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

C35H46FN3O7 — CID 18735389

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

(2R,3S,4S)-1-[2-(4-fluoro-N-heptan-4-yl-3-methylanilino)-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-[2-(2-oxopyrrolidin-1-yl)ethyl]pyrrolidine-3-carboxylic acid (PubChem CID 18735389) has the molecular formula C35H46FN3O7 and a molecular weight of 639.77 g/mol. Its IUPAC name is (2R,3S,4S)-1-[2-(4-fluoro-N-heptan-4-yl-3-methylanilino)-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-[2-(2-oxopyrrolidin-1-yl)ethyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

• Compound Name: (2R,3S,4S)-1-[2-(4-fluoro-N-heptan-4-yl-3-methylanilino)-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-[2-(2-oxopyrrolidin-1-yl)ethyl]pyrrolidine-3-carboxylic acid
• PubChem CID: 18735389
• Molecular Formula: C35H46FN3O7
• Molecular Weight: 639.77 g/mol
• Exact Mass: 639.33
• IUPAC Name: (2R,3S,4S)-1-[2-(4-fluoro-N-heptan-4-yl-3-methylanilino)-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-[2-(2-oxopyrrolidin-1-yl)ethyl]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]1CCN1CCCC1=O)c1ccc(F)c(C)c1
• InChI: InChI=1S/C35H46FN3O7/c1-5-8-24(9-6-2)39(25-11-12-27(36)22(3)16-25)32(41)20-38-19-26(23-17-29(44-4)34-30(18-23)45-21-46-34)33(35(42)43)28(38)13-15-37-14-7-10-31(37)40/h11-12,16-18,24,26,28,33H,5-10,13-15,19-21H2,1-4H3,(H,42,43)/t26-,28-,33+/m1/s1
• InChIKey: RJEZOQZBBGRTQF-UHRJZISRSA-N
• XLogP: 5.35
• TPSA: 108.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	639.77
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of (2R,3S,4S)-1-[2-(4-fluoro-N-heptan-4-yl-3-methylanilino)-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-[2-(2-oxopyrrolidin-1-yl)ethyl]pyrrolidine-3-carboxylic acid (CID 18735389) is (2R,3S,4S)-1-[2-(4-fluoro-N-heptan-4-yl-3-methylanilino)-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-[2-(2-oxopyrrolidin-1-yl)ethyl]pyrrolidine-3-carboxylic acid.

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

The canonical SMILES for (2R,3S,4S)-1-[2-(4-fluoro-N-heptan-4-yl-3-methylanilino)-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-[2-(2-oxopyrrolidin-1-yl)ethyl]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]1CCN1CCCC1=O)c1ccc(F)c(C)c1.

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

The InChIKey is RJEZOQZBBGRTQF-UHRJZISRSA-N. The full InChI is InChI=1S/C35H46FN3O7/c1-5-8-24(9-6-2)39(25-11-12-27(36)22(3)16-25)32(41)20-38-19-26(23-17-29(44-4)34-30(18-23)45-21-46-34)33(35(42)43)28(38)13-15-37-14-7-10-31(37)40/h11-12,16-18,24,26,28,33H,5-10,13-15,19-21H2,1-4H3,(H,42,43)/t26-,28-,33+/m1/s1.

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

(2R,3S,4S)-1-[2-(4-fluoro-N-heptan-4-yl-3-methylanilino)-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-[2-(2-oxopyrrolidin-1-yl)ethyl]pyrrolidine-3-carboxylic acid has a molecular weight of 639.77 g/mol, XLogP of 5.35, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3S,4S)-1-[2-(4-fluoro-N-heptan-4-yl-3-methylanilino)-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-[2-(2-oxopyrrolidin-1-yl)ethyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 18735389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).