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

C34H44FN3O7 — CID 58848274

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

(2R,3R,4S)-1-[2-(4-fluoro-N-heptan-4-yl-3-methylanilino)-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-[(2-oxopyrrolidin-1-yl)methyl]pyrrolidine-3-carboxylic acid (PubChem CID 58848274) has the molecular formula C34H44FN3O7 and a molecular weight of 625.74 g/mol. Its IUPAC name is (2R,3R,4S)-1-[2-(4-fluoro-N-heptan-4-yl-3-methylanilino)-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-[(2-oxopyrrolidin-1-yl)methyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

• Compound Name: (2R,3R,4S)-1-[2-(4-fluoro-N-heptan-4-yl-3-methylanilino)-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-[(2-oxopyrrolidin-1-yl)methyl]pyrrolidine-3-carboxylic acid
• PubChem CID: 58848274
• Molecular Formula: C34H44FN3O7
• Molecular Weight: 625.74 g/mol
• Exact Mass: 625.32
• IUPAC Name: (2R,3R,4S)-1-[2-(4-fluoro-N-heptan-4-yl-3-methylanilino)-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-[(2-oxopyrrolidin-1-yl)methyl]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]1CN1CCCC1=O)c1ccc(F)c(C)c1
• InChI: InChI=1S/C34H44FN3O7/c1-5-8-23(9-6-2)38(24-11-12-26(35)21(3)14-24)31(40)19-37-17-25(22-15-28(43-4)33-29(16-22)44-20-45-33)32(34(41)42)27(37)18-36-13-7-10-30(36)39/h11-12,14-16,23,25,27,32H,5-10,13,17-20H2,1-4H3,(H,41,42)/t25-,27+,32-/m1/s1
• InChIKey: NNNMPHKNNXYYTP-UQXOEWSESA-N
• XLogP: 4.96
• TPSA: 108.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	625.74
LogP ≤ 5	4.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of (2R,3R,4S)-1-[2-(4-fluoro-N-heptan-4-yl-3-methylanilino)-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-[(2-oxopyrrolidin-1-yl)methyl]pyrrolidine-3-carboxylic acid (CID 58848274) is (2R,3R,4S)-1-[2-(4-fluoro-N-heptan-4-yl-3-methylanilino)-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-[(2-oxopyrrolidin-1-yl)methyl]pyrrolidine-3-carboxylic acid.

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

The canonical SMILES for (2R,3R,4S)-1-[2-(4-fluoro-N-heptan-4-yl-3-methylanilino)-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-[(2-oxopyrrolidin-1-yl)methyl]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]1CN1CCCC1=O)c1ccc(F)c(C)c1.

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

The InChIKey is NNNMPHKNNXYYTP-UQXOEWSESA-N. The full InChI is InChI=1S/C34H44FN3O7/c1-5-8-23(9-6-2)38(24-11-12-26(35)21(3)14-24)31(40)19-37-17-25(22-15-28(43-4)33-29(16-22)44-20-45-33)32(34(41)42)27(37)18-36-13-7-10-30(36)39/h11-12,14-16,23,25,27,32H,5-10,13,17-20H2,1-4H3,(H,41,42)/t25-,27+,32-/m1/s1.

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

(2R,3R,4S)-1-[2-(4-fluoro-N-heptan-4-yl-3-methylanilino)-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-[(2-oxopyrrolidin-1-yl)methyl]pyrrolidine-3-carboxylic acid has a molecular weight of 625.74 g/mol, XLogP of 4.96, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R,4S)-1-[2-(4-fluoro-N-heptan-4-yl-3-methylanilino)-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-[(2-oxopyrrolidin-1-yl)methyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 58848274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).