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

C28H39N3O6 — CID 54567891

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

(2S,4S)-1-[2-[butyl(3-hydroxypropyl)amino]-2-oxoethyl]-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[2-(5-methyl-1,3-oxazol-2-yl)ethyl]pyrrolidine-3-carboxylic acid (PubChem CID 54567891) has the molecular formula C28H39N3O6 and a molecular weight of 513.64 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-(5-methyl-1,3-oxazol-2-yl)ethyl]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-(5-methyl-1,3-oxazol-2-yl)ethyl]pyrrolidine-3-carboxylic acid
• PubChem CID: 54567891
• Molecular Formula: C28H39N3O6
• Molecular Weight: 513.64 g/mol
• Exact Mass: 513.28
• IUPAC Name: (2S,4S)-1-[2-[butyl(3-hydroxypropyl)amino]-2-oxoethyl]-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[2-(5-methyl-1,3-oxazol-2-yl)ethyl]pyrrolidine-3-carboxylic acid
• SMILES: CCCCN(CCCO)C(=O)CN1C[C@H](c2ccc3c(c2)CCO3)C(C(=O)O)[C@@H]1CCc1ncc(C)o1
• InChI: InChI=1S/C28H39N3O6/c1-3-4-11-30(12-5-13-32)26(33)18-31-17-22(20-6-8-24-21(15-20)10-14-36-24)27(28(34)35)23(31)7-9-25-29-16-19(2)37-25/h6,8,15-16,22-23,27,32H,3-5,7,9-14,17-18H2,1-2H3,(H,34,35)/t22-,23+,27?/m1/s1
• InChIKey: ZVDAOFHARGVCRB-ASPAYWPZSA-N
• XLogP: 3.03
• TPSA: 116.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.64
LogP ≤ 5	3.03
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-(5-methyl-1,3-oxazol-2-yl)ethyl]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-(5-methyl-1,3-oxazol-2-yl)ethyl]pyrrolidine-3-carboxylic acid (CID 54567891) is (2S,4S)-1-[2-[butyl(3-hydroxypropyl)amino]-2-oxoethyl]-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[2-(5-methyl-1,3-oxazol-2-yl)ethyl]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-(5-methyl-1,3-oxazol-2-yl)ethyl]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-(5-methyl-1,3-oxazol-2-yl)ethyl]pyrrolidine-3-carboxylic acid is CCCCN(CCCO)C(=O)CN1C[C@H](c2ccc3c(c2)CCO3)C(C(=O)O)[C@@H]1CCc1ncc(C)o1.

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-(5-methyl-1,3-oxazol-2-yl)ethyl]pyrrolidine-3-carboxylic acid?

The InChIKey is ZVDAOFHARGVCRB-ASPAYWPZSA-N. The full InChI is InChI=1S/C28H39N3O6/c1-3-4-11-30(12-5-13-32)26(33)18-31-17-22(20-6-8-24-21(15-20)10-14-36-24)27(28(34)35)23(31)7-9-25-29-16-19(2)37-25/h6,8,15-16,22-23,27,32H,3-5,7,9-14,17-18H2,1-2H3,(H,34,35)/t22-,23+,27?/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-(5-methyl-1,3-oxazol-2-yl)ethyl]pyrrolidine-3-carboxylic acid?

(2S,4S)-1-[2-[butyl(3-hydroxypropyl)amino]-2-oxoethyl]-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[2-(5-methyl-1,3-oxazol-2-yl)ethyl]pyrrolidine-3-carboxylic acid has a molecular weight of 513.64 g/mol, XLogP of 3.03, 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-(5-methyl-1,3-oxazol-2-yl)ethyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 54567891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).