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

C44H61N7O7 — CID 167461208

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

tert-butyl N-[3-[[(3aS,4R,6R,6aR)-2,2-dimethyl-4-[4-(methylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methyl-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]amino]propyl]-N-[2-(3-phenoxyphenyl)ethyl]carbamate (PubChem CID 167461208) has the molecular formula C44H61N7O7 and a molecular weight of 800.01 g/mol. Its IUPAC name is tert-butyl N-[3-[[(3aS,4R,6R,6aR)-2,2-dimethyl-4-[4-(methylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methyl-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]amino]propyl]-N-[2-(3-phenoxyphenyl)ethyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[3-[[(3aS,4R,6R,6aR)-2,2-dimethyl-4-[4-(methylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methyl-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]amino]propyl]-N-[2-(3-phenoxyphenyl)ethyl]carbamate
• PubChem CID: 167461208
• Molecular Formula: C44H61N7O7
• Molecular Weight: 800.01 g/mol
• Exact Mass: 799.46
• IUPAC Name: tert-butyl N-[3-[[(3aS,4R,6R,6aR)-2,2-dimethyl-4-[4-(methylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methyl-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]amino]propyl]-N-[2-(3-phenoxyphenyl)ethyl]carbamate
• SMILES: CNc1ncnc2c1ccn2[C@@H]1C[C@H](CN(CCCN(CCc2cccc(Oc3ccccc3)c2)C(=O)OC(C)(C)C)N(C)C(=O)OC(C)(C)C)[C@H]2OC(C)(C)O[C@H]21
• InChI: InChI=1S/C44H61N7O7/c1-42(2,3)57-40(52)48(10)50(28-31-27-35(37-36(31)55-44(7,8)56-37)51-25-21-34-38(45-9)46-29-47-39(34)51)23-15-22-49(41(53)58-43(4,5)6)24-20-30-16-14-19-33(26-30)54-32-17-12-11-13-18-32/h11-14,16-19,21,25-26,29,31,35-37H,15,20,22-24,27-28H2,1-10H3,(H,45,46,47)/t31-,35-,36-,37+/m1/s1
• InChIKey: XTDNVFDXQWBSTK-UFMLFMBLSA-N
• XLogP: 8.30
• TPSA: 132.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	800.01
LogP ≤ 5	8.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of tert-butyl N-[3-[[(3aS,4R,6R,6aR)-2,2-dimethyl-4-[4-(methylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methyl-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]amino]propyl]-N-[2-(3-phenoxyphenyl)ethyl]carbamate (CID 167461208) is tert-butyl N-[3-[[(3aS,4R,6R,6aR)-2,2-dimethyl-4-[4-(methylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methyl-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]amino]propyl]-N-[2-(3-phenoxyphenyl)ethyl]carbamate.

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

The canonical SMILES for tert-butyl N-[3-[[(3aS,4R,6R,6aR)-2,2-dimethyl-4-[4-(methylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methyl-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]amino]propyl]-N-[2-(3-phenoxyphenyl)ethyl]carbamate is CNc1ncnc2c1ccn2[C@@H]1C[C@H](CN(CCCN(CCc2cccc(Oc3ccccc3)c2)C(=O)OC(C)(C)C)N(C)C(=O)OC(C)(C)C)[C@H]2OC(C)(C)O[C@H]21.

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

The InChIKey is XTDNVFDXQWBSTK-UFMLFMBLSA-N. The full InChI is InChI=1S/C44H61N7O7/c1-42(2,3)57-40(52)48(10)50(28-31-27-35(37-36(31)55-44(7,8)56-37)51-25-21-34-38(45-9)46-29-47-39(34)51)23-15-22-49(41(53)58-43(4,5)6)24-20-30-16-14-19-33(26-30)54-32-17-12-11-13-18-32/h11-14,16-19,21,25-26,29,31,35-37H,15,20,22-24,27-28H2,1-10H3,(H,45,46,47)/t31-,35-,36-,37+/m1/s1.

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

tert-butyl N-[3-[[(3aS,4R,6R,6aR)-2,2-dimethyl-4-[4-(methylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methyl-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]amino]propyl]-N-[2-(3-phenoxyphenyl)ethyl]carbamate has a molecular weight of 800.01 g/mol, XLogP of 8.30, 14 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[3-[[(3aS,4R,6R,6aR)-2,2-dimethyl-4-[4-(methylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methyl-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]amino]propyl]-N-[2-(3-phenoxyphenyl)ethyl]carbamate is sourced from PubChem (CID 167461208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).