(2R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-(2,6-diethyl-4-fluoroanilino)-2-oxoethyl]-2-[4-(3-methoxypropyl)phenyl]pyrrolidine-3-carboxylic acid;(2R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-(2,6-diethyl-4-methylanilino)-2-oxoethyl]-2-[4-(3-methoxypropyl)phenyl]pyrrolidine-3-carboxylic acid;(2R,4S)-1-[2-(2,6-diethyl-4-fluoroanilino)-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-[4-(3-methoxypropyl)phenyl]pyrrolidine-3-carboxylic acid;(2R,4S)-1-[2-(2,6-diethyl-4-methylanilino)-2-oxoethyl]-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[2-(2-methoxyethoxy)phenyl]pyrrolidine-3-carboxylic acid

C139H164F2N8O26 — CID 54442454

About (2R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-(2,6-diethyl-4-fluoroanilino)-2-oxoethyl]-2-[4-(3-methoxypropyl)phenyl]pyrrolidine-3-carboxylic acid;(2R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-(2,6-diethyl-4-methylanilino)-2-oxoethyl]-2-[4-(3-methoxypropyl)phenyl]pyrrolidine-3-carboxylic acid;(2R,4S)-1-[2-(2,6-diethyl-4-fluoroanilino)-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-[4-(3-methoxypropyl)phenyl]pyrrolidine-3-carboxylic acid;(2R,4S)-1-[2-(2,6-diethyl-4-methylanilino)-2-oxoethyl]-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[2-(2-methoxyethoxy)phenyl]pyrrolidine-3-carboxylic acid

(2R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-(2,6-diethyl-4-fluoroanilino)-2-oxoethyl]-2-[4-(3-methoxypropyl)phenyl]pyrrolidine-3-carboxylic acid;(2R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-(2,6-diethyl-4-methylanilino)-2-oxoethyl]-2-[4-(3-methoxypropyl)phenyl]pyrrolidine-3-carboxylic acid;(2R,4S)-1-[2-(2,6-diethyl-4-fluoroanilino)-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-[4-(3-methoxypropyl)phenyl]pyrrolidine-3-carboxylic acid;(2R,4S)-1-[2-(2,6-diethyl-4-methylanilino)-2-oxoethyl]-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[2-(2-methoxyethoxy)phenyl]pyrrolidine-3-carboxylic acid (PubChem CID 54442454) has the molecular formula C139H164F2N8O26 and a molecular weight of 2400.87 g/mol. Its IUPAC name is (2R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-(2,6-diethyl-4-fluoroanilino)-2-oxoethyl]-2-[4-(3-methoxypropyl)phenyl]pyrrolidine-3-carboxylic acid;(2R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-(2,6-diethyl-4-methylanilino)-2-oxoethyl]-2-[4-(3-methoxypropyl)phenyl]pyrrolidine-3-carboxylic acid;(2R,4S)-1-[2-(2,6-diethyl-4-fluoroanilino)-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-[4-(3-methoxypropyl)phenyl]pyrrolidine-3-carboxylic acid;(2R,4S)-1-[2-(2,6-diethyl-4-methylanilino)-2-oxoethyl]-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[2-(2-methoxyethoxy)phenyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

