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-(3-phenoxyphenyl)ethyl]amino]propyl]carbamate

C42H53BrClN5O7 — CID 167461160

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-(3-phenoxyphenyl)ethyl]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-(3-phenoxyphenyl)ethyl]amino]propyl]carbamate (PubChem CID 167461160) has the molecular formula C42H53BrClN5O7 and a molecular weight of 855.27 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-(3-phenoxyphenyl)ethyl]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-(3-phenoxyphenyl)ethyl]amino]propyl]carbamate
• PubChem CID: 167461160
• Molecular Formula: C42H53BrClN5O7
• Molecular Weight: 855.27 g/mol
• Exact Mass: 853.28
• 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-(3-phenoxyphenyl)ethyl]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)CCc1cccc(Oc2ccccc2)c1
• InChI: InChI=1S/C42H53BrClN5O7/c1-40(2,3)55-38(50)47(21-18-27-14-12-17-30(22-27)52-29-15-10-9-11-16-29)19-13-20-48(39(51)56-41(4,5)6)24-28-23-32(35-34(28)53-42(7,8)54-35)49-25-31(43)33-36(44)45-26-46-37(33)49/h9-12,14-17,22,25-26,28,32,34-35H,13,18-21,23-24H2,1-8H3/t28-,32-,34-,35+/m1/s1
• InChIKey: XSYXFMVKEKUDPE-SXCDPYCWSA-N
• XLogP: 9.83
• TPSA: 117.48 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	855.27
LogP ≤ 5	9.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

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-(3-phenoxyphenyl)ethyl]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-(3-phenoxyphenyl)ethyl]amino]propyl]carbamate (CID 167461160) 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-(3-phenoxyphenyl)ethyl]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-(3-phenoxyphenyl)ethyl]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-(3-phenoxyphenyl)ethyl]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)CCc1cccc(Oc2ccccc2)c1.

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-(3-phenoxyphenyl)ethyl]amino]propyl]carbamate?

The InChIKey is XSYXFMVKEKUDPE-SXCDPYCWSA-N. The full InChI is InChI=1S/C42H53BrClN5O7/c1-40(2,3)55-38(50)47(21-18-27-14-12-17-30(22-27)52-29-15-10-9-11-16-29)19-13-20-48(39(51)56-41(4,5)6)24-28-23-32(35-34(28)53-42(7,8)54-35)49-25-31(43)33-36(44)45-26-46-37(33)49/h9-12,14-17,22,25-26,28,32,34-35H,13,18-21,23-24H2,1-8H3/t28-,32-,34-,35+/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-(3-phenoxyphenyl)ethyl]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-(3-phenoxyphenyl)ethyl]amino]propyl]carbamate has a molecular weight of 855.27 g/mol, XLogP of 9.83, 12 rotatable bonds, 0 hydrogen bond donors, and 10 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-(3-phenoxyphenyl)ethyl]amino]propyl]carbamate is sourced from PubChem (CID 167461160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).