tert-butyl N-[5-[[2-[(2R,5S)-2-(4-acetamidophenyl)-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]-3-methyl-2-pyridinyl]carbamate

C27H35N5O5 — CID 164752601

About tert-butyl N-[5-[[2-[(2R,5S)-2-(4-acetamidophenyl)-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]-3-methyl-2-pyridinyl]carbamate

tert-butyl N-[5-[[2-[(2R,5S)-2-(4-acetamidophenyl)-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]-3-methyl-2-pyridinyl]carbamate (PubChem CID 164752601) has the molecular formula C27H35N5O5 and a molecular weight of 509.61 g/mol. Its IUPAC name is tert-butyl N-[5-[[2-[(2R,5S)-2-(4-acetamidophenyl)-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]-3-methyl-2-pyridinyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[5-[[2-[(2R,5S)-2-(4-acetamidophenyl)-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]-3-methyl-2-pyridinyl]carbamate
• PubChem CID: 164752601
• Molecular Formula: C27H35N5O5
• Molecular Weight: 509.61 g/mol
• Exact Mass: 509.26
• IUPAC Name: tert-butyl N-[5-[[2-[(2R,5S)-2-(4-acetamidophenyl)-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]-3-methyl-2-pyridinyl]carbamate
• SMILES: CC(=O)Nc1ccc([C@H]2CC[C@H](C)CN2C(=O)C(=O)Nc2cnc(NC(=O)OC(C)(C)C)c(C)c2)cc1
• InChI: InChI=1S/C27H35N5O5/c1-16-7-12-22(19-8-10-20(11-9-19)29-18(3)33)32(15-16)25(35)24(34)30-21-13-17(2)23(28-14-21)31-26(36)37-27(4,5)6/h8-11,13-14,16,22H,7,12,15H2,1-6H3,(H,29,33)(H,30,34)(H,28,31,36)/t16-,22+/m0/s1
• InChIKey: MYFUYKYVUPPQSW-KSFYIVLOSA-N
• XLogP: 4.63
• TPSA: 129.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.61
LogP ≤ 5	4.63
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

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-[(2R,5S)-2-(4-acetamidophenyl)-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]-3-methyl-2-pyridinyl]carbamate?

The IUPAC name of tert-butyl N-[5-[[2-[(2R,5S)-2-(4-acetamidophenyl)-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]-3-methyl-2-pyridinyl]carbamate (CID 164752601) is tert-butyl N-[5-[[2-[(2R,5S)-2-(4-acetamidophenyl)-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]-3-methyl-2-pyridinyl]carbamate.

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

The canonical SMILES for tert-butyl N-[5-[[2-[(2R,5S)-2-(4-acetamidophenyl)-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]-3-methyl-2-pyridinyl]carbamate is CC(=O)Nc1ccc([C@H]2CC[C@H](C)CN2C(=O)C(=O)Nc2cnc(NC(=O)OC(C)(C)C)c(C)c2)cc1.

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

The InChIKey is MYFUYKYVUPPQSW-KSFYIVLOSA-N. The full InChI is InChI=1S/C27H35N5O5/c1-16-7-12-22(19-8-10-20(11-9-19)29-18(3)33)32(15-16)25(35)24(34)30-21-13-17(2)23(28-14-21)31-26(36)37-27(4,5)6/h8-11,13-14,16,22H,7,12,15H2,1-6H3,(H,29,33)(H,30,34)(H,28,31,36)/t16-,22+/m0/s1.

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

tert-butyl N-[5-[[2-[(2R,5S)-2-(4-acetamidophenyl)-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]-3-methyl-2-pyridinyl]carbamate has a molecular weight of 509.61 g/mol, XLogP of 4.63, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[5-[[2-[(2R,5S)-2-(4-acetamidophenyl)-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]-3-methyl-2-pyridinyl]carbamate is sourced from PubChem (CID 164752601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).