• Compound Name: (2R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-(2,6-diethyl-4-fluoroanilino)-2-oxoethyl]-2-[4-(3-methoxypropyl)phenyl]pyrrolidine-3-carboxylic acid;(2R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-(2,6-diethyl-4-methylanilino)-2-oxoethyl]-2-[4-(3-methoxypropyl)phenyl]pyrrolidine-3-carboxylic acid;(2R,4S)-1-[2-(2,6-diethyl-4-fluoroanilino)-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-[4-(3-methoxypropyl)phenyl]pyrrolidine-3-carboxylic acid;(2R,4S)-1-[2-(2,6-diethyl-4-methylanilino)-2-oxoethyl]-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[2-(2-methoxyethoxy)phenyl]pyrrolidine-3-carboxylic acid
• PubChem CID: 54442454
• Molecular Formula: C139H164F2N8O26
• Molecular Weight: 2400.87 g/mol
• Exact Mass: 2399.17
• IUPAC Name: (2R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-(2,6-diethyl-4-fluoroanilino)-2-oxoethyl]-2-[4-(3-methoxypropyl)phenyl]pyrrolidine-3-carboxylic acid;(2R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-(2,6-diethyl-4-methylanilino)-2-oxoethyl]-2-[4-(3-methoxypropyl)phenyl]pyrrolidine-3-carboxylic acid;(2R,4S)-1-[2-(2,6-diethyl-4-fluoroanilino)-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-[4-(3-methoxypropyl)phenyl]pyrrolidine-3-carboxylic acid;(2R,4S)-1-[2-(2,6-diethyl-4-methylanilino)-2-oxoethyl]-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[2-(2-methoxyethoxy)phenyl]pyrrolidine-3-carboxylic acid
• SMILES: CCc1cc(C)cc(CC)c1NC(=O)CN1C[C@H](c2ccc3c(c2)OCCO3)C(C(=O)O)[C@@H]1c1ccccc1OCCOC.CCc1cc(C)cc(CC)c1NC(=O)CN1C[C@H](c2ccc3c(c2)OCO3)C(C(=O)O)[C@@H]1c1ccc(CCCOC)cc1.CCc1cc(F)cc(CC)c1NC(=O)CN1C[C@H](c2cc(OC)c3c(c2)OCO3)C(C(=O)O)[C@@H]1c1ccc(CCCOC)cc1.CCc1cc(F)cc(CC)c1NC(=O)CN1C[C@H](c2ccc3c(c2)OCO3)C(C(=O)O)[C@@H]1c1ccc(CCCOC)cc1
• InChI: InChI=1S/C35H41FN2O7.C35H42N2O7.C35H42N2O6.C34H39FN2O6/c1-5-22-14-26(36)15-23(6-2)32(22)37-30(39)19-38-18-27(25-16-28(43-4)34-29(17-25)44-20-45-34)31(35(40)41)33(38)24-11-9-21(10-12-24)8-7-13-42-3;1-5-23-17-22(3)18-24(6-2)33(23)36-31(38)21-37-20-27(25-11-12-29-30(19-25)44-16-15-43-29)32(35(39)40)34(37)26-9-7-8-10-28(26)42-14-13-41-4;1-5-24-16-22(3)17-25(6-2)33(24)36-31(38)20-37-19-28(27-13-14-29-30(18-27)43-21-42-29)32(35(39)40)34(37)26-11-9-23(10-12-26)8-7-15-41-4;1-4-22-15-26(35)16-23(5-2)32(22)36-30(38)19-37-18-27(25-12-13-28-29(17-25)43-20-42-28)31(34(39)40)33(37)24-10-8-21(9-11-24)7-6-14-41-3/h9-12,14-17,27,31,33H,5-8,13,18-20H2,1-4H3,(H,37,39)(H,40,41);7-12,17-19,27,32,34H,5-6,13-16,20-21H2,1-4H3,(H,36,38)(H,39,40);9-14,16-18,28,32,34H,5-8,15,19-21H2,1-4H3,(H,36,38)(H,39,40);8-13,15-17,27,31,33H,4-7,14,18-20H2,1-3H3,(H,36,38)(H,39,40)/t27-,31?,33+;27-,32?,34+;28-,32?,34+;27-,31?,33+/m1111/s1
• InChIKey: WPCDXJLJSVSJQN-CNVWZYBYSA-N
• XLogP: 22.79
• TPSA: 407.78 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 26
• Rotatable Bonds: 49
• Heavy Atoms: 175
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2400.87
LogP ≤ 5	22.79
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-(2,6-diethyl-4-fluoroanilino)-2-oxoethyl]-2-[4-(3-methoxypropyl)phenyl]pyrrolidine-3-carboxylic acid;(2R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-(2,6-diethyl-4-methylanilino)-2-oxoethyl]-2-[4-(3-methoxypropyl)phenyl]pyrrolidine-3-carboxylic acid;(2R,4S)-1-[2-(2,6-diethyl-4-fluoroanilino)-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-[4-(3-methoxypropyl)phenyl]pyrrolidine-3-carboxylic acid;(2R,4S)-1-[2-(2,6-diethyl-4-methylanilino)-2-oxoethyl]-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[2-(2-methoxyethoxy)phenyl]pyrrolidine-3-carboxylic acid?

