[(1S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 1-[4-ethylsulfonyl-2-[[2-hydroxy-3-(4-hydroxyphenyl)propanoyl]amino]butanoyl]pyrrolidine-2-carboximidate

C30H45N3O7S — CID 166812941

About [(1S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 1-[4-ethylsulfonyl-2-[[2-hydroxy-3-(4-hydroxyphenyl)propanoyl]amino]butanoyl]pyrrolidine-2-carboximidate

[(1S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 1-[4-ethylsulfonyl-2-[[2-hydroxy-3-(4-hydroxyphenyl)propanoyl]amino]butanoyl]pyrrolidine-2-carboximidate (PubChem CID 166812941) has the molecular formula C30H45N3O7S and a molecular weight of 591.77 g/mol. Its IUPAC name is [(1S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 1-[4-ethylsulfonyl-2-[[2-hydroxy-3-(4-hydroxyphenyl)propanoyl]amino]butanoyl]pyrrolidine-2-carboximidate.

Molecular Properties

• Compound Name: [(1S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 1-[4-ethylsulfonyl-2-[[2-hydroxy-3-(4-hydroxyphenyl)propanoyl]amino]butanoyl]pyrrolidine-2-carboximidate
• PubChem CID: 166812941
• Molecular Formula: C30H45N3O7S
• Molecular Weight: 591.77 g/mol
• Exact Mass: 591.30
• IUPAC Name: [(1S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 1-[4-ethylsulfonyl-2-[[2-hydroxy-3-(4-hydroxyphenyl)propanoyl]amino]butanoyl]pyrrolidine-2-carboximidate
• SMILES: [H]/N=C(/OC1CC2CC[C@@]1(C)C2(C)C)C1CCCN1C(=O)C(CCS(=O)(=O)CC)NC(=O)C(O)Cc1ccc(O)cc1
• InChI: InChI=1S/C30H45N3O7S/c1-5-41(38,39)16-13-22(32-27(36)24(35)17-19-8-10-21(34)11-9-19)28(37)33-15-6-7-23(33)26(31)40-25-18-20-12-14-30(25,4)29(20,2)3/h8-11,20,22-25,31,34-35H,5-7,12-18H2,1-4H3,(H,32,36)/b31-26+/t20?,22?,23?,24?,25?,30-/m1/s1
• InChIKey: VRJGUYFOAMPSBE-QYKLDFOSSA-N
• XLogP: 2.80
• TPSA: 157.09 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	591.77
LogP ≤ 5	2.80
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 1-[4-ethylsulfonyl-2-[[2-hydroxy-3-(4-hydroxyphenyl)propanoyl]amino]butanoyl]pyrrolidine-2-carboximidate?

The IUPAC name of [(1S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 1-[4-ethylsulfonyl-2-[[2-hydroxy-3-(4-hydroxyphenyl)propanoyl]amino]butanoyl]pyrrolidine-2-carboximidate (CID 166812941) is [(1S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 1-[4-ethylsulfonyl-2-[[2-hydroxy-3-(4-hydroxyphenyl)propanoyl]amino]butanoyl]pyrrolidine-2-carboximidate.

What is the SMILES notation for [(1S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 1-[4-ethylsulfonyl-2-[[2-hydroxy-3-(4-hydroxyphenyl)propanoyl]amino]butanoyl]pyrrolidine-2-carboximidate?

The canonical SMILES for [(1S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 1-[4-ethylsulfonyl-2-[[2-hydroxy-3-(4-hydroxyphenyl)propanoyl]amino]butanoyl]pyrrolidine-2-carboximidate is [H]/N=C(/OC1CC2CC[C@@]1(C)C2(C)C)C1CCCN1C(=O)C(CCS(=O)(=O)CC)NC(=O)C(O)Cc1ccc(O)cc1.

What is the InChIKey of [(1S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 1-[4-ethylsulfonyl-2-[[2-hydroxy-3-(4-hydroxyphenyl)propanoyl]amino]butanoyl]pyrrolidine-2-carboximidate?

The InChIKey is VRJGUYFOAMPSBE-QYKLDFOSSA-N. The full InChI is InChI=1S/C30H45N3O7S/c1-5-41(38,39)16-13-22(32-27(36)24(35)17-19-8-10-21(34)11-9-19)28(37)33-15-6-7-23(33)26(31)40-25-18-20-12-14-30(25,4)29(20,2)3/h8-11,20,22-25,31,34-35H,5-7,12-18H2,1-4H3,(H,32,36)/b31-26+/t20?,22?,23?,24?,25?,30-/m1/s1.

What are the key properties of [(1S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 1-[4-ethylsulfonyl-2-[[2-hydroxy-3-(4-hydroxyphenyl)propanoyl]amino]butanoyl]pyrrolidine-2-carboximidate?

[(1S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 1-[4-ethylsulfonyl-2-[[2-hydroxy-3-(4-hydroxyphenyl)propanoyl]amino]butanoyl]pyrrolidine-2-carboximidate has a molecular weight of 591.77 g/mol, XLogP of 2.80, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 1-[4-ethylsulfonyl-2-[[2-hydroxy-3-(4-hydroxyphenyl)propanoyl]amino]butanoyl]pyrrolidine-2-carboximidate is sourced from PubChem (CID 166812941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).