tert-butyl N-[5-[[2-[2-(6-acetamido-3-pyridinyl)-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]-3-ethyl-2-pyridinyl]carbamate

C27H36N6O5 — CID 164751086

About tert-butyl N-[5-[[2-[2-(6-acetamido-3-pyridinyl)-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]-3-ethyl-2-pyridinyl]carbamate

tert-butyl N-[5-[[2-[2-(6-acetamido-3-pyridinyl)-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]-3-ethyl-2-pyridinyl]carbamate (PubChem CID 164751086) has the molecular formula C27H36N6O5 and a molecular weight of 524.62 g/mol. Its IUPAC name is tert-butyl N-[5-[[2-[2-(6-acetamido-3-pyridinyl)-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]-3-ethyl-2-pyridinyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[5-[[2-[2-(6-acetamido-3-pyridinyl)-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]-3-ethyl-2-pyridinyl]carbamate
• PubChem CID: 164751086
• Molecular Formula: C27H36N6O5
• Molecular Weight: 524.62 g/mol
• Exact Mass: 524.27
• IUPAC Name: tert-butyl N-[5-[[2-[2-(6-acetamido-3-pyridinyl)-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]-3-ethyl-2-pyridinyl]carbamate
• SMILES: CCc1cc(NC(=O)C(=O)N2CC(C)CCC2c2ccc(NC(C)=O)nc2)cnc1NC(=O)OC(C)(C)C
• InChI: InChI=1S/C27H36N6O5/c1-7-18-12-20(14-29-23(18)32-26(37)38-27(4,5)6)31-24(35)25(36)33-15-16(2)8-10-21(33)19-9-11-22(28-13-19)30-17(3)34/h9,11-14,16,21H,7-8,10,15H2,1-6H3,(H,31,35)(H,28,30,34)(H,29,32,37)
• InChIKey: UKNWCQADXFHOEE-UHFFFAOYSA-N
• XLogP: 4.28
• TPSA: 142.62 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.62
LogP ≤ 5	4.28
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-[2-(6-acetamido-3-pyridinyl)-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]-3-ethyl-2-pyridinyl]carbamate?

The IUPAC name of tert-butyl N-[5-[[2-[2-(6-acetamido-3-pyridinyl)-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]-3-ethyl-2-pyridinyl]carbamate (CID 164751086) is tert-butyl N-[5-[[2-[2-(6-acetamido-3-pyridinyl)-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]-3-ethyl-2-pyridinyl]carbamate.

What is the SMILES notation for tert-butyl N-[5-[[2-[2-(6-acetamido-3-pyridinyl)-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]-3-ethyl-2-pyridinyl]carbamate?

The canonical SMILES for tert-butyl N-[5-[[2-[2-(6-acetamido-3-pyridinyl)-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]-3-ethyl-2-pyridinyl]carbamate is CCc1cc(NC(=O)C(=O)N2CC(C)CCC2c2ccc(NC(C)=O)nc2)cnc1NC(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl N-[5-[[2-[2-(6-acetamido-3-pyridinyl)-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]-3-ethyl-2-pyridinyl]carbamate?

The InChIKey is UKNWCQADXFHOEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N6O5/c1-7-18-12-20(14-29-23(18)32-26(37)38-27(4,5)6)31-24(35)25(36)33-15-16(2)8-10-21(33)19-9-11-22(28-13-19)30-17(3)34/h9,11-14,16,21H,7-8,10,15H2,1-6H3,(H,31,35)(H,28,30,34)(H,29,32,37).

What are the key properties of tert-butyl N-[5-[[2-[2-(6-acetamido-3-pyridinyl)-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]-3-ethyl-2-pyridinyl]carbamate?

tert-butyl N-[5-[[2-[2-(6-acetamido-3-pyridinyl)-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]-3-ethyl-2-pyridinyl]carbamate has a molecular weight of 524.62 g/mol, XLogP of 4.28, 5 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-[2-(6-acetamido-3-pyridinyl)-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]-3-ethyl-2-pyridinyl]carbamate is sourced from PubChem (CID 164751086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).