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

C34H46FN3O5 — CID 54164453

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

(2S,4S)-2-[2-[acetyl(methyl)amino]ethyl]-4-(2,3-dihydro-1-benzofuran-5-yl)-1-[2-(4-fluoro-N-heptan-4-yl-3-methylanilino)-2-oxoethyl]pyrrolidine-3-carboxylic acid (PubChem CID 54164453) has the molecular formula C34H46FN3O5 and a molecular weight of 595.76 g/mol. Its IUPAC name is (2S,4S)-2-[2-[acetyl(methyl)amino]ethyl]-4-(2,3-dihydro-1-benzofuran-5-yl)-1-[2-(4-fluoro-N-heptan-4-yl-3-methylanilino)-2-oxoethyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

• Compound Name: (2S,4S)-2-[2-[acetyl(methyl)amino]ethyl]-4-(2,3-dihydro-1-benzofuran-5-yl)-1-[2-(4-fluoro-N-heptan-4-yl-3-methylanilino)-2-oxoethyl]pyrrolidine-3-carboxylic acid
• PubChem CID: 54164453
• Molecular Formula: C34H46FN3O5
• Molecular Weight: 595.76 g/mol
• Exact Mass: 595.34
• IUPAC Name: (2S,4S)-2-[2-[acetyl(methyl)amino]ethyl]-4-(2,3-dihydro-1-benzofuran-5-yl)-1-[2-(4-fluoro-N-heptan-4-yl-3-methylanilino)-2-oxoethyl]pyrrolidine-3-carboxylic acid
• SMILES: CCCC(CCC)N(C(=O)CN1C[C@H](c2ccc3c(c2)CCO3)C(C(=O)O)[C@@H]1CCN(C)C(C)=O)c1ccc(F)c(C)c1
• InChI: InChI=1S/C34H46FN3O5/c1-6-8-26(9-7-2)38(27-11-12-29(35)22(3)18-27)32(40)21-37-20-28(24-10-13-31-25(19-24)15-17-43-31)33(34(41)42)30(37)14-16-36(5)23(4)39/h10-13,18-19,26,28,30,33H,6-9,14-17,20-21H2,1-5H3,(H,41,42)/t28-,30+,33?/m1/s1
• InChIKey: OQRHHRVVUIMHSG-MOKIJWGSSA-N
• XLogP: 5.41
• TPSA: 90.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.76
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of (2S,4S)-2-[2-[acetyl(methyl)amino]ethyl]-4-(2,3-dihydro-1-benzofuran-5-yl)-1-[2-(4-fluoro-N-heptan-4-yl-3-methylanilino)-2-oxoethyl]pyrrolidine-3-carboxylic acid (CID 54164453) is (2S,4S)-2-[2-[acetyl(methyl)amino]ethyl]-4-(2,3-dihydro-1-benzofuran-5-yl)-1-[2-(4-fluoro-N-heptan-4-yl-3-methylanilino)-2-oxoethyl]pyrrolidine-3-carboxylic acid.

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

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

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

The InChIKey is OQRHHRVVUIMHSG-MOKIJWGSSA-N. The full InChI is InChI=1S/C34H46FN3O5/c1-6-8-26(9-7-2)38(27-11-12-29(35)22(3)18-27)32(40)21-37-20-28(24-10-13-31-25(19-24)15-17-43-31)33(34(41)42)30(37)14-16-36(5)23(4)39/h10-13,18-19,26,28,30,33H,6-9,14-17,20-21H2,1-5H3,(H,41,42)/t28-,30+,33?/m1/s1.

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

(2S,4S)-2-[2-[acetyl(methyl)amino]ethyl]-4-(2,3-dihydro-1-benzofuran-5-yl)-1-[2-(4-fluoro-N-heptan-4-yl-3-methylanilino)-2-oxoethyl]pyrrolidine-3-carboxylic acid has a molecular weight of 595.76 g/mol, XLogP of 5.41, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4S)-2-[2-[acetyl(methyl)amino]ethyl]-4-(2,3-dihydro-1-benzofuran-5-yl)-1-[2-(4-fluoro-N-heptan-4-yl-3-methylanilino)-2-oxoethyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 54164453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).