2-[[7-[(3S)-1-[(1R,2S)-2-[2-(3,4-dimethoxyphenyl)ethoxy]cyclohexyl]pyrrolidin-3-yl]oxy-7-oxoheptanoyl]-methylamino]ethanesulfonic acid

C30H48N2O9S — CID 87352772

About 2-[[7-[(3S)-1-[(1R,2S)-2-[2-(3,4-dimethoxyphenyl)ethoxy]cyclohexyl]pyrrolidin-3-yl]oxy-7-oxoheptanoyl]-methylamino]ethanesulfonic acid

2-[[7-[(3S)-1-[(1R,2S)-2-[2-(3,4-dimethoxyphenyl)ethoxy]cyclohexyl]pyrrolidin-3-yl]oxy-7-oxoheptanoyl]-methylamino]ethanesulfonic acid (PubChem CID 87352772) has the molecular formula C30H48N2O9S and a molecular weight of 612.79 g/mol. Its IUPAC name is 2-[[7-[(3S)-1-[(1R,2S)-2-[2-(3,4-dimethoxyphenyl)ethoxy]cyclohexyl]pyrrolidin-3-yl]oxy-7-oxoheptanoyl]-methylamino]ethanesulfonic acid.

Molecular Properties

• Compound Name: 2-[[7-[(3S)-1-[(1R,2S)-2-[2-(3,4-dimethoxyphenyl)ethoxy]cyclohexyl]pyrrolidin-3-yl]oxy-7-oxoheptanoyl]-methylamino]ethanesulfonic acid
• PubChem CID: 87352772
• Molecular Formula: C30H48N2O9S
• Molecular Weight: 612.79 g/mol
• Exact Mass: 612.31
• IUPAC Name: 2-[[7-[(3S)-1-[(1R,2S)-2-[2-(3,4-dimethoxyphenyl)ethoxy]cyclohexyl]pyrrolidin-3-yl]oxy-7-oxoheptanoyl]-methylamino]ethanesulfonic acid
• SMILES: COc1ccc(CCO[C@H]2CCCC[C@H]2N2CC[C@H](OC(=O)CCCCCC(=O)N(C)CCS(=O)(=O)O)C2)cc1OC
• InChI: InChI=1S/C30H48N2O9S/c1-31(18-20-42(35,36)37)29(33)11-5-4-6-12-30(34)41-24-15-17-32(22-24)25-9-7-8-10-26(25)40-19-16-23-13-14-27(38-2)28(21-23)39-3/h13-14,21,24-26H,4-12,15-20,22H2,1-3H3,(H,35,36,37)/t24-,25+,26-/m0/s1
• InChIKey: NBBAKFLUMBSDEU-NXCFDTQHSA-N
• XLogP: 3.49
• TPSA: 131.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 17
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	612.79
LogP ≤ 5	3.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[7-[(3S)-1-[(1R,2S)-2-[2-(3,4-dimethoxyphenyl)ethoxy]cyclohexyl]pyrrolidin-3-yl]oxy-7-oxoheptanoyl]-methylamino]ethanesulfonic acid?

The IUPAC name of 2-[[7-[(3S)-1-[(1R,2S)-2-[2-(3,4-dimethoxyphenyl)ethoxy]cyclohexyl]pyrrolidin-3-yl]oxy-7-oxoheptanoyl]-methylamino]ethanesulfonic acid (CID 87352772) is 2-[[7-[(3S)-1-[(1R,2S)-2-[2-(3,4-dimethoxyphenyl)ethoxy]cyclohexyl]pyrrolidin-3-yl]oxy-7-oxoheptanoyl]-methylamino]ethanesulfonic acid.

What is the SMILES notation for 2-[[7-[(3S)-1-[(1R,2S)-2-[2-(3,4-dimethoxyphenyl)ethoxy]cyclohexyl]pyrrolidin-3-yl]oxy-7-oxoheptanoyl]-methylamino]ethanesulfonic acid?

The canonical SMILES for 2-[[7-[(3S)-1-[(1R,2S)-2-[2-(3,4-dimethoxyphenyl)ethoxy]cyclohexyl]pyrrolidin-3-yl]oxy-7-oxoheptanoyl]-methylamino]ethanesulfonic acid is COc1ccc(CCO[C@H]2CCCC[C@H]2N2CC[C@H](OC(=O)CCCCCC(=O)N(C)CCS(=O)(=O)O)C2)cc1OC.

What is the InChIKey of 2-[[7-[(3S)-1-[(1R,2S)-2-[2-(3,4-dimethoxyphenyl)ethoxy]cyclohexyl]pyrrolidin-3-yl]oxy-7-oxoheptanoyl]-methylamino]ethanesulfonic acid?

The InChIKey is NBBAKFLUMBSDEU-NXCFDTQHSA-N. The full InChI is InChI=1S/C30H48N2O9S/c1-31(18-20-42(35,36)37)29(33)11-5-4-6-12-30(34)41-24-15-17-32(22-24)25-9-7-8-10-26(25)40-19-16-23-13-14-27(38-2)28(21-23)39-3/h13-14,21,24-26H,4-12,15-20,22H2,1-3H3,(H,35,36,37)/t24-,25+,26-/m0/s1.

What are the key properties of 2-[[7-[(3S)-1-[(1R,2S)-2-[2-(3,4-dimethoxyphenyl)ethoxy]cyclohexyl]pyrrolidin-3-yl]oxy-7-oxoheptanoyl]-methylamino]ethanesulfonic acid?

2-[[7-[(3S)-1-[(1R,2S)-2-[2-(3,4-dimethoxyphenyl)ethoxy]cyclohexyl]pyrrolidin-3-yl]oxy-7-oxoheptanoyl]-methylamino]ethanesulfonic acid has a molecular weight of 612.79 g/mol, XLogP of 3.49, 17 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[7-[(3S)-1-[(1R,2S)-2-[2-(3,4-dimethoxyphenyl)ethoxy]cyclohexyl]pyrrolidin-3-yl]oxy-7-oxoheptanoyl]-methylamino]ethanesulfonic acid is sourced from PubChem (CID 87352772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).