ethane;ethyl 1-[(2S)-2-[[5-bromo-5-(5-methyl-1-oxo-2H-isoquinolin-7-yl)pentoxy]carbonylamino]-3-methylbutanoyl]pyrrolidine-2-carboxylate

C32H50BrN3O6 — CID 143403942

About ethane;ethyl 1-[(2S)-2-[[5-bromo-5-(5-methyl-1-oxo-2H-isoquinolin-7-yl)pentoxy]carbonylamino]-3-methylbutanoyl]pyrrolidine-2-carboxylate

ethane;ethyl 1-[(2S)-2-[[5-bromo-5-(5-methyl-1-oxo-2H-isoquinolin-7-yl)pentoxy]carbonylamino]-3-methylbutanoyl]pyrrolidine-2-carboxylate (PubChem CID 143403942) has the molecular formula C32H50BrN3O6 and a molecular weight of 652.67 g/mol. Its IUPAC name is ethane;ethyl 1-[(2S)-2-[[5-bromo-5-(5-methyl-1-oxo-2H-isoquinolin-7-yl)pentoxy]carbonylamino]-3-methylbutanoyl]pyrrolidine-2-carboxylate.

Molecular Properties

• Compound Name: ethane;ethyl 1-[(2S)-2-[[5-bromo-5-(5-methyl-1-oxo-2H-isoquinolin-7-yl)pentoxy]carbonylamino]-3-methylbutanoyl]pyrrolidine-2-carboxylate
• PubChem CID: 143403942
• Molecular Formula: C32H50BrN3O6
• Molecular Weight: 652.67 g/mol
• Exact Mass: 651.29
• IUPAC Name: ethane;ethyl 1-[(2S)-2-[[5-bromo-5-(5-methyl-1-oxo-2H-isoquinolin-7-yl)pentoxy]carbonylamino]-3-methylbutanoyl]pyrrolidine-2-carboxylate
• SMILES: CC.CC.CCOC(=O)C1CCCN1C(=O)[C@@H](NC(=O)OCCCCC(Br)c1cc(C)c2cc[nH]c(=O)c2c1)C(C)C
• InChI: InChI=1S/C28H38BrN3O6.2C2H6/c1-5-37-27(35)23-10-8-13-32(23)26(34)24(17(2)3)31-28(36)38-14-7-6-9-22(29)19-15-18(4)20-11-12-30-25(33)21(20)16-19;2*1-2/h11-12,15-17,22-24H,5-10,13-14H2,1-4H3,(H,30,33)(H,31,36);2*1-2H3/t22?,23?,24-;;/m0../s1
• InChIKey: WOCUSTPBLZUAED-UOLJINHCSA-N
• XLogP: 6.80
• TPSA: 117.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	652.67
LogP ≤ 5	6.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethane;ethyl 1-[(2S)-2-[[5-bromo-5-(5-methyl-1-oxo-2H-isoquinolin-7-yl)pentoxy]carbonylamino]-3-methylbutanoyl]pyrrolidine-2-carboxylate?

The IUPAC name of ethane;ethyl 1-[(2S)-2-[[5-bromo-5-(5-methyl-1-oxo-2H-isoquinolin-7-yl)pentoxy]carbonylamino]-3-methylbutanoyl]pyrrolidine-2-carboxylate (CID 143403942) is ethane;ethyl 1-[(2S)-2-[[5-bromo-5-(5-methyl-1-oxo-2H-isoquinolin-7-yl)pentoxy]carbonylamino]-3-methylbutanoyl]pyrrolidine-2-carboxylate.

What is the SMILES notation for ethane;ethyl 1-[(2S)-2-[[5-bromo-5-(5-methyl-1-oxo-2H-isoquinolin-7-yl)pentoxy]carbonylamino]-3-methylbutanoyl]pyrrolidine-2-carboxylate?

The canonical SMILES for ethane;ethyl 1-[(2S)-2-[[5-bromo-5-(5-methyl-1-oxo-2H-isoquinolin-7-yl)pentoxy]carbonylamino]-3-methylbutanoyl]pyrrolidine-2-carboxylate is CC.CC.CCOC(=O)C1CCCN1C(=O)[C@@H](NC(=O)OCCCCC(Br)c1cc(C)c2cc[nH]c(=O)c2c1)C(C)C.

What is the InChIKey of ethane;ethyl 1-[(2S)-2-[[5-bromo-5-(5-methyl-1-oxo-2H-isoquinolin-7-yl)pentoxy]carbonylamino]-3-methylbutanoyl]pyrrolidine-2-carboxylate?

The InChIKey is WOCUSTPBLZUAED-UOLJINHCSA-N. The full InChI is InChI=1S/C28H38BrN3O6.2C2H6/c1-5-37-27(35)23-10-8-13-32(23)26(34)24(17(2)3)31-28(36)38-14-7-6-9-22(29)19-15-18(4)20-11-12-30-25(33)21(20)16-19;2*1-2/h11-12,15-17,22-24H,5-10,13-14H2,1-4H3,(H,30,33)(H,31,36);2*1-2H3/t22?,23?,24-;;/m0../s1.

What are the key properties of ethane;ethyl 1-[(2S)-2-[[5-bromo-5-(5-methyl-1-oxo-2H-isoquinolin-7-yl)pentoxy]carbonylamino]-3-methylbutanoyl]pyrrolidine-2-carboxylate?

ethane;ethyl 1-[(2S)-2-[[5-bromo-5-(5-methyl-1-oxo-2H-isoquinolin-7-yl)pentoxy]carbonylamino]-3-methylbutanoyl]pyrrolidine-2-carboxylate has a molecular weight of 652.67 g/mol, XLogP of 6.80, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;ethyl 1-[(2S)-2-[[5-bromo-5-(5-methyl-1-oxo-2H-isoquinolin-7-yl)pentoxy]carbonylamino]-3-methylbutanoyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 143403942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).