tert-butyl N-[5-[[2-[(2S)-5,5-dimethyl-2-(4-sulfamoylphenyl)piperidin-1-yl]-2-oxoacetyl]amino]-3-methyl-2-pyridinyl]carbamate

C26H35N5O6S — CID 175637524

About tert-butyl N-[5-[[2-[(2S)-5,5-dimethyl-2-(4-sulfamoylphenyl)piperidin-1-yl]-2-oxoacetyl]amino]-3-methyl-2-pyridinyl]carbamate

tert-butyl N-[5-[[2-[(2S)-5,5-dimethyl-2-(4-sulfamoylphenyl)piperidin-1-yl]-2-oxoacetyl]amino]-3-methyl-2-pyridinyl]carbamate (PubChem CID 175637524) has the molecular formula C26H35N5O6S and a molecular weight of 545.66 g/mol. Its IUPAC name is tert-butyl N-[5-[[2-[(2S)-5,5-dimethyl-2-(4-sulfamoylphenyl)piperidin-1-yl]-2-oxoacetyl]amino]-3-methyl-2-pyridinyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[5-[[2-[(2S)-5,5-dimethyl-2-(4-sulfamoylphenyl)piperidin-1-yl]-2-oxoacetyl]amino]-3-methyl-2-pyridinyl]carbamate
• PubChem CID: 175637524
• Molecular Formula: C26H35N5O6S
• Molecular Weight: 545.66 g/mol
• Exact Mass: 545.23
• IUPAC Name: tert-butyl N-[5-[[2-[(2S)-5,5-dimethyl-2-(4-sulfamoylphenyl)piperidin-1-yl]-2-oxoacetyl]amino]-3-methyl-2-pyridinyl]carbamate
• SMILES: Cc1cc(NC(=O)C(=O)N2CC(C)(C)CC[C@H]2c2ccc(S(N)(=O)=O)cc2)cnc1NC(=O)OC(C)(C)C
• InChI: InChI=1S/C26H35N5O6S/c1-16-13-18(14-28-21(16)30-24(34)37-25(2,3)4)29-22(32)23(33)31-15-26(5,6)12-11-20(31)17-7-9-19(10-8-17)38(27,35)36/h7-10,13-14,20H,11-12,15H2,1-6H3,(H,29,32)(H2,27,35,36)(H,28,30,34)/t20-/m0/s1
• InChIKey: OEXAHOFSZYXJKF-FQEVSTJZSA-N
• XLogP: 3.71
• TPSA: 160.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.66
LogP ≤ 5	3.71
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-[[2-[(2S)-5,5-dimethyl-2-(4-sulfamoylphenyl)piperidin-1-yl]-2-oxoacetyl]amino]-3-methyl-2-pyridinyl]carbamate?

The IUPAC name of tert-butyl N-[5-[[2-[(2S)-5,5-dimethyl-2-(4-sulfamoylphenyl)piperidin-1-yl]-2-oxoacetyl]amino]-3-methyl-2-pyridinyl]carbamate (CID 175637524) is tert-butyl N-[5-[[2-[(2S)-5,5-dimethyl-2-(4-sulfamoylphenyl)piperidin-1-yl]-2-oxoacetyl]amino]-3-methyl-2-pyridinyl]carbamate.

What is the SMILES notation for tert-butyl N-[5-[[2-[(2S)-5,5-dimethyl-2-(4-sulfamoylphenyl)piperidin-1-yl]-2-oxoacetyl]amino]-3-methyl-2-pyridinyl]carbamate?

The canonical SMILES for tert-butyl N-[5-[[2-[(2S)-5,5-dimethyl-2-(4-sulfamoylphenyl)piperidin-1-yl]-2-oxoacetyl]amino]-3-methyl-2-pyridinyl]carbamate is Cc1cc(NC(=O)C(=O)N2CC(C)(C)CC[C@H]2c2ccc(S(N)(=O)=O)cc2)cnc1NC(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl N-[5-[[2-[(2S)-5,5-dimethyl-2-(4-sulfamoylphenyl)piperidin-1-yl]-2-oxoacetyl]amino]-3-methyl-2-pyridinyl]carbamate?

The InChIKey is OEXAHOFSZYXJKF-FQEVSTJZSA-N. The full InChI is InChI=1S/C26H35N5O6S/c1-16-13-18(14-28-21(16)30-24(34)37-25(2,3)4)29-22(32)23(33)31-15-26(5,6)12-11-20(31)17-7-9-19(10-8-17)38(27,35)36/h7-10,13-14,20H,11-12,15H2,1-6H3,(H,29,32)(H2,27,35,36)(H,28,30,34)/t20-/m0/s1.

What are the key properties of tert-butyl N-[5-[[2-[(2S)-5,5-dimethyl-2-(4-sulfamoylphenyl)piperidin-1-yl]-2-oxoacetyl]amino]-3-methyl-2-pyridinyl]carbamate?

tert-butyl N-[5-[[2-[(2S)-5,5-dimethyl-2-(4-sulfamoylphenyl)piperidin-1-yl]-2-oxoacetyl]amino]-3-methyl-2-pyridinyl]carbamate has a molecular weight of 545.66 g/mol, XLogP of 3.71, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[5-[[2-[(2S)-5,5-dimethyl-2-(4-sulfamoylphenyl)piperidin-1-yl]-2-oxoacetyl]amino]-3-methyl-2-pyridinyl]carbamate is sourced from PubChem (CID 175637524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).