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

C45H62N6O7 — CID 167461003

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

tert-butyl N-[3-[[(3aS,4R,6aR)-2,2-dimethyl-4-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methyl-ethylamino]propyl]-N-[2-(3-phenoxyphenyl)ethyl]carbamate (PubChem CID 167461003) has the molecular formula C45H62N6O7 and a molecular weight of 799.03 g/mol. Its IUPAC name is tert-butyl N-[3-[[(3aS,4R,6aR)-2,2-dimethyl-4-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methyl-ethylamino]propyl]-N-[2-(3-phenoxyphenyl)ethyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[3-[[(3aS,4R,6aR)-2,2-dimethyl-4-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methyl-ethylamino]propyl]-N-[2-(3-phenoxyphenyl)ethyl]carbamate
• PubChem CID: 167461003
• Molecular Formula: C45H62N6O7
• Molecular Weight: 799.03 g/mol
• Exact Mass: 798.47
• IUPAC Name: tert-butyl N-[3-[[(3aS,4R,6aR)-2,2-dimethyl-4-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methyl-ethylamino]propyl]-N-[2-(3-phenoxyphenyl)ethyl]carbamate
• SMILES: CCN(CCCN(CCc1cccc(Oc2ccccc2)c1)C(=O)OC(C)(C)C)CC1C[C@@H](n2ccc3c(N(C)C(=O)OC(C)(C)C)ncnc32)[C@@H]2OC(C)(C)O[C@H]12
• InChI: InChI=1S/C45H62N6O7/c1-11-49(23-16-24-50(42(53)58-44(5,6)7)25-21-31-17-15-20-34(27-31)54-33-18-13-12-14-19-33)29-32-28-36(38-37(32)55-45(8,9)56-38)51-26-22-35-39(46-30-47-40(35)51)48(10)41(52)57-43(2,3)4/h12-15,17-20,22,26-27,30,32,36-38H,11,16,21,23-25,28-29H2,1-10H3/t32?,36-,37-,38+/m1/s1
• InChIKey: NUVLMCKDNQKWTE-ISVMHGPOSA-N
• XLogP: 8.87
• TPSA: 120.72 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	799.03
LogP ≤ 5	8.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of tert-butyl N-[3-[[(3aS,4R,6aR)-2,2-dimethyl-4-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methyl-ethylamino]propyl]-N-[2-(3-phenoxyphenyl)ethyl]carbamate (CID 167461003) is tert-butyl N-[3-[[(3aS,4R,6aR)-2,2-dimethyl-4-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methyl-ethylamino]propyl]-N-[2-(3-phenoxyphenyl)ethyl]carbamate.

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

The canonical SMILES for tert-butyl N-[3-[[(3aS,4R,6aR)-2,2-dimethyl-4-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methyl-ethylamino]propyl]-N-[2-(3-phenoxyphenyl)ethyl]carbamate is CCN(CCCN(CCc1cccc(Oc2ccccc2)c1)C(=O)OC(C)(C)C)CC1C[C@@H](n2ccc3c(N(C)C(=O)OC(C)(C)C)ncnc32)[C@@H]2OC(C)(C)O[C@H]12.

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

The InChIKey is NUVLMCKDNQKWTE-ISVMHGPOSA-N. The full InChI is InChI=1S/C45H62N6O7/c1-11-49(23-16-24-50(42(53)58-44(5,6)7)25-21-31-17-15-20-34(27-31)54-33-18-13-12-14-19-33)29-32-28-36(38-37(32)55-45(8,9)56-38)51-26-22-35-39(46-30-47-40(35)51)48(10)41(52)57-43(2,3)4/h12-15,17-20,22,26-27,30,32,36-38H,11,16,21,23-25,28-29H2,1-10H3/t32?,36-,37-,38+/m1/s1.

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

tert-butyl N-[3-[[(3aS,4R,6aR)-2,2-dimethyl-4-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methyl-ethylamino]propyl]-N-[2-(3-phenoxyphenyl)ethyl]carbamate has a molecular weight of 799.03 g/mol, XLogP of 8.87, 14 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[3-[[(3aS,4R,6aR)-2,2-dimethyl-4-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methyl-ethylamino]propyl]-N-[2-(3-phenoxyphenyl)ethyl]carbamate is sourced from PubChem (CID 167461003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).