(2S,3R,4S)-4-(2,3-dihydro-1-benzofuran-5-yl)-1-[2-(4-fluoro-N-heptan-4-yl-3-methylanilino)-2-oxoethyl]-2-[2-(oxan-2-yl)ethyl]pyrrolidine-3-carboxylic acid

C36H49FN2O5 — CID 58848156

About (2S,3R,4S)-4-(2,3-dihydro-1-benzofuran-5-yl)-1-[2-(4-fluoro-N-heptan-4-yl-3-methylanilino)-2-oxoethyl]-2-[2-(oxan-2-yl)ethyl]pyrrolidine-3-carboxylic acid

(2S,3R,4S)-4-(2,3-dihydro-1-benzofuran-5-yl)-1-[2-(4-fluoro-N-heptan-4-yl-3-methylanilino)-2-oxoethyl]-2-[2-(oxan-2-yl)ethyl]pyrrolidine-3-carboxylic acid (PubChem CID 58848156) has the molecular formula C36H49FN2O5 and a molecular weight of 608.80 g/mol. Its IUPAC name is (2S,3R,4S)-4-(2,3-dihydro-1-benzofuran-5-yl)-1-[2-(4-fluoro-N-heptan-4-yl-3-methylanilino)-2-oxoethyl]-2-[2-(oxan-2-yl)ethyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

• Compound Name: (2S,3R,4S)-4-(2,3-dihydro-1-benzofuran-5-yl)-1-[2-(4-fluoro-N-heptan-4-yl-3-methylanilino)-2-oxoethyl]-2-[2-(oxan-2-yl)ethyl]pyrrolidine-3-carboxylic acid
• PubChem CID: 58848156
• Molecular Formula: C36H49FN2O5
• Molecular Weight: 608.80 g/mol
• Exact Mass: 608.36
• IUPAC Name: (2S,3R,4S)-4-(2,3-dihydro-1-benzofuran-5-yl)-1-[2-(4-fluoro-N-heptan-4-yl-3-methylanilino)-2-oxoethyl]-2-[2-(oxan-2-yl)ethyl]pyrrolidine-3-carboxylic acid
• SMILES: CCCC(CCC)N(C(=O)CN1C[C@H](c2ccc3c(c2)CCO3)[C@@H](C(=O)O)[C@@H]1CCC1CCCCO1)c1ccc(F)c(C)c1
• InChI: InChI=1S/C36H49FN2O5/c1-4-8-27(9-5-2)39(28-12-14-31(37)24(3)20-28)34(40)23-38-22-30(25-11-16-33-26(21-25)17-19-44-33)35(36(41)42)32(38)15-13-29-10-6-7-18-43-29/h11-12,14,16,20-21,27,29-30,32,35H,4-10,13,15,17-19,22-23H2,1-3H3,(H,41,42)/t29?,30-,32+,35-/m1/s1
• InChIKey: CEFGWXNRTZIBDY-ASNKURDMSA-N
• XLogP: 6.89
• TPSA: 79.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.80
LogP ≤ 5	6.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S)-4-(2,3-dihydro-1-benzofuran-5-yl)-1-[2-(4-fluoro-N-heptan-4-yl-3-methylanilino)-2-oxoethyl]-2-[2-(oxan-2-yl)ethyl]pyrrolidine-3-carboxylic acid?

The IUPAC name of (2S,3R,4S)-4-(2,3-dihydro-1-benzofuran-5-yl)-1-[2-(4-fluoro-N-heptan-4-yl-3-methylanilino)-2-oxoethyl]-2-[2-(oxan-2-yl)ethyl]pyrrolidine-3-carboxylic acid (CID 58848156) is (2S,3R,4S)-4-(2,3-dihydro-1-benzofuran-5-yl)-1-[2-(4-fluoro-N-heptan-4-yl-3-methylanilino)-2-oxoethyl]-2-[2-(oxan-2-yl)ethyl]pyrrolidine-3-carboxylic acid.

What is the SMILES notation for (2S,3R,4S)-4-(2,3-dihydro-1-benzofuran-5-yl)-1-[2-(4-fluoro-N-heptan-4-yl-3-methylanilino)-2-oxoethyl]-2-[2-(oxan-2-yl)ethyl]pyrrolidine-3-carboxylic acid?

The canonical SMILES for (2S,3R,4S)-4-(2,3-dihydro-1-benzofuran-5-yl)-1-[2-(4-fluoro-N-heptan-4-yl-3-methylanilino)-2-oxoethyl]-2-[2-(oxan-2-yl)ethyl]pyrrolidine-3-carboxylic acid is CCCC(CCC)N(C(=O)CN1C[C@H](c2ccc3c(c2)CCO3)[C@@H](C(=O)O)[C@@H]1CCC1CCCCO1)c1ccc(F)c(C)c1.

What is the InChIKey of (2S,3R,4S)-4-(2,3-dihydro-1-benzofuran-5-yl)-1-[2-(4-fluoro-N-heptan-4-yl-3-methylanilino)-2-oxoethyl]-2-[2-(oxan-2-yl)ethyl]pyrrolidine-3-carboxylic acid?

The InChIKey is CEFGWXNRTZIBDY-ASNKURDMSA-N. The full InChI is InChI=1S/C36H49FN2O5/c1-4-8-27(9-5-2)39(28-12-14-31(37)24(3)20-28)34(40)23-38-22-30(25-11-16-33-26(21-25)17-19-44-33)35(36(41)42)32(38)15-13-29-10-6-7-18-43-29/h11-12,14,16,20-21,27,29-30,32,35H,4-10,13,15,17-19,22-23H2,1-3H3,(H,41,42)/t29?,30-,32+,35-/m1/s1.

What are the key properties of (2S,3R,4S)-4-(2,3-dihydro-1-benzofuran-5-yl)-1-[2-(4-fluoro-N-heptan-4-yl-3-methylanilino)-2-oxoethyl]-2-[2-(oxan-2-yl)ethyl]pyrrolidine-3-carboxylic acid?

(2S,3R,4S)-4-(2,3-dihydro-1-benzofuran-5-yl)-1-[2-(4-fluoro-N-heptan-4-yl-3-methylanilino)-2-oxoethyl]-2-[2-(oxan-2-yl)ethyl]pyrrolidine-3-carboxylic acid has a molecular weight of 608.80 g/mol, XLogP of 6.89, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R,4S)-4-(2,3-dihydro-1-benzofuran-5-yl)-1-[2-(4-fluoro-N-heptan-4-yl-3-methylanilino)-2-oxoethyl]-2-[2-(oxan-2-yl)ethyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 58848156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).