tert-butyl N-[[(3aS,4R,6R,6aR)-4-(4-amino-5-phenylpyrrolo[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

C48H60N6O7 — CID 167461894

About tert-butyl N-[[(3aS,4R,6R,6aR)-4-(4-amino-5-phenylpyrrolo[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-(4-amino-5-phenylpyrrolo[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 167461894) has the molecular formula C48H60N6O7 and a molecular weight of 833.04 g/mol. Its IUPAC name is tert-butyl N-[[(3aS,4R,6R,6aR)-4-(4-amino-5-phenylpyrrolo[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-(4-amino-5-phenylpyrrolo[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: 167461894
• Molecular Formula: C48H60N6O7
• Molecular Weight: 833.04 g/mol
• Exact Mass: 832.45
• IUPAC Name: tert-butyl N-[[(3aS,4R,6R,6aR)-4-(4-amino-5-phenylpyrrolo[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(-c3ccccc3)c3c(N)ncnc32)[C@@H]2OC(C)(C)O[C@H]12)C(=O)OC(C)(C)C)CCc1cccc(Oc2ccccc2)c1
• InChI: InChI=1S/C48H60N6O7/c1-46(2,3)60-44(55)52(26-23-32-17-15-22-36(27-32)57-35-20-13-10-14-21-35)24-16-25-53(45(56)61-47(4,5)6)29-34-28-38(41-40(34)58-48(7,8)59-41)54-30-37(33-18-11-9-12-19-33)39-42(49)50-31-51-43(39)54/h9-15,17-22,27,30-31,34,38,40-41H,16,23-26,28-29H2,1-8H3,(H2,49,50,51)/t34-,38-,40-,41+/m1/s1
• InChIKey: PYZISMJTBFFCSJ-JTSGLHHGSA-N
• XLogP: 9.66
• TPSA: 143.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	833.04
LogP ≤ 5	9.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[(3aS,4R,6R,6aR)-4-(4-amino-5-phenylpyrrolo[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-(4-amino-5-phenylpyrrolo[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 167461894) is tert-butyl N-[[(3aS,4R,6R,6aR)-4-(4-amino-5-phenylpyrrolo[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-(4-amino-5-phenylpyrrolo[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-(4-amino-5-phenylpyrrolo[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(-c3ccccc3)c3c(N)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-(4-amino-5-phenylpyrrolo[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 PYZISMJTBFFCSJ-JTSGLHHGSA-N. The full InChI is InChI=1S/C48H60N6O7/c1-46(2,3)60-44(55)52(26-23-32-17-15-22-36(27-32)57-35-20-13-10-14-21-35)24-16-25-53(45(56)61-47(4,5)6)29-34-28-38(41-40(34)58-48(7,8)59-41)54-30-37(33-18-11-9-12-19-33)39-42(49)50-31-51-43(39)54/h9-15,17-22,27,30-31,34,38,40-41H,16,23-26,28-29H2,1-8H3,(H2,49,50,51)/t34-,38-,40-,41+/m1/s1.

What are the key properties of tert-butyl N-[[(3aS,4R,6R,6aR)-4-(4-amino-5-phenylpyrrolo[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-(4-amino-5-phenylpyrrolo[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 833.04 g/mol, XLogP of 9.66, 13 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[[(3aS,4R,6R,6aR)-4-(4-amino-5-phenylpyrrolo[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 167461894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).