tert-butyl N-[3-[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)ethylideneamino]propyl]-N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-C-pyrazol-1-ylcarbonimidoyl]carbamate

C27H41N5O6 — CID 163756866

About tert-butyl N-[3-[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)ethylideneamino]propyl]-N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-C-pyrazol-1-ylcarbonimidoyl]carbamate

tert-butyl N-[3-[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)ethylideneamino]propyl]-N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-C-pyrazol-1-ylcarbonimidoyl]carbamate (PubChem CID 163756866) has the molecular formula C27H41N5O6 and a molecular weight of 531.65 g/mol. Its IUPAC name is tert-butyl N-[3-[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)ethylideneamino]propyl]-N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-C-pyrazol-1-ylcarbonimidoyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[3-[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)ethylideneamino]propyl]-N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-C-pyrazol-1-ylcarbonimidoyl]carbamate
• PubChem CID: 163756866
• Molecular Formula: C27H41N5O6
• Molecular Weight: 531.65 g/mol
• Exact Mass: 531.31
• IUPAC Name: tert-butyl N-[3-[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)ethylideneamino]propyl]-N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-C-pyrazol-1-ylcarbonimidoyl]carbamate
• SMILES: C/C(=N\CCCN(C(=O)OC(C)(C)C)C(=NC(=O)OC(C)(C)C)n1cccn1)C1=C(O)CC(C)(C)CC1=O
• InChI: InChI=1S/C27H41N5O6/c1-18(21-19(33)16-27(8,9)17-20(21)34)28-12-10-14-31(24(36)38-26(5,6)7)22(32-15-11-13-29-32)30-23(35)37-25(2,3)4/h11,13,15,33H,10,12,14,16-17H2,1-9H3/b28-18+,30-22?
• InChIKey: LHSSLPBKIGSASV-ZQHMEEQLSA-N
• XLogP: 5.31
• TPSA: 135.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.65
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)ethylideneamino]propyl]-N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-C-pyrazol-1-ylcarbonimidoyl]carbamate?

The IUPAC name of tert-butyl N-[3-[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)ethylideneamino]propyl]-N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-C-pyrazol-1-ylcarbonimidoyl]carbamate (CID 163756866) is tert-butyl N-[3-[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)ethylideneamino]propyl]-N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-C-pyrazol-1-ylcarbonimidoyl]carbamate.

What is the SMILES notation for tert-butyl N-[3-[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)ethylideneamino]propyl]-N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-C-pyrazol-1-ylcarbonimidoyl]carbamate?

The canonical SMILES for tert-butyl N-[3-[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)ethylideneamino]propyl]-N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-C-pyrazol-1-ylcarbonimidoyl]carbamate is C/C(=N\CCCN(C(=O)OC(C)(C)C)C(=NC(=O)OC(C)(C)C)n1cccn1)C1=C(O)CC(C)(C)CC1=O.

What is the InChIKey of tert-butyl N-[3-[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)ethylideneamino]propyl]-N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-C-pyrazol-1-ylcarbonimidoyl]carbamate?

The InChIKey is LHSSLPBKIGSASV-ZQHMEEQLSA-N. The full InChI is InChI=1S/C27H41N5O6/c1-18(21-19(33)16-27(8,9)17-20(21)34)28-12-10-14-31(24(36)38-26(5,6)7)22(32-15-11-13-29-32)30-23(35)37-25(2,3)4/h11,13,15,33H,10,12,14,16-17H2,1-9H3/b28-18+,30-22?.

What are the key properties of tert-butyl N-[3-[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)ethylideneamino]propyl]-N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-C-pyrazol-1-ylcarbonimidoyl]carbamate?

tert-butyl N-[3-[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)ethylideneamino]propyl]-N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-C-pyrazol-1-ylcarbonimidoyl]carbamate has a molecular weight of 531.65 g/mol, XLogP of 5.31, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[3-[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)ethylideneamino]propyl]-N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-C-pyrazol-1-ylcarbonimidoyl]carbamate is sourced from PubChem (CID 163756866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).