(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-(3-methyl-2,6-dioxo-1,3-diazinan-1-yl)ethyl]pyrrolidine-3-carboxylic acid

C36H47FN4O6 — CID 58848974

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-(3-methyl-2,6-dioxo-1,3-diazinan-1-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-(3-methyl-2,6-dioxo-1,3-diazinan-1-yl)ethyl]pyrrolidine-3-carboxylic acid (PubChem CID 58848974) has the molecular formula C36H47FN4O6 and a molecular weight of 650.79 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-(3-methyl-2,6-dioxo-1,3-diazinan-1-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-(3-methyl-2,6-dioxo-1,3-diazinan-1-yl)ethyl]pyrrolidine-3-carboxylic acid
• PubChem CID: 58848974
• Molecular Formula: C36H47FN4O6
• Molecular Weight: 650.79 g/mol
• Exact Mass: 650.35
• 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-(3-methyl-2,6-dioxo-1,3-diazinan-1-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]1CCN1C(=O)CCN(C)C1=O)c1ccc(F)c(C)c1
• InChI: InChI=1S/C36H47FN4O6/c1-5-7-26(8-6-2)41(27-10-11-29(37)23(3)19-27)33(43)22-39-21-28(24-9-12-31-25(20-24)15-18-47-31)34(35(44)45)30(39)13-17-40-32(42)14-16-38(4)36(40)46/h9-12,19-20,26,28,30,34H,5-8,13-18,21-22H2,1-4H3,(H,44,45)/t28-,30+,34-/m1/s1
• InChIKey: QMJGQPDPQYQCSM-DHSFBBHASA-N
• XLogP: 5.21
• TPSA: 110.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.79
LogP ≤ 5	5.21
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-(3-methyl-2,6-dioxo-1,3-diazinan-1-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-(3-methyl-2,6-dioxo-1,3-diazinan-1-yl)ethyl]pyrrolidine-3-carboxylic acid (CID 58848974) 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-(3-methyl-2,6-dioxo-1,3-diazinan-1-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-(3-methyl-2,6-dioxo-1,3-diazinan-1-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-(3-methyl-2,6-dioxo-1,3-diazinan-1-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]1CCN1C(=O)CCN(C)C1=O)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-(3-methyl-2,6-dioxo-1,3-diazinan-1-yl)ethyl]pyrrolidine-3-carboxylic acid?

The InChIKey is QMJGQPDPQYQCSM-DHSFBBHASA-N. The full InChI is InChI=1S/C36H47FN4O6/c1-5-7-26(8-6-2)41(27-10-11-29(37)23(3)19-27)33(43)22-39-21-28(24-9-12-31-25(20-24)15-18-47-31)34(35(44)45)30(39)13-17-40-32(42)14-16-38(4)36(40)46/h9-12,19-20,26,28,30,34H,5-8,13-18,21-22H2,1-4H3,(H,44,45)/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-(3-methyl-2,6-dioxo-1,3-diazinan-1-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-(3-methyl-2,6-dioxo-1,3-diazinan-1-yl)ethyl]pyrrolidine-3-carboxylic acid has a molecular weight of 650.79 g/mol, XLogP of 5.21, 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-(3-methyl-2,6-dioxo-1,3-diazinan-1-yl)ethyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 58848974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).