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

C32H50N4O5 — CID 58848724

About (2S,3R,4S)-1-[2-[butyl-[3-(dimethylamino)propyl]amino]-2-oxoethyl]-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[2-(3,3-dimethyl-2-oxopyrrolidin-1-yl)ethyl]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-[2-(3,3-dimethyl-2-oxopyrrolidin-1-yl)ethyl]pyrrolidine-3-carboxylic acid (PubChem CID 58848724) has the molecular formula C32H50N4O5 and a molecular weight of 570.78 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-[2-(3,3-dimethyl-2-oxopyrrolidin-1-yl)ethyl]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-[2-(3,3-dimethyl-2-oxopyrrolidin-1-yl)ethyl]pyrrolidine-3-carboxylic acid
• PubChem CID: 58848724
• Molecular Formula: C32H50N4O5
• Molecular Weight: 570.78 g/mol
• Exact Mass: 570.38
• IUPAC Name: (2S,3R,4S)-1-[2-[butyl-[3-(dimethylamino)propyl]amino]-2-oxoethyl]-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[2-(3,3-dimethyl-2-oxopyrrolidin-1-yl)ethyl]pyrrolidine-3-carboxylic acid
• SMILES: CCCCN(CCCN(C)C)C(=O)CN1C[C@H](c2ccc3c(c2)CCO3)[C@@H](C(=O)O)[C@@H]1CCN1CCC(C)(C)C1=O
• InChI: InChI=1S/C32H50N4O5/c1-6-7-15-34(16-8-14-33(4)5)28(37)22-36-21-25(23-9-10-27-24(20-23)12-19-41-27)29(30(38)39)26(36)11-17-35-18-13-32(2,3)31(35)40/h9-10,20,25-26,29H,6-8,11-19,21-22H2,1-5H3,(H,38,39)/t25-,26+,29-/m1/s1
• InChIKey: VFRJMEQMTPACML-UWPQIUOOSA-N
• XLogP: 3.32
• TPSA: 93.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	570.78
LogP ≤ 5	3.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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-[2-(3,3-dimethyl-2-oxopyrrolidin-1-yl)ethyl]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-[2-(3,3-dimethyl-2-oxopyrrolidin-1-yl)ethyl]pyrrolidine-3-carboxylic acid (CID 58848724) is (2S,3R,4S)-1-[2-[butyl-[3-(dimethylamino)propyl]amino]-2-oxoethyl]-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[2-(3,3-dimethyl-2-oxopyrrolidin-1-yl)ethyl]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-[2-(3,3-dimethyl-2-oxopyrrolidin-1-yl)ethyl]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-[2-(3,3-dimethyl-2-oxopyrrolidin-1-yl)ethyl]pyrrolidine-3-carboxylic acid is CCCCN(CCCN(C)C)C(=O)CN1C[C@H](c2ccc3c(c2)CCO3)[C@@H](C(=O)O)[C@@H]1CCN1CCC(C)(C)C1=O.

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-[2-(3,3-dimethyl-2-oxopyrrolidin-1-yl)ethyl]pyrrolidine-3-carboxylic acid?

The InChIKey is VFRJMEQMTPACML-UWPQIUOOSA-N. The full InChI is InChI=1S/C32H50N4O5/c1-6-7-15-34(16-8-14-33(4)5)28(37)22-36-21-25(23-9-10-27-24(20-23)12-19-41-27)29(30(38)39)26(36)11-17-35-18-13-32(2,3)31(35)40/h9-10,20,25-26,29H,6-8,11-19,21-22H2,1-5H3,(H,38,39)/t25-,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-[2-(3,3-dimethyl-2-oxopyrrolidin-1-yl)ethyl]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-[2-(3,3-dimethyl-2-oxopyrrolidin-1-yl)ethyl]pyrrolidine-3-carboxylic acid has a molecular weight of 570.78 g/mol, XLogP of 3.32, 14 rotatable bonds, 1 hydrogen bond donors, and 6 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-[2-(3,3-dimethyl-2-oxopyrrolidin-1-yl)ethyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 58848724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).