(2S,4S)-1-[2-[butyl(3-hydroxypropyl)amino]-2-oxoethyl]-4-(2,3-dihydro-1-benzofuran-5-yl)-2-(2-pyrazol-1-ylethyl)pyrrolidine-3-carboxylic acid

C27H38N4O5 — CID 54088251

About (2S,4S)-1-[2-[butyl(3-hydroxypropyl)amino]-2-oxoethyl]-4-(2,3-dihydro-1-benzofuran-5-yl)-2-(2-pyrazol-1-ylethyl)pyrrolidine-3-carboxylic acid

(2S,4S)-1-[2-[butyl(3-hydroxypropyl)amino]-2-oxoethyl]-4-(2,3-dihydro-1-benzofuran-5-yl)-2-(2-pyrazol-1-ylethyl)pyrrolidine-3-carboxylic acid (PubChem CID 54088251) has the molecular formula C27H38N4O5 and a molecular weight of 498.62 g/mol. Its IUPAC name is (2S,4S)-1-[2-[butyl(3-hydroxypropyl)amino]-2-oxoethyl]-4-(2,3-dihydro-1-benzofuran-5-yl)-2-(2-pyrazol-1-ylethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

• Compound Name: (2S,4S)-1-[2-[butyl(3-hydroxypropyl)amino]-2-oxoethyl]-4-(2,3-dihydro-1-benzofuran-5-yl)-2-(2-pyrazol-1-ylethyl)pyrrolidine-3-carboxylic acid
• PubChem CID: 54088251
• Molecular Formula: C27H38N4O5
• Molecular Weight: 498.62 g/mol
• Exact Mass: 498.28
• IUPAC Name: (2S,4S)-1-[2-[butyl(3-hydroxypropyl)amino]-2-oxoethyl]-4-(2,3-dihydro-1-benzofuran-5-yl)-2-(2-pyrazol-1-ylethyl)pyrrolidine-3-carboxylic acid
• SMILES: CCCCN(CCCO)C(=O)CN1C[C@H](c2ccc3c(c2)CCO3)C(C(=O)O)[C@@H]1CCn1cccn1
• InChI: InChI=1S/C27H38N4O5/c1-2-3-11-29(12-5-15-32)25(33)19-30-18-22(20-6-7-24-21(17-20)9-16-36-24)26(27(34)35)23(30)8-14-31-13-4-10-28-31/h4,6-7,10,13,17,22-23,26,32H,2-3,5,8-9,11-12,14-16,18-19H2,1H3,(H,34,35)/t22-,23+,26?/m1/s1
• InChIKey: MSAFJZGVHHVMHS-DBRKUKIDSA-N
• XLogP: 2.39
• TPSA: 108.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	498.62
LogP ≤ 5	2.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of (2S,4S)-1-[2-[butyl(3-hydroxypropyl)amino]-2-oxoethyl]-4-(2,3-dihydro-1-benzofuran-5-yl)-2-(2-pyrazol-1-ylethyl)pyrrolidine-3-carboxylic acid (CID 54088251) is (2S,4S)-1-[2-[butyl(3-hydroxypropyl)amino]-2-oxoethyl]-4-(2,3-dihydro-1-benzofuran-5-yl)-2-(2-pyrazol-1-ylethyl)pyrrolidine-3-carboxylic acid.

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

The canonical SMILES for (2S,4S)-1-[2-[butyl(3-hydroxypropyl)amino]-2-oxoethyl]-4-(2,3-dihydro-1-benzofuran-5-yl)-2-(2-pyrazol-1-ylethyl)pyrrolidine-3-carboxylic acid is CCCCN(CCCO)C(=O)CN1C[C@H](c2ccc3c(c2)CCO3)C(C(=O)O)[C@@H]1CCn1cccn1.

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

The InChIKey is MSAFJZGVHHVMHS-DBRKUKIDSA-N. The full InChI is InChI=1S/C27H38N4O5/c1-2-3-11-29(12-5-15-32)25(33)19-30-18-22(20-6-7-24-21(17-20)9-16-36-24)26(27(34)35)23(30)8-14-31-13-4-10-28-31/h4,6-7,10,13,17,22-23,26,32H,2-3,5,8-9,11-12,14-16,18-19H2,1H3,(H,34,35)/t22-,23+,26?/m1/s1.

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

(2S,4S)-1-[2-[butyl(3-hydroxypropyl)amino]-2-oxoethyl]-4-(2,3-dihydro-1-benzofuran-5-yl)-2-(2-pyrazol-1-ylethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 498.62 g/mol, XLogP of 2.39, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4S)-1-[2-[butyl(3-hydroxypropyl)amino]-2-oxoethyl]-4-(2,3-dihydro-1-benzofuran-5-yl)-2-(2-pyrazol-1-ylethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 54088251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).