benzyl N-[(3R,4R)-1-(2-amino-2-oxoethyl)-4-[[2,2-dimethyl-5-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)-3H-1-benzofuran-6-yl]oxy]pyrrolidin-3-yl]carbamate

C31H33N7O6 — CID 146536404

About benzyl N-[(3R,4R)-1-(2-amino-2-oxoethyl)-4-[[2,2-dimethyl-5-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)-3H-1-benzofuran-6-yl]oxy]pyrrolidin-3-yl]carbamate

benzyl N-[(3R,4R)-1-(2-amino-2-oxoethyl)-4-[[2,2-dimethyl-5-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)-3H-1-benzofuran-6-yl]oxy]pyrrolidin-3-yl]carbamate (PubChem CID 146536404) has the molecular formula C31H33N7O6 and a molecular weight of 599.65 g/mol. Its IUPAC name is benzyl N-[(3R,4R)-1-(2-amino-2-oxoethyl)-4-[[2,2-dimethyl-5-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)-3H-1-benzofuran-6-yl]oxy]pyrrolidin-3-yl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[(3R,4R)-1-(2-amino-2-oxoethyl)-4-[[2,2-dimethyl-5-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)-3H-1-benzofuran-6-yl]oxy]pyrrolidin-3-yl]carbamate
• PubChem CID: 146536404
• Molecular Formula: C31H33N7O6
• Molecular Weight: 599.65 g/mol
• Exact Mass: 599.25
• IUPAC Name: benzyl N-[(3R,4R)-1-(2-amino-2-oxoethyl)-4-[[2,2-dimethyl-5-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)-3H-1-benzofuran-6-yl]oxy]pyrrolidin-3-yl]carbamate
• SMILES: CC1(C)Cc2cc(NC(=O)c3cnn4cccnc34)c(O[C@@H]3CN(CC(N)=O)C[C@H]3NC(=O)OCc3ccccc3)cc2O1
• InChI: InChI=1S/C31H33N7O6/c1-31(2)13-20-11-22(35-29(40)21-14-34-38-10-6-9-33-28(21)38)25(12-24(20)44-31)43-26-16-37(17-27(32)39)15-23(26)36-30(41)42-18-19-7-4-3-5-8-19/h3-12,14,23,26H,13,15-18H2,1-2H3,(H2,32,39)(H,35,40)(H,36,41)/t23-,26-/m1/s1
• InChIKey: PVIRHQCYEYOAMZ-ZEQKJWHPSA-N
• XLogP: 2.54
• TPSA: 162.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	599.65
LogP ≤ 5	2.54
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(3R,4R)-1-(2-amino-2-oxoethyl)-4-[[2,2-dimethyl-5-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)-3H-1-benzofuran-6-yl]oxy]pyrrolidin-3-yl]carbamate?

The IUPAC name of benzyl N-[(3R,4R)-1-(2-amino-2-oxoethyl)-4-[[2,2-dimethyl-5-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)-3H-1-benzofuran-6-yl]oxy]pyrrolidin-3-yl]carbamate (CID 146536404) is benzyl N-[(3R,4R)-1-(2-amino-2-oxoethyl)-4-[[2,2-dimethyl-5-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)-3H-1-benzofuran-6-yl]oxy]pyrrolidin-3-yl]carbamate.

What is the SMILES notation for benzyl N-[(3R,4R)-1-(2-amino-2-oxoethyl)-4-[[2,2-dimethyl-5-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)-3H-1-benzofuran-6-yl]oxy]pyrrolidin-3-yl]carbamate?

The canonical SMILES for benzyl N-[(3R,4R)-1-(2-amino-2-oxoethyl)-4-[[2,2-dimethyl-5-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)-3H-1-benzofuran-6-yl]oxy]pyrrolidin-3-yl]carbamate is CC1(C)Cc2cc(NC(=O)c3cnn4cccnc34)c(O[C@@H]3CN(CC(N)=O)C[C@H]3NC(=O)OCc3ccccc3)cc2O1.

What is the InChIKey of benzyl N-[(3R,4R)-1-(2-amino-2-oxoethyl)-4-[[2,2-dimethyl-5-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)-3H-1-benzofuran-6-yl]oxy]pyrrolidin-3-yl]carbamate?

The InChIKey is PVIRHQCYEYOAMZ-ZEQKJWHPSA-N. The full InChI is InChI=1S/C31H33N7O6/c1-31(2)13-20-11-22(35-29(40)21-14-34-38-10-6-9-33-28(21)38)25(12-24(20)44-31)43-26-16-37(17-27(32)39)15-23(26)36-30(41)42-18-19-7-4-3-5-8-19/h3-12,14,23,26H,13,15-18H2,1-2H3,(H2,32,39)(H,35,40)(H,36,41)/t23-,26-/m1/s1.

What are the key properties of benzyl N-[(3R,4R)-1-(2-amino-2-oxoethyl)-4-[[2,2-dimethyl-5-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)-3H-1-benzofuran-6-yl]oxy]pyrrolidin-3-yl]carbamate?

benzyl N-[(3R,4R)-1-(2-amino-2-oxoethyl)-4-[[2,2-dimethyl-5-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)-3H-1-benzofuran-6-yl]oxy]pyrrolidin-3-yl]carbamate has a molecular weight of 599.65 g/mol, XLogP of 2.54, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[(3R,4R)-1-(2-amino-2-oxoethyl)-4-[[2,2-dimethyl-5-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)-3H-1-benzofuran-6-yl]oxy]pyrrolidin-3-yl]carbamate is sourced from PubChem (CID 146536404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).