tert-butyl N-[1-[1-[(5,6-dioxocyclohexa-1,3-dien-1-yl)methylamino]-1-oxononan-4-yl]-6-oxo-2-phenylpyrimidin-5-yl]carbamate

C31H38N4O6 — CID 70239619

About tert-butyl N-[1-[1-[(5,6-dioxocyclohexa-1,3-dien-1-yl)methylamino]-1-oxononan-4-yl]-6-oxo-2-phenylpyrimidin-5-yl]carbamate

tert-butyl N-[1-[1-[(5,6-dioxocyclohexa-1,3-dien-1-yl)methylamino]-1-oxononan-4-yl]-6-oxo-2-phenylpyrimidin-5-yl]carbamate (PubChem CID 70239619) has the molecular formula C31H38N4O6 and a molecular weight of 562.67 g/mol. Its IUPAC name is tert-butyl N-[1-[1-[(5,6-dioxocyclohexa-1,3-dien-1-yl)methylamino]-1-oxononan-4-yl]-6-oxo-2-phenylpyrimidin-5-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[1-[(5,6-dioxocyclohexa-1,3-dien-1-yl)methylamino]-1-oxononan-4-yl]-6-oxo-2-phenylpyrimidin-5-yl]carbamate
• PubChem CID: 70239619
• Molecular Formula: C31H38N4O6
• Molecular Weight: 562.67 g/mol
• Exact Mass: 562.28
• IUPAC Name: tert-butyl N-[1-[1-[(5,6-dioxocyclohexa-1,3-dien-1-yl)methylamino]-1-oxononan-4-yl]-6-oxo-2-phenylpyrimidin-5-yl]carbamate
• SMILES: CCCCCC(CCC(=O)NCC1=CC=CC(=O)C1=O)n1c(-c2ccccc2)ncc(NC(=O)OC(C)(C)C)c1=O
• InChI: InChI=1S/C31H38N4O6/c1-5-6-8-15-23(17-18-26(37)32-19-22-14-11-16-25(36)27(22)38)35-28(21-12-9-7-10-13-21)33-20-24(29(35)39)34-30(40)41-31(2,3)4/h7,9-14,16,20,23H,5-6,8,15,17-19H2,1-4H3,(H,32,37)(H,34,40)
• InChIKey: OCNGVJGJLXNJKW-UHFFFAOYSA-N
• XLogP: 4.91
• TPSA: 136.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.67
LogP ≤ 5	4.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'chinone_2', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[1-[(5,6-dioxocyclohexa-1,3-dien-1-yl)methylamino]-1-oxononan-4-yl]-6-oxo-2-phenylpyrimidin-5-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[1-[(5,6-dioxocyclohexa-1,3-dien-1-yl)methylamino]-1-oxononan-4-yl]-6-oxo-2-phenylpyrimidin-5-yl]carbamate (CID 70239619) is tert-butyl N-[1-[1-[(5,6-dioxocyclohexa-1,3-dien-1-yl)methylamino]-1-oxononan-4-yl]-6-oxo-2-phenylpyrimidin-5-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[1-[(5,6-dioxocyclohexa-1,3-dien-1-yl)methylamino]-1-oxononan-4-yl]-6-oxo-2-phenylpyrimidin-5-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-[1-[(5,6-dioxocyclohexa-1,3-dien-1-yl)methylamino]-1-oxononan-4-yl]-6-oxo-2-phenylpyrimidin-5-yl]carbamate is CCCCCC(CCC(=O)NCC1=CC=CC(=O)C1=O)n1c(-c2ccccc2)ncc(NC(=O)OC(C)(C)C)c1=O.

What is the InChIKey of tert-butyl N-[1-[1-[(5,6-dioxocyclohexa-1,3-dien-1-yl)methylamino]-1-oxononan-4-yl]-6-oxo-2-phenylpyrimidin-5-yl]carbamate?

The InChIKey is OCNGVJGJLXNJKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38N4O6/c1-5-6-8-15-23(17-18-26(37)32-19-22-14-11-16-25(36)27(22)38)35-28(21-12-9-7-10-13-21)33-20-24(29(35)39)34-30(40)41-31(2,3)4/h7,9-14,16,20,23H,5-6,8,15,17-19H2,1-4H3,(H,32,37)(H,34,40).

What are the key properties of tert-butyl N-[1-[1-[(5,6-dioxocyclohexa-1,3-dien-1-yl)methylamino]-1-oxononan-4-yl]-6-oxo-2-phenylpyrimidin-5-yl]carbamate?

tert-butyl N-[1-[1-[(5,6-dioxocyclohexa-1,3-dien-1-yl)methylamino]-1-oxononan-4-yl]-6-oxo-2-phenylpyrimidin-5-yl]carbamate has a molecular weight of 562.67 g/mol, XLogP of 4.91, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[1-[(5,6-dioxocyclohexa-1,3-dien-1-yl)methylamino]-1-oxononan-4-yl]-6-oxo-2-phenylpyrimidin-5-yl]carbamate is sourced from PubChem (CID 70239619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).