(2S,4S)-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-[2-(1-methylimidazol-2-yl)ethyl]-1-[2-oxo-2-[propoxy(propyl)amino]ethyl]pyrrolidine-3-carboxylic acid

C27H38N4O7 — CID 54030853

About (2S,4S)-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-[2-(1-methylimidazol-2-yl)ethyl]-1-[2-oxo-2-[propoxy(propyl)amino]ethyl]pyrrolidine-3-carboxylic acid

(2S,4S)-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-[2-(1-methylimidazol-2-yl)ethyl]-1-[2-oxo-2-[propoxy(propyl)amino]ethyl]pyrrolidine-3-carboxylic acid (PubChem CID 54030853) has the molecular formula C27H38N4O7 and a molecular weight of 530.62 g/mol. Its IUPAC name is (2S,4S)-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-[2-(1-methylimidazol-2-yl)ethyl]-1-[2-oxo-2-[propoxy(propyl)amino]ethyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

• Compound Name: (2S,4S)-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-[2-(1-methylimidazol-2-yl)ethyl]-1-[2-oxo-2-[propoxy(propyl)amino]ethyl]pyrrolidine-3-carboxylic acid
• PubChem CID: 54030853
• Molecular Formula: C27H38N4O7
• Molecular Weight: 530.62 g/mol
• Exact Mass: 530.27
• IUPAC Name: (2S,4S)-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-[2-(1-methylimidazol-2-yl)ethyl]-1-[2-oxo-2-[propoxy(propyl)amino]ethyl]pyrrolidine-3-carboxylic acid
• SMILES: CCCON(CCC)C(=O)CN1C[C@H](c2cc(OC)c3c(c2)OCO3)C(C(=O)O)[C@@H]1CCc1nccn1C
• InChI: InChI=1S/C27H38N4O7/c1-5-10-31(38-12-6-2)24(32)16-30-15-19(18-13-21(35-4)26-22(14-18)36-17-37-26)25(27(33)34)20(30)7-8-23-28-9-11-29(23)3/h9,11,13-14,19-20,25H,5-8,10,12,15-17H2,1-4H3,(H,33,34)/t19-,20+,25?/m1/s1
• InChIKey: LFMKDBHRMBBSMB-DRNDDYJUSA-N
• XLogP: 2.84
• TPSA: 115.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.62
LogP ≤ 5	2.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-[2-(1-methylimidazol-2-yl)ethyl]-1-[2-oxo-2-[propoxy(propyl)amino]ethyl]pyrrolidine-3-carboxylic acid?

The IUPAC name of (2S,4S)-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-[2-(1-methylimidazol-2-yl)ethyl]-1-[2-oxo-2-[propoxy(propyl)amino]ethyl]pyrrolidine-3-carboxylic acid (CID 54030853) is (2S,4S)-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-[2-(1-methylimidazol-2-yl)ethyl]-1-[2-oxo-2-[propoxy(propyl)amino]ethyl]pyrrolidine-3-carboxylic acid.

What is the SMILES notation for (2S,4S)-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-[2-(1-methylimidazol-2-yl)ethyl]-1-[2-oxo-2-[propoxy(propyl)amino]ethyl]pyrrolidine-3-carboxylic acid?

The canonical SMILES for (2S,4S)-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-[2-(1-methylimidazol-2-yl)ethyl]-1-[2-oxo-2-[propoxy(propyl)amino]ethyl]pyrrolidine-3-carboxylic acid is CCCON(CCC)C(=O)CN1C[C@H](c2cc(OC)c3c(c2)OCO3)C(C(=O)O)[C@@H]1CCc1nccn1C.

What is the InChIKey of (2S,4S)-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-[2-(1-methylimidazol-2-yl)ethyl]-1-[2-oxo-2-[propoxy(propyl)amino]ethyl]pyrrolidine-3-carboxylic acid?

The InChIKey is LFMKDBHRMBBSMB-DRNDDYJUSA-N. The full InChI is InChI=1S/C27H38N4O7/c1-5-10-31(38-12-6-2)24(32)16-30-15-19(18-13-21(35-4)26-22(14-18)36-17-37-26)25(27(33)34)20(30)7-8-23-28-9-11-29(23)3/h9,11,13-14,19-20,25H,5-8,10,12,15-17H2,1-4H3,(H,33,34)/t19-,20+,25?/m1/s1.

What are the key properties of (2S,4S)-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-[2-(1-methylimidazol-2-yl)ethyl]-1-[2-oxo-2-[propoxy(propyl)amino]ethyl]pyrrolidine-3-carboxylic acid?

(2S,4S)-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-[2-(1-methylimidazol-2-yl)ethyl]-1-[2-oxo-2-[propoxy(propyl)amino]ethyl]pyrrolidine-3-carboxylic acid has a molecular weight of 530.62 g/mol, XLogP of 2.84, 13 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4S)-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-[2-(1-methylimidazol-2-yl)ethyl]-1-[2-oxo-2-[propoxy(propyl)amino]ethyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 54030853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).