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

C39H46FN3O5 — CID 54030484

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

(2S,4S)-4-(2,3-dihydro-1-benzofuran-5-yl)-1-[2-(4-fluoro-N-heptan-4-yl-3-methylanilino)-2-oxoethyl]-2-[2-(2-oxo-3H-indol-1-yl)ethyl]pyrrolidine-3-carboxylic acid (PubChem CID 54030484) has the molecular formula C39H46FN3O5 and a molecular weight of 655.81 g/mol. Its IUPAC name is (2S,4S)-4-(2,3-dihydro-1-benzofuran-5-yl)-1-[2-(4-fluoro-N-heptan-4-yl-3-methylanilino)-2-oxoethyl]-2-[2-(2-oxo-3H-indol-1-yl)ethyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

• Compound Name: (2S,4S)-4-(2,3-dihydro-1-benzofuran-5-yl)-1-[2-(4-fluoro-N-heptan-4-yl-3-methylanilino)-2-oxoethyl]-2-[2-(2-oxo-3H-indol-1-yl)ethyl]pyrrolidine-3-carboxylic acid
• PubChem CID: 54030484
• Molecular Formula: C39H46FN3O5
• Molecular Weight: 655.81 g/mol
• Exact Mass: 655.34
• IUPAC Name: (2S,4S)-4-(2,3-dihydro-1-benzofuran-5-yl)-1-[2-(4-fluoro-N-heptan-4-yl-3-methylanilino)-2-oxoethyl]-2-[2-(2-oxo-3H-indol-1-yl)ethyl]pyrrolidine-3-carboxylic acid
• SMILES: CCCC(CCC)N(C(=O)CN1C[C@H](c2ccc3c(c2)CCO3)C(C(=O)O)[C@@H]1CCN1C(=O)Cc2ccccc21)c1ccc(F)c(C)c1
• InChI: InChI=1S/C39H46FN3O5/c1-4-8-29(9-5-2)43(30-13-14-32(40)25(3)20-30)37(45)24-41-23-31(26-12-15-35-28(21-26)17-19-48-35)38(39(46)47)34(41)16-18-42-33-11-7-6-10-27(33)22-36(42)44/h6-7,10-15,20-21,29,31,34,38H,4-5,8-9,16-19,22-24H2,1-3H3,(H,46,47)/t31-,34+,38?/m1/s1
• InChIKey: LFFVSWZNYTWFJG-LUGHSEFTSA-N
• XLogP: 6.52
• TPSA: 90.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	655.81
LogP ≤ 5	6.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of (2S,4S)-4-(2,3-dihydro-1-benzofuran-5-yl)-1-[2-(4-fluoro-N-heptan-4-yl-3-methylanilino)-2-oxoethyl]-2-[2-(2-oxo-3H-indol-1-yl)ethyl]pyrrolidine-3-carboxylic acid (CID 54030484) is (2S,4S)-4-(2,3-dihydro-1-benzofuran-5-yl)-1-[2-(4-fluoro-N-heptan-4-yl-3-methylanilino)-2-oxoethyl]-2-[2-(2-oxo-3H-indol-1-yl)ethyl]pyrrolidine-3-carboxylic acid.

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

The canonical SMILES for (2S,4S)-4-(2,3-dihydro-1-benzofuran-5-yl)-1-[2-(4-fluoro-N-heptan-4-yl-3-methylanilino)-2-oxoethyl]-2-[2-(2-oxo-3H-indol-1-yl)ethyl]pyrrolidine-3-carboxylic acid is CCCC(CCC)N(C(=O)CN1C[C@H](c2ccc3c(c2)CCO3)C(C(=O)O)[C@@H]1CCN1C(=O)Cc2ccccc21)c1ccc(F)c(C)c1.

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

The InChIKey is LFFVSWZNYTWFJG-LUGHSEFTSA-N. The full InChI is InChI=1S/C39H46FN3O5/c1-4-8-29(9-5-2)43(30-13-14-32(40)25(3)20-30)37(45)24-41-23-31(26-12-15-35-28(21-26)17-19-48-35)38(39(46)47)34(41)16-18-42-33-11-7-6-10-27(33)22-36(42)44/h6-7,10-15,20-21,29,31,34,38H,4-5,8-9,16-19,22-24H2,1-3H3,(H,46,47)/t31-,34+,38?/m1/s1.

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

(2S,4S)-4-(2,3-dihydro-1-benzofuran-5-yl)-1-[2-(4-fluoro-N-heptan-4-yl-3-methylanilino)-2-oxoethyl]-2-[2-(2-oxo-3H-indol-1-yl)ethyl]pyrrolidine-3-carboxylic acid has a molecular weight of 655.81 g/mol, XLogP of 6.52, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4S)-4-(2,3-dihydro-1-benzofuran-5-yl)-1-[2-(4-fluoro-N-heptan-4-yl-3-methylanilino)-2-oxoethyl]-2-[2-(2-oxo-3H-indol-1-yl)ethyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 54030484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).