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

C45H60N6O7 — CID 167460960

About tert-butyl N-[[(3aS,4R,6R,6aR)-4-(4-amino-5-cyclopropylpyrrolo[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-cyclopropylpyrrolo[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 167460960) has the molecular formula C45H60N6O7 and a molecular weight of 797.01 g/mol. Its IUPAC name is tert-butyl N-[[(3aS,4R,6R,6aR)-4-(4-amino-5-cyclopropylpyrrolo[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-cyclopropylpyrrolo[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: 167460960
• Molecular Formula: C45H60N6O7
• Molecular Weight: 797.01 g/mol
• Exact Mass: 796.45
• IUPAC Name: tert-butyl N-[[(3aS,4R,6R,6aR)-4-(4-amino-5-cyclopropylpyrrolo[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(C3CC3)c3c(N)ncnc32)[C@@H]2OC(C)(C)O[C@H]12)C(=O)OC(C)(C)C)CCc1cccc(Oc2ccccc2)c1
• InChI: InChI=1S/C45H60N6O7/c1-43(2,3)57-41(52)49(23-20-29-14-12-17-33(24-29)54-32-15-10-9-11-16-32)21-13-22-50(42(53)58-44(4,5)6)26-31-25-35(38-37(31)55-45(7,8)56-38)51-27-34(30-18-19-30)36-39(46)47-28-48-40(36)51/h9-12,14-17,24,27-28,30-31,35,37-38H,13,18-23,25-26H2,1-8H3,(H2,46,47,48)/t31-,35-,37-,38+/m1/s1
• InChIKey: YZZDMAGYWIKFSN-LAQNNACHSA-N
• XLogP: 8.87
• TPSA: 143.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	797.01
LogP ≤ 5	8.87
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-cyclopropylpyrrolo[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-cyclopropylpyrrolo[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 167460960) is tert-butyl N-[[(3aS,4R,6R,6aR)-4-(4-amino-5-cyclopropylpyrrolo[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-cyclopropylpyrrolo[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-cyclopropylpyrrolo[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(C3CC3)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-cyclopropylpyrrolo[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 YZZDMAGYWIKFSN-LAQNNACHSA-N. The full InChI is InChI=1S/C45H60N6O7/c1-43(2,3)57-41(52)49(23-20-29-14-12-17-33(24-29)54-32-15-10-9-11-16-32)21-13-22-50(42(53)58-44(4,5)6)26-31-25-35(38-37(31)55-45(7,8)56-38)51-27-34(30-18-19-30)36-39(46)47-28-48-40(36)51/h9-12,14-17,24,27-28,30-31,35,37-38H,13,18-23,25-26H2,1-8H3,(H2,46,47,48)/t31-,35-,37-,38+/m1/s1.

What are the key properties of tert-butyl N-[[(3aS,4R,6R,6aR)-4-(4-amino-5-cyclopropylpyrrolo[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-cyclopropylpyrrolo[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 797.01 g/mol, XLogP of 8.87, 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-cyclopropylpyrrolo[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 167460960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).