tert-butyl N-[2-[[(3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]amino]ethyl]-N-[2-(4-chlorophenyl)ethyl]carbamate

C43H59ClN8O7 — CID 71261545

About tert-butyl N-[2-[[(3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]amino]ethyl]-N-[2-(4-chlorophenyl)ethyl]carbamate

tert-butyl N-[2-[[(3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]amino]ethyl]-N-[2-(4-chlorophenyl)ethyl]carbamate (PubChem CID 71261545) has the molecular formula C43H59ClN8O7 and a molecular weight of 835.45 g/mol. Its IUPAC name is tert-butyl N-[2-[[(3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]amino]ethyl]-N-[2-(4-chlorophenyl)ethyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[[(3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]amino]ethyl]-N-[2-(4-chlorophenyl)ethyl]carbamate
• PubChem CID: 71261545
• Molecular Formula: C43H59ClN8O7
• Molecular Weight: 835.45 g/mol
• Exact Mass: 834.42
• IUPAC Name: tert-butyl N-[2-[[(3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]amino]ethyl]-N-[2-(4-chlorophenyl)ethyl]carbamate
• SMILES: CC(C)(C)OC(=O)N[C@@H](CCN(CCN(CCc1ccc(Cl)cc1)C(=O)OC(C)(C)C)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@@H]2OC(C)(C)O[C@@H]21)Cc1ccccc1
• InChI: InChI=1S/C43H59ClN8O7/c1-41(2,3)58-39(53)49-31(24-29-12-10-9-11-13-29)19-20-50(22-23-51(40(54)59-42(4,5)6)21-18-28-14-16-30(44)17-15-28)25-32-34-35(57-43(7,8)56-34)38(55-32)52-27-48-33-36(45)46-26-47-37(33)52/h9-17,26-27,31-32,34-35,38H,18-25H2,1-8H3,(H,49,53)(H2,45,46,47)/t31-,32+,34+,35+,38+/m0/s1
• InChIKey: PURJRBQORXSQIO-JBGHMLMHSA-N
• XLogP: 6.79
• TPSA: 168.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 15
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	835.45
LogP ≤ 5	6.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[(3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]amino]ethyl]-N-[2-(4-chlorophenyl)ethyl]carbamate?

The IUPAC name of tert-butyl N-[2-[[(3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]amino]ethyl]-N-[2-(4-chlorophenyl)ethyl]carbamate (CID 71261545) is tert-butyl N-[2-[[(3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]amino]ethyl]-N-[2-(4-chlorophenyl)ethyl]carbamate.

What is the SMILES notation for tert-butyl N-[2-[[(3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]amino]ethyl]-N-[2-(4-chlorophenyl)ethyl]carbamate?

The canonical SMILES for tert-butyl N-[2-[[(3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]amino]ethyl]-N-[2-(4-chlorophenyl)ethyl]carbamate is CC(C)(C)OC(=O)N[C@@H](CCN(CCN(CCc1ccc(Cl)cc1)C(=O)OC(C)(C)C)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@@H]2OC(C)(C)O[C@@H]21)Cc1ccccc1.

What is the InChIKey of tert-butyl N-[2-[[(3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]amino]ethyl]-N-[2-(4-chlorophenyl)ethyl]carbamate?

The InChIKey is PURJRBQORXSQIO-JBGHMLMHSA-N. The full InChI is InChI=1S/C43H59ClN8O7/c1-41(2,3)58-39(53)49-31(24-29-12-10-9-11-13-29)19-20-50(22-23-51(40(54)59-42(4,5)6)21-18-28-14-16-30(44)17-15-28)25-32-34-35(57-43(7,8)56-34)38(55-32)52-27-48-33-36(45)46-26-47-37(33)52/h9-17,26-27,31-32,34-35,38H,18-25H2,1-8H3,(H,49,53)(H2,45,46,47)/t31-,32+,34+,35+,38+/m0/s1.

What are the key properties of tert-butyl N-[2-[[(3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]amino]ethyl]-N-[2-(4-chlorophenyl)ethyl]carbamate?

tert-butyl N-[2-[[(3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]amino]ethyl]-N-[2-(4-chlorophenyl)ethyl]carbamate has a molecular weight of 835.45 g/mol, XLogP of 6.79, 15 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[[(3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]amino]ethyl]-N-[2-(4-chlorophenyl)ethyl]carbamate is sourced from PubChem (CID 71261545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).