2,4-dioxatricyclo[4.3.1.03,8]decan-10-yl N-[4-[(4-aminophenyl)sulfonyl-[(1-propan-2-ylazetidin-3-yl)methyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate

C32H44N4O7S — CID 123622146

About 2,4-dioxatricyclo[4.3.1.03,8]decan-10-yl N-[4-[(4-aminophenyl)sulfonyl-[(1-propan-2-ylazetidin-3-yl)methyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate

2,4-dioxatricyclo[4.3.1.03,8]decan-10-yl N-[4-[(4-aminophenyl)sulfonyl-[(1-propan-2-ylazetidin-3-yl)methyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate (PubChem CID 123622146) has the molecular formula C32H44N4O7S and a molecular weight of 628.79 g/mol. Its IUPAC name is 2,4-dioxatricyclo[4.3.1.03,8]decan-10-yl N-[4-[(4-aminophenyl)sulfonyl-[(1-propan-2-ylazetidin-3-yl)methyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate.

Molecular Properties

• Compound Name: 2,4-dioxatricyclo[4.3.1.03,8]decan-10-yl N-[4-[(4-aminophenyl)sulfonyl-[(1-propan-2-ylazetidin-3-yl)methyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
• PubChem CID: 123622146
• Molecular Formula: C32H44N4O7S
• Molecular Weight: 628.79 g/mol
• Exact Mass: 628.29
• IUPAC Name: 2,4-dioxatricyclo[4.3.1.03,8]decan-10-yl N-[4-[(4-aminophenyl)sulfonyl-[(1-propan-2-ylazetidin-3-yl)methyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
• SMILES: CC(C)N1CC(CN(CC(O)C(Cc2ccccc2)NC(=O)OC2C3COC4OC2CC4C3)S(=O)(=O)c2ccc(N)cc2)C1
• InChI: InChI=1S/C32H44N4O7S/c1-20(2)35-15-22(16-35)17-36(44(39,40)26-10-8-25(33)9-11-26)18-28(37)27(12-21-6-4-3-5-7-21)34-32(38)43-30-24-13-23-14-29(30)42-31(23)41-19-24/h3-11,20,22-24,27-31,37H,12-19,33H2,1-2H3,(H,34,38)
• InChIKey: VMBAJSRADIRRGS-UHFFFAOYSA-N
• XLogP: 2.45
• TPSA: 143.66 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	628.79
LogP ≤ 5	2.45
H-Bond Donors ≤ 5	3
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 2,4-dioxatricyclo[4.3.1.03,8]decan-10-yl N-[4-[(4-aminophenyl)sulfonyl-[(1-propan-2-ylazetidin-3-yl)methyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate?

The IUPAC name of 2,4-dioxatricyclo[4.3.1.03,8]decan-10-yl N-[4-[(4-aminophenyl)sulfonyl-[(1-propan-2-ylazetidin-3-yl)methyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate (CID 123622146) is 2,4-dioxatricyclo[4.3.1.03,8]decan-10-yl N-[4-[(4-aminophenyl)sulfonyl-[(1-propan-2-ylazetidin-3-yl)methyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate.

What is the SMILES notation for 2,4-dioxatricyclo[4.3.1.03,8]decan-10-yl N-[4-[(4-aminophenyl)sulfonyl-[(1-propan-2-ylazetidin-3-yl)methyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate?

The canonical SMILES for 2,4-dioxatricyclo[4.3.1.03,8]decan-10-yl N-[4-[(4-aminophenyl)sulfonyl-[(1-propan-2-ylazetidin-3-yl)methyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate is CC(C)N1CC(CN(CC(O)C(Cc2ccccc2)NC(=O)OC2C3COC4OC2CC4C3)S(=O)(=O)c2ccc(N)cc2)C1.

What is the InChIKey of 2,4-dioxatricyclo[4.3.1.03,8]decan-10-yl N-[4-[(4-aminophenyl)sulfonyl-[(1-propan-2-ylazetidin-3-yl)methyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate?

The InChIKey is VMBAJSRADIRRGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H44N4O7S/c1-20(2)35-15-22(16-35)17-36(44(39,40)26-10-8-25(33)9-11-26)18-28(37)27(12-21-6-4-3-5-7-21)34-32(38)43-30-24-13-23-14-29(30)42-31(23)41-19-24/h3-11,20,22-24,27-31,37H,12-19,33H2,1-2H3,(H,34,38).

What are the key properties of 2,4-dioxatricyclo[4.3.1.03,8]decan-10-yl N-[4-[(4-aminophenyl)sulfonyl-[(1-propan-2-ylazetidin-3-yl)methyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate?

2,4-dioxatricyclo[4.3.1.03,8]decan-10-yl N-[4-[(4-aminophenyl)sulfonyl-[(1-propan-2-ylazetidin-3-yl)methyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate has a molecular weight of 628.79 g/mol, XLogP of 2.45, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2,4-dioxatricyclo[4.3.1.03,8]decan-10-yl N-[4-[(4-aminophenyl)sulfonyl-[(1-propan-2-ylazetidin-3-yl)methyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate is sourced from PubChem (CID 123622146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).