(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-pyrimidin-2-ylethyl)pyrrolidine-3-carboxylic acid

C35H43FN4O4 — CID 58848124

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-pyrimidin-2-ylethyl)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-pyrimidin-2-ylethyl)pyrrolidine-3-carboxylic acid (PubChem CID 58848124) has the molecular formula C35H43FN4O4 and a molecular weight of 602.75 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-pyrimidin-2-ylethyl)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-pyrimidin-2-ylethyl)pyrrolidine-3-carboxylic acid
• PubChem CID: 58848124
• Molecular Formula: C35H43FN4O4
• Molecular Weight: 602.75 g/mol
• Exact Mass: 602.33
• 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-pyrimidin-2-ylethyl)pyrrolidine-3-carboxylic acid
• SMILES: CCCC(CCC)N(C(=O)CN1C[C@H](c2ccc3c(c2)CCO3)[C@@H](C(=O)O)[C@@H]1CCc1ncccn1)c1ccc(F)c(C)c1
• InChI: InChI=1S/C35H43FN4O4/c1-4-7-26(8-5-2)40(27-10-11-29(36)23(3)19-27)33(41)22-39-21-28(24-9-13-31-25(20-24)15-18-44-31)34(35(42)43)30(39)12-14-32-37-16-6-17-38-32/h6,9-11,13,16-17,19-20,26,28,30,34H,4-5,7-8,12,14-15,18,21-22H2,1-3H3,(H,42,43)/t28-,30+,34-/m1/s1
• InChIKey: ATDJYMOAKDBSHT-DHSFBBHASA-N
• XLogP: 5.96
• TPSA: 95.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.75
LogP ≤ 5	5.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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-pyrimidin-2-ylethyl)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-pyrimidin-2-ylethyl)pyrrolidine-3-carboxylic acid (CID 58848124) 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-pyrimidin-2-ylethyl)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-pyrimidin-2-ylethyl)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-pyrimidin-2-ylethyl)pyrrolidine-3-carboxylic acid is CCCC(CCC)N(C(=O)CN1C[C@H](c2ccc3c(c2)CCO3)[C@@H](C(=O)O)[C@@H]1CCc1ncccn1)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-pyrimidin-2-ylethyl)pyrrolidine-3-carboxylic acid?

The InChIKey is ATDJYMOAKDBSHT-DHSFBBHASA-N. The full InChI is InChI=1S/C35H43FN4O4/c1-4-7-26(8-5-2)40(27-10-11-29(36)23(3)19-27)33(41)22-39-21-28(24-9-13-31-25(20-24)15-18-44-31)34(35(42)43)30(39)12-14-32-37-16-6-17-38-32/h6,9-11,13,16-17,19-20,26,28,30,34H,4-5,7-8,12,14-15,18,21-22H2,1-3H3,(H,42,43)/t28-,30+,34-/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-pyrimidin-2-ylethyl)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-pyrimidin-2-ylethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 602.75 g/mol, XLogP of 5.96, 13 rotatable bonds, 1 hydrogen bond donors, and 6 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-pyrimidin-2-ylethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 58848124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).