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

C28H32N4O7S — CID 68890474

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

(3-methyl-1-benzofuran-2-yl) N-[4-methyl-1-oxo-1-[6-oxo-4-(pyridin-3-ylmethylsulfonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]pentan-2-yl]carbamate (PubChem CID 68890474) has the molecular formula C28H32N4O7S and a molecular weight of 568.65 g/mol. Its IUPAC name is (3-methyl-1-benzofuran-2-yl) N-[4-methyl-1-oxo-1-[6-oxo-4-(pyridin-3-ylmethylsulfonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]pentan-2-yl]carbamate.

Molecular Properties

• Compound Name: (3-methyl-1-benzofuran-2-yl) N-[4-methyl-1-oxo-1-[6-oxo-4-(pyridin-3-ylmethylsulfonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]pentan-2-yl]carbamate
• PubChem CID: 68890474
• Molecular Formula: C28H32N4O7S
• Molecular Weight: 568.65 g/mol
• Exact Mass: 568.20
• IUPAC Name: (3-methyl-1-benzofuran-2-yl) N-[4-methyl-1-oxo-1-[6-oxo-4-(pyridin-3-ylmethylsulfonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]pentan-2-yl]carbamate
• SMILES: Cc1c(OC(=O)NC(CC(C)C)C(=O)N2CCC3C2C(=O)CN3S(=O)(=O)Cc2cccnc2)oc2ccccc12
• InChI: InChI=1S/C28H32N4O7S/c1-17(2)13-21(30-28(35)39-27-18(3)20-8-4-5-9-24(20)38-27)26(34)31-12-10-22-25(31)23(33)15-32(22)40(36,37)16-19-7-6-11-29-14-19/h4-9,11,14,17,21-22,25H,10,12-13,15-16H2,1-3H3,(H,30,35)
• InChIKey: OETMBYQREBCOEC-UHFFFAOYSA-N
• XLogP: 3.02
• TPSA: 139.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.65
LogP ≤ 5	3.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of (3-methyl-1-benzofuran-2-yl) N-[4-methyl-1-oxo-1-[6-oxo-4-(pyridin-3-ylmethylsulfonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]pentan-2-yl]carbamate (CID 68890474) is (3-methyl-1-benzofuran-2-yl) N-[4-methyl-1-oxo-1-[6-oxo-4-(pyridin-3-ylmethylsulfonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]pentan-2-yl]carbamate.

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

The canonical SMILES for (3-methyl-1-benzofuran-2-yl) N-[4-methyl-1-oxo-1-[6-oxo-4-(pyridin-3-ylmethylsulfonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]pentan-2-yl]carbamate is Cc1c(OC(=O)NC(CC(C)C)C(=O)N2CCC3C2C(=O)CN3S(=O)(=O)Cc2cccnc2)oc2ccccc12.

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

The InChIKey is OETMBYQREBCOEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N4O7S/c1-17(2)13-21(30-28(35)39-27-18(3)20-8-4-5-9-24(20)38-27)26(34)31-12-10-22-25(31)23(33)15-32(22)40(36,37)16-19-7-6-11-29-14-19/h4-9,11,14,17,21-22,25H,10,12-13,15-16H2,1-3H3,(H,30,35).

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

(3-methyl-1-benzofuran-2-yl) N-[4-methyl-1-oxo-1-[6-oxo-4-(pyridin-3-ylmethylsulfonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]pentan-2-yl]carbamate has a molecular weight of 568.65 g/mol, XLogP of 3.02, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3-methyl-1-benzofuran-2-yl) N-[4-methyl-1-oxo-1-[6-oxo-4-(pyridin-3-ylmethylsulfonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]pentan-2-yl]carbamate is sourced from PubChem (CID 68890474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).