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

C27H42N2O7 — CID 54501539

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

(2S,4S)-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-(2-methylpentyl)-1-[2-oxo-2-[propoxy(propyl)amino]ethyl]pyrrolidine-3-carboxylic acid (PubChem CID 54501539) has the molecular formula C27H42N2O7 and a molecular weight of 506.64 g/mol. Its IUPAC name is (2S,4S)-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-(2-methylpentyl)-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-methylpentyl)-1-[2-oxo-2-[propoxy(propyl)amino]ethyl]pyrrolidine-3-carboxylic acid
• PubChem CID: 54501539
• Molecular Formula: C27H42N2O7
• Molecular Weight: 506.64 g/mol
• Exact Mass: 506.30
• IUPAC Name: (2S,4S)-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-(2-methylpentyl)-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]1CC(C)CCC
• InChI: InChI=1S/C27H42N2O7/c1-6-9-18(4)12-21-25(27(31)32)20(19-13-22(33-5)26-23(14-19)34-17-35-26)15-28(21)16-24(30)29(10-7-2)36-11-8-3/h13-14,18,20-21,25H,6-12,15-17H2,1-5H3,(H,31,32)/t18?,20-,21+,25?/m1/s1
• InChIKey: YCTRYOGBWKOIAE-AQDYNUDPSA-N
• XLogP: 4.30
• TPSA: 97.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.64
LogP ≤ 5	4.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-methylpentyl)-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-methylpentyl)-1-[2-oxo-2-[propoxy(propyl)amino]ethyl]pyrrolidine-3-carboxylic acid (CID 54501539) is (2S,4S)-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-(2-methylpentyl)-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-methylpentyl)-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-methylpentyl)-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]1CC(C)CCC.

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

The InChIKey is YCTRYOGBWKOIAE-AQDYNUDPSA-N. The full InChI is InChI=1S/C27H42N2O7/c1-6-9-18(4)12-21-25(27(31)32)20(19-13-22(33-5)26-23(14-19)34-17-35-26)15-28(21)16-24(30)29(10-7-2)36-11-8-3/h13-14,18,20-21,25H,6-12,15-17H2,1-5H3,(H,31,32)/t18?,20-,21+,25?/m1/s1.

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

(2S,4S)-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-(2-methylpentyl)-1-[2-oxo-2-[propoxy(propyl)amino]ethyl]pyrrolidine-3-carboxylic acid has a molecular weight of 506.64 g/mol, XLogP of 4.30, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4S)-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-(2-methylpentyl)-1-[2-oxo-2-[propoxy(propyl)amino]ethyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 54501539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).