(2S,3R,4S)-1-[2-(4-fluoro-N-heptan-4-yl-3-methylanilino)-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-(2-pyrimidin-2-ylethyl)pyrrolidine-3-carboxylic acid

C35H43FN4O6 — CID 58848158

About (2S,3R,4S)-1-[2-(4-fluoro-N-heptan-4-yl-3-methylanilino)-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-(2-pyrimidin-2-ylethyl)pyrrolidine-3-carboxylic acid

(2S,3R,4S)-1-[2-(4-fluoro-N-heptan-4-yl-3-methylanilino)-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-(2-pyrimidin-2-ylethyl)pyrrolidine-3-carboxylic acid (PubChem CID 58848158) has the molecular formula C35H43FN4O6 and a molecular weight of 634.75 g/mol. Its IUPAC name is (2S,3R,4S)-1-[2-(4-fluoro-N-heptan-4-yl-3-methylanilino)-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-(2-pyrimidin-2-ylethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

• Compound Name: (2S,3R,4S)-1-[2-(4-fluoro-N-heptan-4-yl-3-methylanilino)-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-(2-pyrimidin-2-ylethyl)pyrrolidine-3-carboxylic acid
• PubChem CID: 58848158
• Molecular Formula: C35H43FN4O6
• Molecular Weight: 634.75 g/mol
• Exact Mass: 634.32
• IUPAC Name: (2S,3R,4S)-1-[2-(4-fluoro-N-heptan-4-yl-3-methylanilino)-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-(2-pyrimidin-2-ylethyl)pyrrolidine-3-carboxylic acid
• SMILES: CCCC(CCC)N(C(=O)CN1C[C@H](c2cc(OC)c3c(c2)OCO3)[C@@H](C(=O)O)[C@@H]1CCc1ncccn1)c1ccc(F)c(C)c1
• InChI: InChI=1S/C35H43FN4O6/c1-5-8-24(9-6-2)40(25-10-11-27(36)22(3)16-25)32(41)20-39-19-26(23-17-29(44-4)34-30(18-23)45-21-46-34)33(35(42)43)28(39)12-13-31-37-14-7-15-38-31/h7,10-11,14-18,24,26,28,33H,5-6,8-9,12-13,19-21H2,1-4H3,(H,42,43)/t26-,28+,33-/m1/s1
• InChIKey: VWBPDPOGIUVENK-BLMIFYICSA-N
• XLogP: 5.76
• TPSA: 114.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	634.75
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S)-1-[2-(4-fluoro-N-heptan-4-yl-3-methylanilino)-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-(2-pyrimidin-2-ylethyl)pyrrolidine-3-carboxylic acid?

The IUPAC name of (2S,3R,4S)-1-[2-(4-fluoro-N-heptan-4-yl-3-methylanilino)-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-(2-pyrimidin-2-ylethyl)pyrrolidine-3-carboxylic acid (CID 58848158) is (2S,3R,4S)-1-[2-(4-fluoro-N-heptan-4-yl-3-methylanilino)-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-(2-pyrimidin-2-ylethyl)pyrrolidine-3-carboxylic acid.

What is the SMILES notation for (2S,3R,4S)-1-[2-(4-fluoro-N-heptan-4-yl-3-methylanilino)-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-(2-pyrimidin-2-ylethyl)pyrrolidine-3-carboxylic acid?

The canonical SMILES for (2S,3R,4S)-1-[2-(4-fluoro-N-heptan-4-yl-3-methylanilino)-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-(2-pyrimidin-2-ylethyl)pyrrolidine-3-carboxylic acid is CCCC(CCC)N(C(=O)CN1C[C@H](c2cc(OC)c3c(c2)OCO3)[C@@H](C(=O)O)[C@@H]1CCc1ncccn1)c1ccc(F)c(C)c1.

What is the InChIKey of (2S,3R,4S)-1-[2-(4-fluoro-N-heptan-4-yl-3-methylanilino)-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-(2-pyrimidin-2-ylethyl)pyrrolidine-3-carboxylic acid?

The InChIKey is VWBPDPOGIUVENK-BLMIFYICSA-N. The full InChI is InChI=1S/C35H43FN4O6/c1-5-8-24(9-6-2)40(25-10-11-27(36)22(3)16-25)32(41)20-39-19-26(23-17-29(44-4)34-30(18-23)45-21-46-34)33(35(42)43)28(39)12-13-31-37-14-7-15-38-31/h7,10-11,14-18,24,26,28,33H,5-6,8-9,12-13,19-21H2,1-4H3,(H,42,43)/t26-,28+,33-/m1/s1.

What are the key properties of (2S,3R,4S)-1-[2-(4-fluoro-N-heptan-4-yl-3-methylanilino)-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-(2-pyrimidin-2-ylethyl)pyrrolidine-3-carboxylic acid?

(2S,3R,4S)-1-[2-(4-fluoro-N-heptan-4-yl-3-methylanilino)-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-(2-pyrimidin-2-ylethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 634.75 g/mol, XLogP of 5.76, 14 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R,4S)-1-[2-(4-fluoro-N-heptan-4-yl-3-methylanilino)-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-(2-pyrimidin-2-ylethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 58848158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).