4-aminobutyl(butyl)amino]-2-oxoethyl]-4-(2,3-dihydro-1-benzofuran-5-yl)-2-(2,2-dimethylpent-3-enyl)pyrrolidine-3-carboxylic acid.

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

The canonical SMILES for (2S,4S)-1-[2-[4-aminobutyl(butyl)amino]-2-oxoethyl]-4-(2,3-dihydro-1-benzofuran-5-yl)-2-(2,2-dimethylpent-3-enyl)pyrrolidine-3-carboxylic acid is CC=CC(C)(C)C[C@H]1C(C(=O)O)[C@@H](c2ccc3c(c2)CCO3)CN1CC(=O)N(CCCC)CCCCN.

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

The InChIKey is OHSFVHAMRLZSCI-CRWLQCRJSA-N. The full InChI is InChI=1S/C30H47N3O4/c1-5-7-15-32(16-9-8-14-31)27(34)21-33-20-24(22-10-11-26-23(18-22)12-17-37-26)28(29(35)36)25(33)19-30(3,4)13-6-2/h6,10-11,13,18,24-25,28H,5,7-9,12,14-17,19-21,31H2,1-4H3,(H,35,36)/t24-,25+,28?/m1/s1.

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

(2S,4S)-1-[2-[4-aminobutyl(butyl)amino]-2-oxoethyl]-4-(2,3-dihydro-1-benzofuran-5-yl)-2-(2,2-dimethylpent-3-enyl)pyrrolidine-3-carboxylic acid has a molecular weight of 513.72 g/mol, XLogP of 4.45, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4S)-1-[2-[4-aminobutyl(butyl)amino]-2-oxoethyl]-4-(2,3-dihydro-1-benzofuran-5-yl)-2-(2,2-dimethylpent-3-enyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 54150974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).