3,5-dioxatricyclo[5.2.1.04,8]decan-10-yl (3R,4S)-5-[(4-aminophenyl)sulfonyl-[(1-methylazetidin-3-yl)methyl]amino]-3-benzyl-4-hydroxypentanoate

C31H41N3O7S — CID 159882799

About 3,5-dioxatricyclo[5.2.1.04,8]decan-10-yl (3R,4S)-5-[(4-aminophenyl)sulfonyl-[(1-methylazetidin-3-yl)methyl]amino]-3-benzyl-4-hydroxypentanoate

3,5-dioxatricyclo[5.2.1.04,8]decan-10-yl (3R,4S)-5-[(4-aminophenyl)sulfonyl-[(1-methylazetidin-3-yl)methyl]amino]-3-benzyl-4-hydroxypentanoate (PubChem CID 159882799) has the molecular formula C31H41N3O7S and a molecular weight of 599.75 g/mol. Its IUPAC name is 3,5-dioxatricyclo[5.2.1.04,8]decan-10-yl (3R,4S)-5-[(4-aminophenyl)sulfonyl-[(1-methylazetidin-3-yl)methyl]amino]-3-benzyl-4-hydroxypentanoate.

Molecular Properties

• Compound Name: 3,5-dioxatricyclo[5.2.1.04,8]decan-10-yl (3R,4S)-5-[(4-aminophenyl)sulfonyl-[(1-methylazetidin-3-yl)methyl]amino]-3-benzyl-4-hydroxypentanoate
• PubChem CID: 159882799
• Molecular Formula: C31H41N3O7S
• Molecular Weight: 599.75 g/mol
• Exact Mass: 599.27
• IUPAC Name: 3,5-dioxatricyclo[5.2.1.04,8]decan-10-yl (3R,4S)-5-[(4-aminophenyl)sulfonyl-[(1-methylazetidin-3-yl)methyl]amino]-3-benzyl-4-hydroxypentanoate
• SMILES: CN1CC(CN(C[C@@H](O)[C@@H](CC(=O)OC2C3COC4OCC2C4C3)Cc2ccccc2)S(=O)(=O)c2ccc(N)cc2)C1
• InChI: InChI=1S/C31H41N3O7S/c1-33-14-21(15-33)16-34(42(37,38)25-9-7-24(32)8-10-25)17-28(35)22(11-20-5-3-2-4-6-20)13-29(36)41-30-23-12-26-27(30)19-40-31(26)39-18-23/h2-10,21-23,26-28,30-31,35H,11-19,32H2,1H3/t22-,23?,26?,27?,28-,30?,31?/m1/s1
• InChIKey: UZPUDWXBVZVFHP-GKZIKGCESA-N
• XLogP: 1.98
• TPSA: 131.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	599.75
LogP ≤ 5	1.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3,5-dioxatricyclo[5.2.1.04,8]decan-10-yl (3R,4S)-5-[(4-aminophenyl)sulfonyl-[(1-methylazetidin-3-yl)methyl]amino]-3-benzyl-4-hydroxypentanoate?

The IUPAC name of 3,5-dioxatricyclo[5.2.1.04,8]decan-10-yl (3R,4S)-5-[(4-aminophenyl)sulfonyl-[(1-methylazetidin-3-yl)methyl]amino]-3-benzyl-4-hydroxypentanoate (CID 159882799) is 3,5-dioxatricyclo[5.2.1.04,8]decan-10-yl (3R,4S)-5-[(4-aminophenyl)sulfonyl-[(1-methylazetidin-3-yl)methyl]amino]-3-benzyl-4-hydroxypentanoate.

What is the SMILES notation for 3,5-dioxatricyclo[5.2.1.04,8]decan-10-yl (3R,4S)-5-[(4-aminophenyl)sulfonyl-[(1-methylazetidin-3-yl)methyl]amino]-3-benzyl-4-hydroxypentanoate?

The canonical SMILES for 3,5-dioxatricyclo[5.2.1.04,8]decan-10-yl (3R,4S)-5-[(4-aminophenyl)sulfonyl-[(1-methylazetidin-3-yl)methyl]amino]-3-benzyl-4-hydroxypentanoate is CN1CC(CN(C[C@@H](O)[C@@H](CC(=O)OC2C3COC4OCC2C4C3)Cc2ccccc2)S(=O)(=O)c2ccc(N)cc2)C1.

What is the InChIKey of 3,5-dioxatricyclo[5.2.1.04,8]decan-10-yl (3R,4S)-5-[(4-aminophenyl)sulfonyl-[(1-methylazetidin-3-yl)methyl]amino]-3-benzyl-4-hydroxypentanoate?

The InChIKey is UZPUDWXBVZVFHP-GKZIKGCESA-N. The full InChI is InChI=1S/C31H41N3O7S/c1-33-14-21(15-33)16-34(42(37,38)25-9-7-24(32)8-10-25)17-28(35)22(11-20-5-3-2-4-6-20)13-29(36)41-30-23-12-26-27(30)19-40-31(26)39-18-23/h2-10,21-23,26-28,30-31,35H,11-19,32H2,1H3/t22-,23?,26?,27?,28-,30?,31?/m1/s1.

What are the key properties of 3,5-dioxatricyclo[5.2.1.04,8]decan-10-yl (3R,4S)-5-[(4-aminophenyl)sulfonyl-[(1-methylazetidin-3-yl)methyl]amino]-3-benzyl-4-hydroxypentanoate?

3,5-dioxatricyclo[5.2.1.04,8]decan-10-yl (3R,4S)-5-[(4-aminophenyl)sulfonyl-[(1-methylazetidin-3-yl)methyl]amino]-3-benzyl-4-hydroxypentanoate has a molecular weight of 599.75 g/mol, XLogP of 1.98, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3,5-dioxatricyclo[5.2.1.04,8]decan-10-yl (3R,4S)-5-[(4-aminophenyl)sulfonyl-[(1-methylazetidin-3-yl)methyl]amino]-3-benzyl-4-hydroxypentanoate is sourced from PubChem (CID 159882799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).