[(1S,3R)-3-[5-[4-[(2-methylpropan-2-yl)oxycarbonylsulfamoyl]anilino]pyrazin-2-yl]cyclopentyl] N-propan-2-ylcarbamate

C24H33N5O6S — CID 176902417

About [(1S,3R)-3-[5-[4-[(2-methylpropan-2-yl)oxycarbonylsulfamoyl]anilino]pyrazin-2-yl]cyclopentyl] N-propan-2-ylcarbamate

[(1S,3R)-3-[5-[4-[(2-methylpropan-2-yl)oxycarbonylsulfamoyl]anilino]pyrazin-2-yl]cyclopentyl] N-propan-2-ylcarbamate (PubChem CID 176902417) has the molecular formula C24H33N5O6S and a molecular weight of 519.62 g/mol. Its IUPAC name is [(1S,3R)-3-[5-[4-[(2-methylpropan-2-yl)oxycarbonylsulfamoyl]anilino]pyrazin-2-yl]cyclopentyl] N-propan-2-ylcarbamate.

Molecular Properties

• Compound Name: [(1S,3R)-3-[5-[4-[(2-methylpropan-2-yl)oxycarbonylsulfamoyl]anilino]pyrazin-2-yl]cyclopentyl] N-propan-2-ylcarbamate
• PubChem CID: 176902417
• Molecular Formula: C24H33N5O6S
• Molecular Weight: 519.62 g/mol
• Exact Mass: 519.22
• IUPAC Name: [(1S,3R)-3-[5-[4-[(2-methylpropan-2-yl)oxycarbonylsulfamoyl]anilino]pyrazin-2-yl]cyclopentyl] N-propan-2-ylcarbamate
• SMILES: CC(C)NC(=O)O[C@H]1CC[C@@H](c2cnc(Nc3ccc(S(=O)(=O)NC(=O)OC(C)(C)C)cc3)cn2)C1
• InChI: InChI=1S/C24H33N5O6S/c1-15(2)27-22(30)34-18-9-6-16(12-18)20-13-26-21(14-25-20)28-17-7-10-19(11-8-17)36(32,33)29-23(31)35-24(3,4)5/h7-8,10-11,13-16,18H,6,9,12H2,1-5H3,(H,26,28)(H,27,30)(H,29,31)/t16-,18+/m1/s1
• InChIKey: FDNVHEZUQKHSJF-AEFFLSMTSA-N
• XLogP: 4.20
• TPSA: 148.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.62
LogP ≤ 5	4.20
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [(1S,3R)-3-[5-[4-[(2-methylpropan-2-yl)oxycarbonylsulfamoyl]anilino]pyrazin-2-yl]cyclopentyl] N-propan-2-ylcarbamate?

The IUPAC name of [(1S,3R)-3-[5-[4-[(2-methylpropan-2-yl)oxycarbonylsulfamoyl]anilino]pyrazin-2-yl]cyclopentyl] N-propan-2-ylcarbamate (CID 176902417) is [(1S,3R)-3-[5-[4-[(2-methylpropan-2-yl)oxycarbonylsulfamoyl]anilino]pyrazin-2-yl]cyclopentyl] N-propan-2-ylcarbamate.

What is the SMILES notation for [(1S,3R)-3-[5-[4-[(2-methylpropan-2-yl)oxycarbonylsulfamoyl]anilino]pyrazin-2-yl]cyclopentyl] N-propan-2-ylcarbamate?

The canonical SMILES for [(1S,3R)-3-[5-[4-[(2-methylpropan-2-yl)oxycarbonylsulfamoyl]anilino]pyrazin-2-yl]cyclopentyl] N-propan-2-ylcarbamate is CC(C)NC(=O)O[C@H]1CC[C@@H](c2cnc(Nc3ccc(S(=O)(=O)NC(=O)OC(C)(C)C)cc3)cn2)C1.

What is the InChIKey of [(1S,3R)-3-[5-[4-[(2-methylpropan-2-yl)oxycarbonylsulfamoyl]anilino]pyrazin-2-yl]cyclopentyl] N-propan-2-ylcarbamate?

The InChIKey is FDNVHEZUQKHSJF-AEFFLSMTSA-N. The full InChI is InChI=1S/C24H33N5O6S/c1-15(2)27-22(30)34-18-9-6-16(12-18)20-13-26-21(14-25-20)28-17-7-10-19(11-8-17)36(32,33)29-23(31)35-24(3,4)5/h7-8,10-11,13-16,18H,6,9,12H2,1-5H3,(H,26,28)(H,27,30)(H,29,31)/t16-,18+/m1/s1.

What are the key properties of [(1S,3R)-3-[5-[4-[(2-methylpropan-2-yl)oxycarbonylsulfamoyl]anilino]pyrazin-2-yl]cyclopentyl] N-propan-2-ylcarbamate?

[(1S,3R)-3-[5-[4-[(2-methylpropan-2-yl)oxycarbonylsulfamoyl]anilino]pyrazin-2-yl]cyclopentyl] N-propan-2-ylcarbamate has a molecular weight of 519.62 g/mol, XLogP of 4.20, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,3R)-3-[5-[4-[(2-methylpropan-2-yl)oxycarbonylsulfamoyl]anilino]pyrazin-2-yl]cyclopentyl] N-propan-2-ylcarbamate is sourced from PubChem (CID 176902417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).