The IUPAC name of (2R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-(2,6-diethyl-4-fluoroanilino)-2-oxoethyl]-2-[4-(3-methoxypropyl)phenyl]pyrrolidine-3-carboxylic acid;(2R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-(2,6-diethyl-4-methylanilino)-2-oxoethyl]-2-[4-(3-methoxypropyl)phenyl]pyrrolidine-3-carboxylic acid;(2R,4S)-1-[2-(2,6-diethyl-4-fluoroanilino)-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-[4-(3-methoxypropyl)phenyl]pyrrolidine-3-carboxylic acid;(2R,4S)-1-[2-(2,6-diethyl-4-methylanilino)-2-oxoethyl]-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[2-(2-methoxyethoxy)phenyl]pyrrolidine-3-carboxylic acid (CID 54442454) is (2R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-(2,6-diethyl-4-fluoroanilino)-2-oxoethyl]-2-[4-(3-methoxypropyl)phenyl]pyrrolidine-3-carboxylic acid;(2R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-(2,6-diethyl-4-methylanilino)-2-oxoethyl]-2-[4-(3-methoxypropyl)phenyl]pyrrolidine-3-carboxylic acid;(2R,4S)-1-[2-(2,6-diethyl-4-fluoroanilino)-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-[4-(3-methoxypropyl)phenyl]pyrrolidine-3-carboxylic acid;(2R,4S)-1-[2-(2,6-diethyl-4-methylanilino)-2-oxoethyl]-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[2-(2-methoxyethoxy)phenyl]pyrrolidine-3-carboxylic acid.

What is the SMILES notation for (2R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-(2,6-diethyl-4-fluoroanilino)-2-oxoethyl]-2-[4-(3-methoxypropyl)phenyl]pyrrolidine-3-carboxylic acid;(2R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-(2,6-diethyl-4-methylanilino)-2-oxoethyl]-2-[4-(3-methoxypropyl)phenyl]pyrrolidine-3-carboxylic acid;(2R,4S)-1-[2-(2,6-diethyl-4-fluoroanilino)-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-[4-(3-methoxypropyl)phenyl]pyrrolidine-3-carboxylic acid;(2R,4S)-1-[2-(2,6-diethyl-4-methylanilino)-2-oxoethyl]-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[2-(2-methoxyethoxy)phenyl]pyrrolidine-3-carboxylic acid?

The canonical SMILES for (2R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-(2,6-diethyl-4-fluoroanilino)-2-oxoethyl]-2-[4-(3-methoxypropyl)phenyl]pyrrolidine-3-carboxylic acid;(2R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-(2,6-diethyl-4-methylanilino)-2-oxoethyl]-2-[4-(3-methoxypropyl)phenyl]pyrrolidine-3-carboxylic acid;(2R,4S)-1-[2-(2,6-diethyl-4-fluoroanilino)-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-[4-(3-methoxypropyl)phenyl]pyrrolidine-3-carboxylic acid;(2R,4S)-1-[2-(2,6-diethyl-4-methylanilino)-2-oxoethyl]-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[2-(2-methoxyethoxy)phenyl]pyrrolidine-3-carboxylic acid is CCc1cc(C)cc(CC)c1NC(=O)CN1C[C@H](c2ccc3c(c2)OCCO3)C(C(=O)O)[C@@H]1c1ccccc1OCCOC.CCc1cc(C)cc(CC)c1NC(=O)CN1C[C@H](c2ccc3c(c2)OCO3)C(C(=O)O)[C@@H]1c1ccc(CCCOC)cc1.CCc1cc(F)cc(CC)c1NC(=O)CN1C[C@H](c2cc(OC)c3c(c2)OCO3)C(C(=O)O)[C@@H]1c1ccc(CCCOC)cc1.CCc1cc(F)cc(CC)c1NC(=O)CN1C[C@H](c2ccc3c(c2)OCO3)C(C(=O)O)[C@@H]1c1ccc(CCCOC)cc1.

What is the InChIKey of (2R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-(2,6-diethyl-4-fluoroanilino)-2-oxoethyl]-2-[4-(3-methoxypropyl)phenyl]pyrrolidine-3-carboxylic acid;(2R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-(2,6-diethyl-4-methylanilino)-2-oxoethyl]-2-[4-(3-methoxypropyl)phenyl]pyrrolidine-3-carboxylic acid;(2R,4S)-1-[2-(2,6-diethyl-4-fluoroanilino)-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-[4-(3-methoxypropyl)phenyl]pyrrolidine-3-carboxylic acid;(2R,4S)-1-[2-(2,6-diethyl-4-methylanilino)-2-oxoethyl]-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[2-(2-methoxyethoxy)phenyl]pyrrolidine-3-carboxylic acid?

