tert-butyl N-[[(3aS,4R,6R,6aR)-4-(5-bromo-4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methyl]-N-[3-[(2-methylpropan-2-yl)oxycarbonyl-(2-phenylethyl)amino]propyl]carbamate

C36H49BrClN5O6 — CID 167460644

About tert-butyl N-[[(3aS,4R,6R,6aR)-4-(5-bromo-4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methyl]-N-[3-[(2-methylpropan-2-yl)oxycarbonyl-(2-phenylethyl)amino]propyl]carbamate

tert-butyl N-[[(3aS,4R,6R,6aR)-4-(5-bromo-4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methyl]-N-[3-[(2-methylpropan-2-yl)oxycarbonyl-(2-phenylethyl)amino]propyl]carbamate (PubChem CID 167460644) has the molecular formula C36H49BrClN5O6 and a molecular weight of 763.17 g/mol. Its IUPAC name is tert-butyl N-[[(3aS,4R,6R,6aR)-4-(5-bromo-4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methyl]-N-[3-[(2-methylpropan-2-yl)oxycarbonyl-(2-phenylethyl)amino]propyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[[(3aS,4R,6R,6aR)-4-(5-bromo-4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methyl]-N-[3-[(2-methylpropan-2-yl)oxycarbonyl-(2-phenylethyl)amino]propyl]carbamate
• PubChem CID: 167460644
• Molecular Formula: C36H49BrClN5O6
• Molecular Weight: 763.17 g/mol
• Exact Mass: 761.26
• IUPAC Name: tert-butyl N-[[(3aS,4R,6R,6aR)-4-(5-bromo-4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methyl]-N-[3-[(2-methylpropan-2-yl)oxycarbonyl-(2-phenylethyl)amino]propyl]carbamate
• SMILES: CC(C)(C)OC(=O)N(CCCN(C[C@H]1C[C@@H](n2cc(Br)c3c(Cl)ncnc32)[C@@H]2OC(C)(C)O[C@H]12)C(=O)OC(C)(C)C)CCc1ccccc1
• InChI: InChI=1S/C36H49BrClN5O6/c1-34(2,3)48-32(44)41(18-15-23-13-10-9-11-14-23)16-12-17-42(33(45)49-35(4,5)6)20-24-19-26(29-28(24)46-36(7,8)47-29)43-21-25(37)27-30(38)39-22-40-31(27)43/h9-11,13-14,21-22,24,26,28-29H,12,15-20H2,1-8H3/t24-,26-,28-,29+/m1/s1
• InChIKey: FOBQLJIBGFLUTE-RULMURTPSA-N
• XLogP: 8.04
• TPSA: 108.25 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	763.17
LogP ≤ 5	8.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[(3aS,4R,6R,6aR)-4-(5-bromo-4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methyl]-N-[3-[(2-methylpropan-2-yl)oxycarbonyl-(2-phenylethyl)amino]propyl]carbamate?

The IUPAC name of tert-butyl N-[[(3aS,4R,6R,6aR)-4-(5-bromo-4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methyl]-N-[3-[(2-methylpropan-2-yl)oxycarbonyl-(2-phenylethyl)amino]propyl]carbamate (CID 167460644) is tert-butyl N-[[(3aS,4R,6R,6aR)-4-(5-bromo-4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methyl]-N-[3-[(2-methylpropan-2-yl)oxycarbonyl-(2-phenylethyl)amino]propyl]carbamate.

What is the SMILES notation for tert-butyl N-[[(3aS,4R,6R,6aR)-4-(5-bromo-4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methyl]-N-[3-[(2-methylpropan-2-yl)oxycarbonyl-(2-phenylethyl)amino]propyl]carbamate?

The canonical SMILES for tert-butyl N-[[(3aS,4R,6R,6aR)-4-(5-bromo-4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methyl]-N-[3-[(2-methylpropan-2-yl)oxycarbonyl-(2-phenylethyl)amino]propyl]carbamate is CC(C)(C)OC(=O)N(CCCN(C[C@H]1C[C@@H](n2cc(Br)c3c(Cl)ncnc32)[C@@H]2OC(C)(C)O[C@H]12)C(=O)OC(C)(C)C)CCc1ccccc1.

What is the InChIKey of tert-butyl N-[[(3aS,4R,6R,6aR)-4-(5-bromo-4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methyl]-N-[3-[(2-methylpropan-2-yl)oxycarbonyl-(2-phenylethyl)amino]propyl]carbamate?

The InChIKey is FOBQLJIBGFLUTE-RULMURTPSA-N. The full InChI is InChI=1S/C36H49BrClN5O6/c1-34(2,3)48-32(44)41(18-15-23-13-10-9-11-14-23)16-12-17-42(33(45)49-35(4,5)6)20-24-19-26(29-28(24)46-36(7,8)47-29)43-21-25(37)27-30(38)39-22-40-31(27)43/h9-11,13-14,21-22,24,26,28-29H,12,15-20H2,1-8H3/t24-,26-,28-,29+/m1/s1.

What are the key properties of tert-butyl N-[[(3aS,4R,6R,6aR)-4-(5-bromo-4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methyl]-N-[3-[(2-methylpropan-2-yl)oxycarbonyl-(2-phenylethyl)amino]propyl]carbamate?

tert-butyl N-[[(3aS,4R,6R,6aR)-4-(5-bromo-4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methyl]-N-[3-[(2-methylpropan-2-yl)oxycarbonyl-(2-phenylethyl)amino]propyl]carbamate has a molecular weight of 763.17 g/mol, XLogP of 8.04, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[[(3aS,4R,6R,6aR)-4-(5-bromo-4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methyl]-N-[3-[(2-methylpropan-2-yl)oxycarbonyl-(2-phenylethyl)amino]propyl]carbamate is sourced from PubChem (CID 167460644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).