1-benzofuran-2-yl N-[4-methyl-1-oxo-1-[6-oxo-4-(2-pyridin-3-ylacetyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]pentan-2-yl]carbamate

C28H30N4O6 — CID 68889540

About 1-benzofuran-2-yl N-[4-methyl-1-oxo-1-[6-oxo-4-(2-pyridin-3-ylacetyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]pentan-2-yl]carbamate

1-benzofuran-2-yl N-[4-methyl-1-oxo-1-[6-oxo-4-(2-pyridin-3-ylacetyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]pentan-2-yl]carbamate (PubChem CID 68889540) has the molecular formula C28H30N4O6 and a molecular weight of 518.57 g/mol. Its IUPAC name is 1-benzofuran-2-yl N-[4-methyl-1-oxo-1-[6-oxo-4-(2-pyridin-3-ylacetyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]pentan-2-yl]carbamate.

Molecular Properties

• Compound Name: 1-benzofuran-2-yl N-[4-methyl-1-oxo-1-[6-oxo-4-(2-pyridin-3-ylacetyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]pentan-2-yl]carbamate
• PubChem CID: 68889540
• Molecular Formula: C28H30N4O6
• Molecular Weight: 518.57 g/mol
• Exact Mass: 518.22
• IUPAC Name: 1-benzofuran-2-yl N-[4-methyl-1-oxo-1-[6-oxo-4-(2-pyridin-3-ylacetyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]pentan-2-yl]carbamate
• SMILES: CC(C)CC(NC(=O)Oc1cc2ccccc2o1)C(=O)N1CCC2C1C(=O)CN2C(=O)Cc1cccnc1
• InChI: InChI=1S/C28H30N4O6/c1-17(2)12-20(30-28(36)38-25-14-19-7-3-4-8-23(19)37-25)27(35)31-11-9-21-26(31)22(33)16-32(21)24(34)13-18-6-5-10-29-15-18/h3-8,10,14-15,17,20-21,26H,9,11-13,16H2,1-2H3,(H,30,36)
• InChIKey: AQXWVNOCIKYFAT-UHFFFAOYSA-N
• XLogP: 2.95
• TPSA: 122.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.57
LogP ≤ 5	2.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-benzofuran-2-yl N-[4-methyl-1-oxo-1-[6-oxo-4-(2-pyridin-3-ylacetyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]pentan-2-yl]carbamate?

The IUPAC name of 1-benzofuran-2-yl N-[4-methyl-1-oxo-1-[6-oxo-4-(2-pyridin-3-ylacetyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]pentan-2-yl]carbamate (CID 68889540) is 1-benzofuran-2-yl N-[4-methyl-1-oxo-1-[6-oxo-4-(2-pyridin-3-ylacetyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]pentan-2-yl]carbamate.

What is the SMILES notation for 1-benzofuran-2-yl N-[4-methyl-1-oxo-1-[6-oxo-4-(2-pyridin-3-ylacetyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]pentan-2-yl]carbamate?

The canonical SMILES for 1-benzofuran-2-yl N-[4-methyl-1-oxo-1-[6-oxo-4-(2-pyridin-3-ylacetyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]pentan-2-yl]carbamate is CC(C)CC(NC(=O)Oc1cc2ccccc2o1)C(=O)N1CCC2C1C(=O)CN2C(=O)Cc1cccnc1.

What is the InChIKey of 1-benzofuran-2-yl N-[4-methyl-1-oxo-1-[6-oxo-4-(2-pyridin-3-ylacetyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]pentan-2-yl]carbamate?

The InChIKey is AQXWVNOCIKYFAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N4O6/c1-17(2)12-20(30-28(36)38-25-14-19-7-3-4-8-23(19)37-25)27(35)31-11-9-21-26(31)22(33)16-32(21)24(34)13-18-6-5-10-29-15-18/h3-8,10,14-15,17,20-21,26H,9,11-13,16H2,1-2H3,(H,30,36).

What are the key properties of 1-benzofuran-2-yl N-[4-methyl-1-oxo-1-[6-oxo-4-(2-pyridin-3-ylacetyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]pentan-2-yl]carbamate?

1-benzofuran-2-yl N-[4-methyl-1-oxo-1-[6-oxo-4-(2-pyridin-3-ylacetyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]pentan-2-yl]carbamate has a molecular weight of 518.57 g/mol, XLogP of 2.95, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-benzofuran-2-yl N-[4-methyl-1-oxo-1-[6-oxo-4-(2-pyridin-3-ylacetyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]pentan-2-yl]carbamate is sourced from PubChem (CID 68889540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).