The InChIKey is WPCDXJLJSVSJQN-CNVWZYBYSA-N. The full InChI is InChI=1S/C35H41FN2O7.C35H42N2O7.C35H42N2O6.C34H39FN2O6/c1-5-22-14-26(36)15-23(6-2)32(22)37-30(39)19-38-18-27(25-16-28(43-4)34-29(17-25)44-20-45-34)31(35(40)41)33(38)24-11-9-21(10-12-24)8-7-13-42-3;1-5-23-17-22(3)18-24(6-2)33(23)36-31(38)21-37-20-27(25-11-12-29-30(19-25)44-16-15-43-29)32(35(39)40)34(37)26-9-7-8-10-28(26)42-14-13-41-4;1-5-24-16-22(3)17-25(6-2)33(24)36-31(38)20-37-19-28(27-13-14-29-30(18-27)43-21-42-29)32(35(39)40)34(37)26-11-9-23(10-12-26)8-7-15-41-4;1-4-22-15-26(35)16-23(5-2)32(22)36-30(38)19-37-18-27(25-12-13-28-29(17-25)43-20-42-28)31(34(39)40)33(37)24-10-8-21(9-11-24)7-6-14-41-3/h9-12,14-17,27,31,33H,5-8,13,18-20H2,1-4H3,(H,37,39)(H,40,41);7-12,17-19,27,32,34H,5-6,13-16,20-21H2,1-4H3,(H,36,38)(H,39,40);9-14,16-18,28,32,34H,5-8,15,19-21H2,1-4H3,(H,36,38)(H,39,40);8-13,15-17,27,31,33H,4-7,14,18-20H2,1-3H3,(H,36,38)(H,39,40)/t27-,31?,33+;27-,32?,34+;28-,32?,34+;27-,31?,33+/m1111/s1.

What are the key properties of (2R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-(2,6-diethyl-4-fluoroanilino)-2-oxoethyl]-2-[4-(3-methoxypropyl)phenyl]pyrrolidine-3-carboxylic acid;(2R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-(2,6-diethyl-4-methylanilino)-2-oxoethyl]-2-[4-(3-methoxypropyl)phenyl]pyrrolidine-3-carboxylic acid;(2R,4S)-1-[2-(2,6-diethyl-4-fluoroanilino)-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-[4-(3-methoxypropyl)phenyl]pyrrolidine-3-carboxylic acid;(2R,4S)-1-[2-(2,6-diethyl-4-methylanilino)-2-oxoethyl]-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[2-(2-methoxyethoxy)phenyl]pyrrolidine-3-carboxylic acid?

(2R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-(2,6-diethyl-4-fluoroanilino)-2-oxoethyl]-2-[4-(3-methoxypropyl)phenyl]pyrrolidine-3-carboxylic acid;(2R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-(2,6-diethyl-4-methylanilino)-2-oxoethyl]-2-[4-(3-methoxypropyl)phenyl]pyrrolidine-3-carboxylic acid;(2R,4S)-1-[2-(2,6-diethyl-4-fluoroanilino)-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-[4-(3-methoxypropyl)phenyl]pyrrolidine-3-carboxylic acid;(2R,4S)-1-[2-(2,6-diethyl-4-methylanilino)-2-oxoethyl]-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[2-(2-methoxyethoxy)phenyl]pyrrolidine-3-carboxylic acid has a molecular weight of 2400.87 g/mol, XLogP of 22.79, 49 rotatable bonds, 8 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-(2,6-diethyl-4-fluoroanilino)-2-oxoethyl]-2-[4-(3-methoxypropyl)phenyl]pyrrolidine-3-carboxylic acid;(2R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-(2,6-diethyl-4-methylanilino)-2-oxoethyl]-2-[4-(3-methoxypropyl)phenyl]pyrrolidine-3-carboxylic acid;(2R,4S)-1-[2-(2,6-diethyl-4-fluoroanilino)-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-[4-(3-methoxypropyl)phenyl]pyrrolidine-3-carboxylic acid;(2R,4S)-1-[2-(2,6-diethyl-4-methylanilino)-2-oxoethyl]-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[2-(2-methoxyethoxy)phenyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 54442454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).