tert-butyl N-[3-(4-aminophenyl)-1-[[1-[(4-methoxyphenyl)methyl]-4-methyl-2-oxo-3-pyridinyl]amino]-1-oxopropan-2-yl]carbamate

C28H34N4O5 — CID 20674581

About tert-butyl N-[3-(4-aminophenyl)-1-[[1-[(4-methoxyphenyl)methyl]-4-methyl-2-oxo-3-pyridinyl]amino]-1-oxopropan-2-yl]carbamate

tert-butyl N-[3-(4-aminophenyl)-1-[[1-[(4-methoxyphenyl)methyl]-4-methyl-2-oxo-3-pyridinyl]amino]-1-oxopropan-2-yl]carbamate (PubChem CID 20674581) has the molecular formula C28H34N4O5 and a molecular weight of 506.60 g/mol. Its IUPAC name is tert-butyl N-[3-(4-aminophenyl)-1-[[1-[(4-methoxyphenyl)methyl]-4-methyl-2-oxo-3-pyridinyl]amino]-1-oxopropan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[3-(4-aminophenyl)-1-[[1-[(4-methoxyphenyl)methyl]-4-methyl-2-oxo-3-pyridinyl]amino]-1-oxopropan-2-yl]carbamate
• PubChem CID: 20674581
• Molecular Formula: C28H34N4O5
• Molecular Weight: 506.60 g/mol
• Exact Mass: 506.25
• IUPAC Name: tert-butyl N-[3-(4-aminophenyl)-1-[[1-[(4-methoxyphenyl)methyl]-4-methyl-2-oxo-3-pyridinyl]amino]-1-oxopropan-2-yl]carbamate
• SMILES: COc1ccc(Cn2ccc(C)c(NC(=O)C(Cc3ccc(N)cc3)NC(=O)OC(C)(C)C)c2=O)cc1
• InChI: InChI=1S/C28H34N4O5/c1-18-14-15-32(17-20-8-12-22(36-5)13-9-20)26(34)24(18)31-25(33)23(30-27(35)37-28(2,3)4)16-19-6-10-21(29)11-7-19/h6-15,23H,16-17,29H2,1-5H3,(H,30,35)(H,31,33)
• InChIKey: GNJDLHKFKYYTHA-UHFFFAOYSA-N
• XLogP: 3.87
• TPSA: 124.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.60
LogP ≤ 5	3.87
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-(4-aminophenyl)-1-[[1-[(4-methoxyphenyl)methyl]-4-methyl-2-oxo-3-pyridinyl]amino]-1-oxopropan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[3-(4-aminophenyl)-1-[[1-[(4-methoxyphenyl)methyl]-4-methyl-2-oxo-3-pyridinyl]amino]-1-oxopropan-2-yl]carbamate (CID 20674581) is tert-butyl N-[3-(4-aminophenyl)-1-[[1-[(4-methoxyphenyl)methyl]-4-methyl-2-oxo-3-pyridinyl]amino]-1-oxopropan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[3-(4-aminophenyl)-1-[[1-[(4-methoxyphenyl)methyl]-4-methyl-2-oxo-3-pyridinyl]amino]-1-oxopropan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[3-(4-aminophenyl)-1-[[1-[(4-methoxyphenyl)methyl]-4-methyl-2-oxo-3-pyridinyl]amino]-1-oxopropan-2-yl]carbamate is COc1ccc(Cn2ccc(C)c(NC(=O)C(Cc3ccc(N)cc3)NC(=O)OC(C)(C)C)c2=O)cc1.

What is the InChIKey of tert-butyl N-[3-(4-aminophenyl)-1-[[1-[(4-methoxyphenyl)methyl]-4-methyl-2-oxo-3-pyridinyl]amino]-1-oxopropan-2-yl]carbamate?

The InChIKey is GNJDLHKFKYYTHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N4O5/c1-18-14-15-32(17-20-8-12-22(36-5)13-9-20)26(34)24(18)31-25(33)23(30-27(35)37-28(2,3)4)16-19-6-10-21(29)11-7-19/h6-15,23H,16-17,29H2,1-5H3,(H,30,35)(H,31,33).

What are the key properties of tert-butyl N-[3-(4-aminophenyl)-1-[[1-[(4-methoxyphenyl)methyl]-4-methyl-2-oxo-3-pyridinyl]amino]-1-oxopropan-2-yl]carbamate?

tert-butyl N-[3-(4-aminophenyl)-1-[[1-[(4-methoxyphenyl)methyl]-4-methyl-2-oxo-3-pyridinyl]amino]-1-oxopropan-2-yl]carbamate has a molecular weight of 506.60 g/mol, XLogP of 3.87, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[3-(4-aminophenyl)-1-[[1-[(4-methoxyphenyl)methyl]-4-methyl-2-oxo-3-pyridinyl]amino]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 20674581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).