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

C30H49N3O4 — CID 163857872

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

(2S,3R,4S)-1-[2-[butyl-[3-(dimethylamino)propyl]amino]-2-oxoethyl]-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[(2R)-2-methylpentyl]pyrrolidine-3-carboxylic acid (PubChem CID 163857872) has the molecular formula C30H49N3O4 and a molecular weight of 515.74 g/mol. Its IUPAC name is (2S,3R,4S)-1-[2-[butyl-[3-(dimethylamino)propyl]amino]-2-oxoethyl]-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[(2R)-2-methylpentyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

• Compound Name: (2S,3R,4S)-1-[2-[butyl-[3-(dimethylamino)propyl]amino]-2-oxoethyl]-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[(2R)-2-methylpentyl]pyrrolidine-3-carboxylic acid
• PubChem CID: 163857872
• Molecular Formula: C30H49N3O4
• Molecular Weight: 515.74 g/mol
• Exact Mass: 515.37
• IUPAC Name: (2S,3R,4S)-1-[2-[butyl-[3-(dimethylamino)propyl]amino]-2-oxoethyl]-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[(2R)-2-methylpentyl]pyrrolidine-3-carboxylic acid
• SMILES: CCCCN(CCCN(C)C)C(=O)CN1C[C@H](c2ccc3c(c2)CCO3)[C@@H](C(=O)O)[C@@H]1C[C@H](C)CCC
• InChI: InChI=1S/C30H49N3O4/c1-6-8-15-32(16-9-14-31(4)5)28(34)21-33-20-25(23-11-12-27-24(19-23)13-17-37-27)29(30(35)36)26(33)18-22(3)10-7-2/h11-12,19,22,25-26,29H,6-10,13-18,20-21H2,1-5H3,(H,35,36)/t22-,25-,26+,29-/m1/s1
• InChIKey: OZXJJNLSTNIXIR-MCSUELHPSA-N
• XLogP: 4.50
• TPSA: 73.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 15
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.74
LogP ≤ 5	4.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of (2S,3R,4S)-1-[2-[butyl-[3-(dimethylamino)propyl]amino]-2-oxoethyl]-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[(2R)-2-methylpentyl]pyrrolidine-3-carboxylic acid (CID 163857872) is (2S,3R,4S)-1-[2-[butyl-[3-(dimethylamino)propyl]amino]-2-oxoethyl]-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[(2R)-2-methylpentyl]pyrrolidine-3-carboxylic acid.

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

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

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

The InChIKey is OZXJJNLSTNIXIR-MCSUELHPSA-N. The full InChI is InChI=1S/C30H49N3O4/c1-6-8-15-32(16-9-14-31(4)5)28(34)21-33-20-25(23-11-12-27-24(19-23)13-17-37-27)29(30(35)36)26(33)18-22(3)10-7-2/h11-12,19,22,25-26,29H,6-10,13-18,20-21H2,1-5H3,(H,35,36)/t22-,25-,26+,29-/m1/s1.

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

(2S,3R,4S)-1-[2-[butyl-[3-(dimethylamino)propyl]amino]-2-oxoethyl]-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[(2R)-2-methylpentyl]pyrrolidine-3-carboxylic acid has a molecular weight of 515.74 g/mol, XLogP of 4.50, 15 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R,4S)-1-[2-[butyl-[3-(dimethylamino)propyl]amino]-2-oxoethyl]-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[(2R)-2-methylpentyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 163857872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).