tert-butyl N-[4-methyl-4-[[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]amino]carbamoyl]-1-propylcyclohexyl]carbamate

C29H40N6O5S — CID 137466244

About tert-butyl N-[4-methyl-4-[[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]amino]carbamoyl]-1-propylcyclohexyl]carbamate

tert-butyl N-[4-methyl-4-[[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]amino]carbamoyl]-1-propylcyclohexyl]carbamate (PubChem CID 137466244) has the molecular formula C29H40N6O5S and a molecular weight of 584.74 g/mol. Its IUPAC name is tert-butyl N-[4-methyl-4-[[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]amino]carbamoyl]-1-propylcyclohexyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[4-methyl-4-[[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]amino]carbamoyl]-1-propylcyclohexyl]carbamate
• PubChem CID: 137466244
• Molecular Formula: C29H40N6O5S
• Molecular Weight: 584.74 g/mol
• Exact Mass: 584.28
• IUPAC Name: tert-butyl N-[4-methyl-4-[[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]amino]carbamoyl]-1-propylcyclohexyl]carbamate
• SMILES: CCCC1(NC(=O)OC(C)(C)C)CCC(C)(C(=O)NNc2cnc3c(ccn3S(=O)(=O)c3ccc(C)cc3)n2)CC1
• InChI: InChI=1S/C29H40N6O5S/c1-7-13-29(32-26(37)40-27(3,4)5)16-14-28(6,15-17-29)25(36)34-33-23-19-30-24-22(31-23)12-18-35(24)41(38,39)21-10-8-20(2)9-11-21/h8-12,18-19H,7,13-17H2,1-6H3,(H,31,33)(H,32,37)(H,34,36)
• InChIKey: GGXQZVMHDZQAJZ-UHFFFAOYSA-N
• XLogP: 5.06
• TPSA: 144.31 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.74
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-methyl-4-[[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]amino]carbamoyl]-1-propylcyclohexyl]carbamate?

The IUPAC name of tert-butyl N-[4-methyl-4-[[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]amino]carbamoyl]-1-propylcyclohexyl]carbamate (CID 137466244) is tert-butyl N-[4-methyl-4-[[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]amino]carbamoyl]-1-propylcyclohexyl]carbamate.

What is the SMILES notation for tert-butyl N-[4-methyl-4-[[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]amino]carbamoyl]-1-propylcyclohexyl]carbamate?

The canonical SMILES for tert-butyl N-[4-methyl-4-[[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]amino]carbamoyl]-1-propylcyclohexyl]carbamate is CCCC1(NC(=O)OC(C)(C)C)CCC(C)(C(=O)NNc2cnc3c(ccn3S(=O)(=O)c3ccc(C)cc3)n2)CC1.

What is the InChIKey of tert-butyl N-[4-methyl-4-[[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]amino]carbamoyl]-1-propylcyclohexyl]carbamate?

The InChIKey is GGXQZVMHDZQAJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40N6O5S/c1-7-13-29(32-26(37)40-27(3,4)5)16-14-28(6,15-17-29)25(36)34-33-23-19-30-24-22(31-23)12-18-35(24)41(38,39)21-10-8-20(2)9-11-21/h8-12,18-19H,7,13-17H2,1-6H3,(H,31,33)(H,32,37)(H,34,36).

What are the key properties of tert-butyl N-[4-methyl-4-[[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]amino]carbamoyl]-1-propylcyclohexyl]carbamate?

tert-butyl N-[4-methyl-4-[[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]amino]carbamoyl]-1-propylcyclohexyl]carbamate has a molecular weight of 584.74 g/mol, XLogP of 5.06, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[4-methyl-4-[[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]amino]carbamoyl]-1-propylcyclohexyl]carbamate is sourced from PubChem (CID 137466244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).