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

C24H28N4O6S — CID 68887807

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

benzyl N-[1-oxo-1-(6-oxo-4-pyridin-3-ylsulfonyl-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl)pentan-2-yl]carbamate (PubChem CID 68887807) has the molecular formula C24H28N4O6S and a molecular weight of 500.58 g/mol. Its IUPAC name is benzyl N-[1-oxo-1-(6-oxo-4-pyridin-3-ylsulfonyl-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl)pentan-2-yl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[1-oxo-1-(6-oxo-4-pyridin-3-ylsulfonyl-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl)pentan-2-yl]carbamate
• PubChem CID: 68887807
• Molecular Formula: C24H28N4O6S
• Molecular Weight: 500.58 g/mol
• Exact Mass: 500.17
• IUPAC Name: benzyl N-[1-oxo-1-(6-oxo-4-pyridin-3-ylsulfonyl-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl)pentan-2-yl]carbamate
• SMILES: CCCC(NC(=O)OCc1ccccc1)C(=O)N1CCC2C1C(=O)CN2S(=O)(=O)c1cccnc1
• InChI: InChI=1S/C24H28N4O6S/c1-2-7-19(26-24(31)34-16-17-8-4-3-5-9-17)23(30)27-13-11-20-22(27)21(29)15-28(20)35(32,33)18-10-6-12-25-14-18/h3-6,8-10,12,14,19-20,22H,2,7,11,13,15-16H2,1H3,(H,26,31)
• InChIKey: IKMWCTLMXLDZNF-UHFFFAOYSA-N
• XLogP: 1.72
• TPSA: 125.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.58
LogP ≤ 5	1.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of benzyl N-[1-oxo-1-(6-oxo-4-pyridin-3-ylsulfonyl-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl)pentan-2-yl]carbamate (CID 68887807) is benzyl N-[1-oxo-1-(6-oxo-4-pyridin-3-ylsulfonyl-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl)pentan-2-yl]carbamate.

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

The canonical SMILES for benzyl N-[1-oxo-1-(6-oxo-4-pyridin-3-ylsulfonyl-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl)pentan-2-yl]carbamate is CCCC(NC(=O)OCc1ccccc1)C(=O)N1CCC2C1C(=O)CN2S(=O)(=O)c1cccnc1.

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

The InChIKey is IKMWCTLMXLDZNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O6S/c1-2-7-19(26-24(31)34-16-17-8-4-3-5-9-17)23(30)27-13-11-20-22(27)21(29)15-28(20)35(32,33)18-10-6-12-25-14-18/h3-6,8-10,12,14,19-20,22H,2,7,11,13,15-16H2,1H3,(H,26,31).

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

benzyl N-[1-oxo-1-(6-oxo-4-pyridin-3-ylsulfonyl-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl)pentan-2-yl]carbamate has a molecular weight of 500.58 g/mol, XLogP of 1.72, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[1-oxo-1-(6-oxo-4-pyridin-3-ylsulfonyl-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl)pentan-2-yl]carbamate is sourced from PubChem (CID 68887807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).