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

C44H60N6O7 — CID 167461768

About tert-butyl N-[[(3aS,4R,6R,6aR)-4-(4-amino-5-ethylpyrrolo[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-ethylpyrrolo[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 167461768) has the molecular formula C44H60N6O7 and a molecular weight of 785.00 g/mol. Its IUPAC name is tert-butyl N-[[(3aS,4R,6R,6aR)-4-(4-amino-5-ethylpyrrolo[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-ethylpyrrolo[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: 167461768
• Molecular Formula: C44H60N6O7
• Molecular Weight: 785.00 g/mol
• Exact Mass: 784.45
• IUPAC Name: tert-butyl N-[[(3aS,4R,6R,6aR)-4-(4-amino-5-ethylpyrrolo[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: CCc1cn([C@@H]2C[C@H](CN(CCCN(CCc3cccc(Oc4ccccc4)c3)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)[C@H]3OC(C)(C)O[C@H]32)c2ncnc(N)c12
• InChI: InChI=1S/C44H60N6O7/c1-10-30-27-50(39-35(30)38(45)46-28-47-39)34-25-31(36-37(34)55-44(8,9)54-36)26-49(41(52)57-43(5,6)7)22-15-21-48(40(51)56-42(2,3)4)23-20-29-16-14-19-33(24-29)53-32-17-12-11-13-18-32/h11-14,16-19,24,27-28,31,34,36-37H,10,15,20-23,25-26H2,1-9H3,(H2,45,46,47)/t31-,34-,36-,37+/m1/s1
• InChIKey: OXCWELOTSHQMPL-PVBWFDTHSA-N
• XLogP: 8.56
• TPSA: 143.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	785.00
LogP ≤ 5	8.56
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-ethylpyrrolo[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-ethylpyrrolo[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 167461768) is tert-butyl N-[[(3aS,4R,6R,6aR)-4-(4-amino-5-ethylpyrrolo[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-ethylpyrrolo[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-ethylpyrrolo[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 CCc1cn([C@@H]2C[C@H](CN(CCCN(CCc3cccc(Oc4ccccc4)c3)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)[C@H]3OC(C)(C)O[C@H]32)c2ncnc(N)c12.

What is the InChIKey of tert-butyl N-[[(3aS,4R,6R,6aR)-4-(4-amino-5-ethylpyrrolo[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 OXCWELOTSHQMPL-PVBWFDTHSA-N. The full InChI is InChI=1S/C44H60N6O7/c1-10-30-27-50(39-35(30)38(45)46-28-47-39)34-25-31(36-37(34)55-44(8,9)54-36)26-49(41(52)57-43(5,6)7)22-15-21-48(40(51)56-42(2,3)4)23-20-29-16-14-19-33(24-29)53-32-17-12-11-13-18-32/h11-14,16-19,24,27-28,31,34,36-37H,10,15,20-23,25-26H2,1-9H3,(H2,45,46,47)/t31-,34-,36-,37+/m1/s1.

What are the key properties of tert-butyl N-[[(3aS,4R,6R,6aR)-4-(4-amino-5-ethylpyrrolo[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-ethylpyrrolo[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 785.00 g/mol, XLogP of 8.56, 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-ethylpyrrolo[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 167461768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).