(2S,3R,4S)-1-[2-[butyl(pyridin-3-yl)amino]-2-oxoethyl]-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[2-(2-oxo-3H-indol-1-yl)ethyl]pyrrolidine-3-carboxylic acid

C34H38N4O5 — CID 58847596

About (2S,3R,4S)-1-[2-[butyl(pyridin-3-yl)amino]-2-oxoethyl]-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[2-(2-oxo-3H-indol-1-yl)ethyl]pyrrolidine-3-carboxylic acid

(2S,3R,4S)-1-[2-[butyl(pyridin-3-yl)amino]-2-oxoethyl]-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[2-(2-oxo-3H-indol-1-yl)ethyl]pyrrolidine-3-carboxylic acid (PubChem CID 58847596) has the molecular formula C34H38N4O5 and a molecular weight of 582.70 g/mol. Its IUPAC name is (2S,3R,4S)-1-[2-[butyl(pyridin-3-yl)amino]-2-oxoethyl]-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[2-(2-oxo-3H-indol-1-yl)ethyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

• Compound Name: (2S,3R,4S)-1-[2-[butyl(pyridin-3-yl)amino]-2-oxoethyl]-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[2-(2-oxo-3H-indol-1-yl)ethyl]pyrrolidine-3-carboxylic acid
• PubChem CID: 58847596
• Molecular Formula: C34H38N4O5
• Molecular Weight: 582.70 g/mol
• Exact Mass: 582.28
• IUPAC Name: (2S,3R,4S)-1-[2-[butyl(pyridin-3-yl)amino]-2-oxoethyl]-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[2-(2-oxo-3H-indol-1-yl)ethyl]pyrrolidine-3-carboxylic acid
• SMILES: CCCCN(C(=O)CN1C[C@H](c2ccc3c(c2)CCO3)[C@@H](C(=O)O)[C@@H]1CCN1C(=O)Cc2ccccc21)c1cccnc1
• InChI: InChI=1S/C34H38N4O5/c1-2-3-15-37(26-8-6-14-35-20-26)32(40)22-36-21-27(23-10-11-30-25(18-23)13-17-43-30)33(34(41)42)29(36)12-16-38-28-9-5-4-7-24(28)19-31(38)39/h4-11,14,18,20,27,29,33H,2-3,12-13,15-17,19,21-22H2,1H3,(H,41,42)/t27-,29+,33-/m1/s1
• InChIKey: IEEKHFXFZFOAAI-BXLMYXQVSA-N
• XLogP: 4.30
• TPSA: 103.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	582.70
LogP ≤ 5	4.30
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(pyridin-3-yl)amino]-2-oxoethyl]-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[2-(2-oxo-3H-indol-1-yl)ethyl]pyrrolidine-3-carboxylic acid?

The IUPAC name of (2S,3R,4S)-1-[2-[butyl(pyridin-3-yl)amino]-2-oxoethyl]-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[2-(2-oxo-3H-indol-1-yl)ethyl]pyrrolidine-3-carboxylic acid (CID 58847596) is (2S,3R,4S)-1-[2-[butyl(pyridin-3-yl)amino]-2-oxoethyl]-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[2-(2-oxo-3H-indol-1-yl)ethyl]pyrrolidine-3-carboxylic acid.

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

The canonical SMILES for (2S,3R,4S)-1-[2-[butyl(pyridin-3-yl)amino]-2-oxoethyl]-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[2-(2-oxo-3H-indol-1-yl)ethyl]pyrrolidine-3-carboxylic acid is CCCCN(C(=O)CN1C[C@H](c2ccc3c(c2)CCO3)[C@@H](C(=O)O)[C@@H]1CCN1C(=O)Cc2ccccc21)c1cccnc1.

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

The InChIKey is IEEKHFXFZFOAAI-BXLMYXQVSA-N. The full InChI is InChI=1S/C34H38N4O5/c1-2-3-15-37(26-8-6-14-35-20-26)32(40)22-36-21-27(23-10-11-30-25(18-23)13-17-43-30)33(34(41)42)29(36)12-16-38-28-9-5-4-7-24(28)19-31(38)39/h4-11,14,18,20,27,29,33H,2-3,12-13,15-17,19,21-22H2,1H3,(H,41,42)/t27-,29+,33-/m1/s1.

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

(2S,3R,4S)-1-[2-[butyl(pyridin-3-yl)amino]-2-oxoethyl]-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[2-(2-oxo-3H-indol-1-yl)ethyl]pyrrolidine-3-carboxylic acid has a molecular weight of 582.70 g/mol, XLogP of 4.30, 11 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(pyridin-3-yl)amino]-2-oxoethyl]-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[2-(2-oxo-3H-indol-1-yl)ethyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 58847596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).