1,3-benzodioxol-5-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

C26H30N4O8S — CID 68893468

About 1,3-benzodioxol-5-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

1,3-benzodioxol-5-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 68893468) has the molecular formula C26H30N4O8S and a molecular weight of 558.61 g/mol. Its IUPAC name is 1,3-benzodioxol-5-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: 1,3-benzodioxol-5-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: 68893468
• Molecular Formula: C26H30N4O8S
• Molecular Weight: 558.61 g/mol
• Exact Mass: 558.18
• IUPAC Name: 1,3-benzodioxol-5-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: CC(C)CC(NC(=O)Oc1ccc2c(c1)OCO2)C(=O)N1CCC2C1C(=O)CN2S(=O)(=O)Cc1cccnc1
• InChI: InChI=1S/C26H30N4O8S/c1-16(2)10-19(28-26(33)38-18-5-6-22-23(11-18)37-15-36-22)25(32)29-9-7-20-24(29)21(31)13-30(20)39(34,35)14-17-4-3-8-27-12-17/h3-6,8,11-12,16,19-20,24H,7,9-10,13-15H2,1-2H3,(H,28,33)
• InChIKey: XCJNPLNRKBZICV-UHFFFAOYSA-N
• XLogP: 1.70
• TPSA: 144.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.61
LogP ≤ 5	1.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1,3-benzodioxol-5-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 1,3-benzodioxol-5-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 68893468) is 1,3-benzodioxol-5-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 1,3-benzodioxol-5-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 1,3-benzodioxol-5-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 CC(C)CC(NC(=O)Oc1ccc2c(c1)OCO2)C(=O)N1CCC2C1C(=O)CN2S(=O)(=O)Cc1cccnc1.

What is the InChIKey of 1,3-benzodioxol-5-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 XCJNPLNRKBZICV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4O8S/c1-16(2)10-19(28-26(33)38-18-5-6-22-23(11-18)37-15-36-22)25(32)29-9-7-20-24(29)21(31)13-30(20)39(34,35)14-17-4-3-8-27-12-17/h3-6,8,11-12,16,19-20,24H,7,9-10,13-15H2,1-2H3,(H,28,33).

What are the key properties of 1,3-benzodioxol-5-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?

1,3-benzodioxol-5-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 558.61 g/mol, XLogP of 1.70, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1,3-benzodioxol-5-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 68893468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).