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

C28H45N3O4 — CID 58848258

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

(2S,3R,4S)-1-[2-[3-aminopropyl(butyl)amino]-2-oxoethyl]-4-(2,3-dihydro-1-benzofuran-5-yl)-2-(2-methylpentyl)pyrrolidine-3-carboxylic acid (PubChem CID 58848258) has the molecular formula C28H45N3O4 and a molecular weight of 487.69 g/mol. Its IUPAC name is (2S,3R,4S)-1-[2-[3-aminopropyl(butyl)amino]-2-oxoethyl]-4-(2,3-dihydro-1-benzofuran-5-yl)-2-(2-methylpentyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

• Compound Name: (2S,3R,4S)-1-[2-[3-aminopropyl(butyl)amino]-2-oxoethyl]-4-(2,3-dihydro-1-benzofuran-5-yl)-2-(2-methylpentyl)pyrrolidine-3-carboxylic acid
• PubChem CID: 58848258
• Molecular Formula: C28H45N3O4
• Molecular Weight: 487.69 g/mol
• Exact Mass: 487.34
• IUPAC Name: (2S,3R,4S)-1-[2-[3-aminopropyl(butyl)amino]-2-oxoethyl]-4-(2,3-dihydro-1-benzofuran-5-yl)-2-(2-methylpentyl)pyrrolidine-3-carboxylic acid
• SMILES: CCCCN(CCCN)C(=O)CN1C[C@H](c2ccc3c(c2)CCO3)[C@@H](C(=O)O)[C@@H]1CC(C)CCC
• InChI: InChI=1S/C28H45N3O4/c1-4-6-13-30(14-7-12-29)26(32)19-31-18-23(21-9-10-25-22(17-21)11-15-35-25)27(28(33)34)24(31)16-20(3)8-5-2/h9-10,17,20,23-24,27H,4-8,11-16,18-19,29H2,1-3H3,(H,33,34)/t20?,23-,24+,27-/m1/s1
• InChIKey: JWMGGWYPHDXKGE-HFBSKMKPSA-N
• XLogP: 3.89
• TPSA: 96.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	487.69
LogP ≤ 5	3.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of (2S,3R,4S)-1-[2-[3-aminopropyl(butyl)amino]-2-oxoethyl]-4-(2,3-dihydro-1-benzofuran-5-yl)-2-(2-methylpentyl)pyrrolidine-3-carboxylic acid (CID 58848258) is (2S,3R,4S)-1-[2-[3-aminopropyl(butyl)amino]-2-oxoethyl]-4-(2,3-dihydro-1-benzofuran-5-yl)-2-(2-methylpentyl)pyrrolidine-3-carboxylic acid.

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

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

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

The InChIKey is JWMGGWYPHDXKGE-HFBSKMKPSA-N. The full InChI is InChI=1S/C28H45N3O4/c1-4-6-13-30(14-7-12-29)26(32)19-31-18-23(21-9-10-25-22(17-21)11-15-35-25)27(28(33)34)24(31)16-20(3)8-5-2/h9-10,17,20,23-24,27H,4-8,11-16,18-19,29H2,1-3H3,(H,33,34)/t20?,23-,24+,27-/m1/s1.

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

(2S,3R,4S)-1-[2-[3-aminopropyl(butyl)amino]-2-oxoethyl]-4-(2,3-dihydro-1-benzofuran-5-yl)-2-(2-methylpentyl)pyrrolidine-3-carboxylic acid has a molecular weight of 487.69 g/mol, XLogP of 3.89, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R,4S)-1-[2-[3-aminopropyl(butyl)amino]-2-oxoethyl]-4-(2,3-dihydro-1-benzofuran-5-yl)-2-(2-methylpentyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 58848258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).