tert-butyl N-[3-ethyl-4-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]carbamate;tert-butyl N-[3-ethyl-4-[[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]amino]carbamoyl]cyclopentyl]carbamate

C52H66N12O9S2 — CID 161450966

About tert-butyl N-[3-ethyl-4-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]carbamate;tert-butyl N-[3-ethyl-4-[[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]amino]carbamoyl]cyclopentyl]carbamate

tert-butyl N-[3-ethyl-4-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]carbamate;tert-butyl N-[3-ethyl-4-[[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]amino]carbamoyl]cyclopentyl]carbamate (PubChem CID 161450966) has the molecular formula C52H66N12O9S2 and a molecular weight of 1067.31 g/mol. Its IUPAC name is tert-butyl N-[3-ethyl-4-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]carbamate;tert-butyl N-[3-ethyl-4-[[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]amino]carbamoyl]cyclopentyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[3-ethyl-4-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]carbamate;tert-butyl N-[3-ethyl-4-[[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]amino]carbamoyl]cyclopentyl]carbamate
• PubChem CID: 161450966
• Molecular Formula: C52H66N12O9S2
• Molecular Weight: 1067.31 g/mol
• Exact Mass: 1066.45
• IUPAC Name: tert-butyl N-[3-ethyl-4-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]carbamate;tert-butyl N-[3-ethyl-4-[[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]amino]carbamoyl]cyclopentyl]carbamate
• SMILES: CCC1CC(NC(=O)OC(C)(C)C)CC1C(=O)NNc1cnc2c(ccn2S(=O)(=O)c2ccc(C)cc2)n1.CCC1CC(NC(=O)OC(C)(C)C)CC1c1nnc2cnc3c(ccn3S(=O)(=O)c3ccc(C)cc3)n12
• InChI: InChI=1S/C26H34N6O5S.C26H32N6O4S/c1-6-17-13-18(28-25(34)37-26(3,4)5)14-20(17)24(33)31-30-22-15-27-23-21(29-22)11-12-32(23)38(35,36)19-9-7-16(2)8-10-19;1-6-17-13-18(28-25(33)36-26(3,4)5)14-20(17)23-30-29-22-15-27-24-21(32(22)23)11-12-31(24)37(34,35)19-9-7-16(2)8-10-19/h7-12,15,17-18,20H,6,13-14H2,1-5H3,(H,28,34)(H,29,30)(H,31,33);7-12,15,17-18,20H,6,13-14H2,1-5H3,(H,28,33)
• InChIKey: WANGMYMYPSZXAT-UHFFFAOYSA-N
• XLogP: 8.17
• TPSA: 264.79 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 18
• Rotatable Bonds: 12
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1067.31
LogP ≤ 5	8.17
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	18

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-[3-ethyl-4-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]carbamate;tert-butyl N-[3-ethyl-4-[[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]amino]carbamoyl]cyclopentyl]carbamate?

The IUPAC name of tert-butyl N-[3-ethyl-4-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]carbamate;tert-butyl N-[3-ethyl-4-[[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]amino]carbamoyl]cyclopentyl]carbamate (CID 161450966) is tert-butyl N-[3-ethyl-4-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]carbamate;tert-butyl N-[3-ethyl-4-[[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]amino]carbamoyl]cyclopentyl]carbamate.

What is the SMILES notation for tert-butyl N-[3-ethyl-4-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]carbamate;tert-butyl N-[3-ethyl-4-[[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]amino]carbamoyl]cyclopentyl]carbamate?

The canonical SMILES for tert-butyl N-[3-ethyl-4-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]carbamate;tert-butyl N-[3-ethyl-4-[[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]amino]carbamoyl]cyclopentyl]carbamate is CCC1CC(NC(=O)OC(C)(C)C)CC1C(=O)NNc1cnc2c(ccn2S(=O)(=O)c2ccc(C)cc2)n1.CCC1CC(NC(=O)OC(C)(C)C)CC1c1nnc2cnc3c(ccn3S(=O)(=O)c3ccc(C)cc3)n12.

What is the InChIKey of tert-butyl N-[3-ethyl-4-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]carbamate;tert-butyl N-[3-ethyl-4-[[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]amino]carbamoyl]cyclopentyl]carbamate?

The InChIKey is WANGMYMYPSZXAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N6O5S.C26H32N6O4S/c1-6-17-13-18(28-25(34)37-26(3,4)5)14-20(17)24(33)31-30-22-15-27-23-21(29-22)11-12-32(23)38(35,36)19-9-7-16(2)8-10-19;1-6-17-13-18(28-25(33)36-26(3,4)5)14-20(17)23-30-29-22-15-27-24-21(32(22)23)11-12-31(24)37(34,35)19-9-7-16(2)8-10-19/h7-12,15,17-18,20H,6,13-14H2,1-5H3,(H,28,34)(H,29,30)(H,31,33);7-12,15,17-18,20H,6,13-14H2,1-5H3,(H,28,33).

What are the key properties of tert-butyl N-[3-ethyl-4-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]carbamate;tert-butyl N-[3-ethyl-4-[[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]amino]carbamoyl]cyclopentyl]carbamate?

tert-butyl N-[3-ethyl-4-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]carbamate;tert-butyl N-[3-ethyl-4-[[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]amino]carbamoyl]cyclopentyl]carbamate has a molecular weight of 1067.31 g/mol, XLogP of 8.17, 12 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[3-ethyl-4-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]carbamate;tert-butyl N-[3-ethyl-4-[[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]amino]carbamoyl]cyclopentyl]carbamate is sourced from PubChem (CID 161450966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).