2-(5,6,6-trimethyl-2-bicyclo[3.1.0]hexanyl)ethyl 1-[2-[[3-(3,4-dihydroxyphenyl)-2-nitrosopropanoyl]amino]-3-(5-hydroxy-1H-indol-3-yl)propanoyl]pyrrolidine-2-carboxylate

C36H44N4O8 — CID 131968683

About 2-(5,6,6-trimethyl-2-bicyclo[3.1.0]hexanyl)ethyl 1-[2-[[3-(3,4-dihydroxyphenyl)-2-nitrosopropanoyl]amino]-3-(5-hydroxy-1H-indol-3-yl)propanoyl]pyrrolidine-2-carboxylate

2-(5,6,6-trimethyl-2-bicyclo[3.1.0]hexanyl)ethyl 1-[2-[[3-(3,4-dihydroxyphenyl)-2-nitrosopropanoyl]amino]-3-(5-hydroxy-1H-indol-3-yl)propanoyl]pyrrolidine-2-carboxylate (PubChem CID 131968683) has the molecular formula C36H44N4O8 and a molecular weight of 660.77 g/mol. Its IUPAC name is 2-(5,6,6-trimethyl-2-bicyclo[3.1.0]hexanyl)ethyl 1-[2-[[3-(3,4-dihydroxyphenyl)-2-nitrosopropanoyl]amino]-3-(5-hydroxy-1H-indol-3-yl)propanoyl]pyrrolidine-2-carboxylate.

Molecular Properties

• Compound Name: 2-(5,6,6-trimethyl-2-bicyclo[3.1.0]hexanyl)ethyl 1-[2-[[3-(3,4-dihydroxyphenyl)-2-nitrosopropanoyl]amino]-3-(5-hydroxy-1H-indol-3-yl)propanoyl]pyrrolidine-2-carboxylate
• PubChem CID: 131968683
• Molecular Formula: C36H44N4O8
• Molecular Weight: 660.77 g/mol
• Exact Mass: 660.32
• IUPAC Name: 2-(5,6,6-trimethyl-2-bicyclo[3.1.0]hexanyl)ethyl 1-[2-[[3-(3,4-dihydroxyphenyl)-2-nitrosopropanoyl]amino]-3-(5-hydroxy-1H-indol-3-yl)propanoyl]pyrrolidine-2-carboxylate
• SMILES: CC1(C)C2C(CCOC(=O)C3CCCN3C(=O)C(Cc3c[nH]c4ccc(O)cc34)NC(=O)C(Cc3ccc(O)c(O)c3)N=O)CCC21C
• InChI: InChI=1S/C36H44N4O8/c1-35(2)31-21(10-12-36(31,35)3)11-14-48-34(46)28-5-4-13-40(28)33(45)27(17-22-19-37-25-8-7-23(41)18-24(22)25)38-32(44)26(39-47)15-20-6-9-29(42)30(43)16-20/h6-9,16,18-19,21,26-28,31,37,41-43H,4-5,10-15,17H2,1-3H3,(H,38,44)
• InChIKey: ZNBIWANRLVYQPS-UHFFFAOYSA-N
• XLogP: 4.69
• TPSA: 181.62 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	660.77
LogP ≤ 5	4.69
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(5,6,6-trimethyl-2-bicyclo[3.1.0]hexanyl)ethyl 1-[2-[[3-(3,4-dihydroxyphenyl)-2-nitrosopropanoyl]amino]-3-(5-hydroxy-1H-indol-3-yl)propanoyl]pyrrolidine-2-carboxylate?

The IUPAC name of 2-(5,6,6-trimethyl-2-bicyclo[3.1.0]hexanyl)ethyl 1-[2-[[3-(3,4-dihydroxyphenyl)-2-nitrosopropanoyl]amino]-3-(5-hydroxy-1H-indol-3-yl)propanoyl]pyrrolidine-2-carboxylate (CID 131968683) is 2-(5,6,6-trimethyl-2-bicyclo[3.1.0]hexanyl)ethyl 1-[2-[[3-(3,4-dihydroxyphenyl)-2-nitrosopropanoyl]amino]-3-(5-hydroxy-1H-indol-3-yl)propanoyl]pyrrolidine-2-carboxylate.

What is the SMILES notation for 2-(5,6,6-trimethyl-2-bicyclo[3.1.0]hexanyl)ethyl 1-[2-[[3-(3,4-dihydroxyphenyl)-2-nitrosopropanoyl]amino]-3-(5-hydroxy-1H-indol-3-yl)propanoyl]pyrrolidine-2-carboxylate?

The canonical SMILES for 2-(5,6,6-trimethyl-2-bicyclo[3.1.0]hexanyl)ethyl 1-[2-[[3-(3,4-dihydroxyphenyl)-2-nitrosopropanoyl]amino]-3-(5-hydroxy-1H-indol-3-yl)propanoyl]pyrrolidine-2-carboxylate is CC1(C)C2C(CCOC(=O)C3CCCN3C(=O)C(Cc3c[nH]c4ccc(O)cc34)NC(=O)C(Cc3ccc(O)c(O)c3)N=O)CCC21C.

What is the InChIKey of 2-(5,6,6-trimethyl-2-bicyclo[3.1.0]hexanyl)ethyl 1-[2-[[3-(3,4-dihydroxyphenyl)-2-nitrosopropanoyl]amino]-3-(5-hydroxy-1H-indol-3-yl)propanoyl]pyrrolidine-2-carboxylate?

The InChIKey is ZNBIWANRLVYQPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H44N4O8/c1-35(2)31-21(10-12-36(31,35)3)11-14-48-34(46)28-5-4-13-40(28)33(45)27(17-22-19-37-25-8-7-23(41)18-24(22)25)38-32(44)26(39-47)15-20-6-9-29(42)30(43)16-20/h6-9,16,18-19,21,26-28,31,37,41-43H,4-5,10-15,17H2,1-3H3,(H,38,44).

What are the key properties of 2-(5,6,6-trimethyl-2-bicyclo[3.1.0]hexanyl)ethyl 1-[2-[[3-(3,4-dihydroxyphenyl)-2-nitrosopropanoyl]amino]-3-(5-hydroxy-1H-indol-3-yl)propanoyl]pyrrolidine-2-carboxylate?

2-(5,6,6-trimethyl-2-bicyclo[3.1.0]hexanyl)ethyl 1-[2-[[3-(3,4-dihydroxyphenyl)-2-nitrosopropanoyl]amino]-3-(5-hydroxy-1H-indol-3-yl)propanoyl]pyrrolidine-2-carboxylate has a molecular weight of 660.77 g/mol, XLogP of 4.69, 12 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(5,6,6-trimethyl-2-bicyclo[3.1.0]hexanyl)ethyl 1-[2-[[3-(3,4-dihydroxyphenyl)-2-nitrosopropanoyl]amino]-3-(5-hydroxy-1H-indol-3-yl)propanoyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 131968683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).