tert-butyl N-[3-[2-[1-tert-butyl-5-[[N-[(Z)-prop-1-enyl]-C-prop-1-en-2-ylcarbonimidoyl]amino]pyrazol-3-yl]ethyl]-4-methylphenyl]carbamate

C28H41N5O2 — CID 156752044

About tert-butyl N-[3-[2-[1-tert-butyl-5-[[N-[(Z)-prop-1-enyl]-C-prop-1-en-2-ylcarbonimidoyl]amino]pyrazol-3-yl]ethyl]-4-methylphenyl]carbamate

tert-butyl N-[3-[2-[1-tert-butyl-5-[[N-[(Z)-prop-1-enyl]-C-prop-1-en-2-ylcarbonimidoyl]amino]pyrazol-3-yl]ethyl]-4-methylphenyl]carbamate (PubChem CID 156752044) has the molecular formula C28H41N5O2 and a molecular weight of 479.67 g/mol. Its IUPAC name is tert-butyl N-[3-[2-[1-tert-butyl-5-[[N-[(Z)-prop-1-enyl]-C-prop-1-en-2-ylcarbonimidoyl]amino]pyrazol-3-yl]ethyl]-4-methylphenyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[3-[2-[1-tert-butyl-5-[[N-[(Z)-prop-1-enyl]-C-prop-1-en-2-ylcarbonimidoyl]amino]pyrazol-3-yl]ethyl]-4-methylphenyl]carbamate
• PubChem CID: 156752044
• Molecular Formula: C28H41N5O2
• Molecular Weight: 479.67 g/mol
• Exact Mass: 479.33
• IUPAC Name: tert-butyl N-[3-[2-[1-tert-butyl-5-[[N-[(Z)-prop-1-enyl]-C-prop-1-en-2-ylcarbonimidoyl]amino]pyrazol-3-yl]ethyl]-4-methylphenyl]carbamate
• SMILES: C=C(C)/C(=N\C=C/C)Nc1cc(CCc2cc(NC(=O)OC(C)(C)C)ccc2C)nn1C(C)(C)C
• InChI: InChI=1S/C28H41N5O2/c1-11-16-29-25(19(2)3)31-24-18-23(32-33(24)27(5,6)7)15-13-21-17-22(14-12-20(21)4)30-26(34)35-28(8,9)10/h11-12,14,16-18H,2,13,15H2,1,3-10H3,(H,29,31)(H,30,34)/b16-11-
• InChIKey: UDVCLUFIFNSQCN-WJDWOHSUSA-N
• XLogP: 7.00
• TPSA: 80.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	479.67
LogP ≤ 5	7.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[2-[1-tert-butyl-5-[[N-[(Z)-prop-1-enyl]-C-prop-1-en-2-ylcarbonimidoyl]amino]pyrazol-3-yl]ethyl]-4-methylphenyl]carbamate?

The IUPAC name of tert-butyl N-[3-[2-[1-tert-butyl-5-[[N-[(Z)-prop-1-enyl]-C-prop-1-en-2-ylcarbonimidoyl]amino]pyrazol-3-yl]ethyl]-4-methylphenyl]carbamate (CID 156752044) is tert-butyl N-[3-[2-[1-tert-butyl-5-[[N-[(Z)-prop-1-enyl]-C-prop-1-en-2-ylcarbonimidoyl]amino]pyrazol-3-yl]ethyl]-4-methylphenyl]carbamate.

What is the SMILES notation for tert-butyl N-[3-[2-[1-tert-butyl-5-[[N-[(Z)-prop-1-enyl]-C-prop-1-en-2-ylcarbonimidoyl]amino]pyrazol-3-yl]ethyl]-4-methylphenyl]carbamate?

The canonical SMILES for tert-butyl N-[3-[2-[1-tert-butyl-5-[[N-[(Z)-prop-1-enyl]-C-prop-1-en-2-ylcarbonimidoyl]amino]pyrazol-3-yl]ethyl]-4-methylphenyl]carbamate is C=C(C)/C(=N\C=C/C)Nc1cc(CCc2cc(NC(=O)OC(C)(C)C)ccc2C)nn1C(C)(C)C.

What is the InChIKey of tert-butyl N-[3-[2-[1-tert-butyl-5-[[N-[(Z)-prop-1-enyl]-C-prop-1-en-2-ylcarbonimidoyl]amino]pyrazol-3-yl]ethyl]-4-methylphenyl]carbamate?

The InChIKey is UDVCLUFIFNSQCN-WJDWOHSUSA-N. The full InChI is InChI=1S/C28H41N5O2/c1-11-16-29-25(19(2)3)31-24-18-23(32-33(24)27(5,6)7)15-13-21-17-22(14-12-20(21)4)30-26(34)35-28(8,9)10/h11-12,14,16-18H,2,13,15H2,1,3-10H3,(H,29,31)(H,30,34)/b16-11-.

What are the key properties of tert-butyl N-[3-[2-[1-tert-butyl-5-[[N-[(Z)-prop-1-enyl]-C-prop-1-en-2-ylcarbonimidoyl]amino]pyrazol-3-yl]ethyl]-4-methylphenyl]carbamate?

tert-butyl N-[3-[2-[1-tert-butyl-5-[[N-[(Z)-prop-1-enyl]-C-prop-1-en-2-ylcarbonimidoyl]amino]pyrazol-3-yl]ethyl]-4-methylphenyl]carbamate has a molecular weight of 479.67 g/mol, XLogP of 7.00, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[3-[2-[1-tert-butyl-5-[[N-[(Z)-prop-1-enyl]-C-prop-1-en-2-ylcarbonimidoyl]amino]pyrazol-3-yl]ethyl]-4-methylphenyl]carbamate is sourced from PubChem (CID 156752044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).