N-[(Z)-1-amino-3-[(2-hydroxy-2-methylpropyl)amino]prop-2-enylidene]-3-cyclohexyl-2-[3-(2-methoxyphenoxy)-5-oxo-2H-pyrrol-1-yl]propanamide

C27H38N4O5 — CID 143878609

About N-[(Z)-1-amino-3-[(2-hydroxy-2-methylpropyl)amino]prop-2-enylidene]-3-cyclohexyl-2-[3-(2-methoxyphenoxy)-5-oxo-2H-pyrrol-1-yl]propanamide

N-[(Z)-1-amino-3-[(2-hydroxy-2-methylpropyl)amino]prop-2-enylidene]-3-cyclohexyl-2-[3-(2-methoxyphenoxy)-5-oxo-2H-pyrrol-1-yl]propanamide (PubChem CID 143878609) has the molecular formula C27H38N4O5 and a molecular weight of 498.62 g/mol. Its IUPAC name is N-[(Z)-1-amino-3-[(2-hydroxy-2-methylpropyl)amino]prop-2-enylidene]-3-cyclohexyl-2-[3-(2-methoxyphenoxy)-5-oxo-2H-pyrrol-1-yl]propanamide.

Molecular Properties

• Compound Name: N-[(Z)-1-amino-3-[(2-hydroxy-2-methylpropyl)amino]prop-2-enylidene]-3-cyclohexyl-2-[3-(2-methoxyphenoxy)-5-oxo-2H-pyrrol-1-yl]propanamide
• PubChem CID: 143878609
• Molecular Formula: C27H38N4O5
• Molecular Weight: 498.62 g/mol
• Exact Mass: 498.28
• IUPAC Name: N-[(Z)-1-amino-3-[(2-hydroxy-2-methylpropyl)amino]prop-2-enylidene]-3-cyclohexyl-2-[3-(2-methoxyphenoxy)-5-oxo-2H-pyrrol-1-yl]propanamide
• SMILES: COc1ccccc1OC1=CC(=O)N(C(CC2CCCCC2)C(=O)/N=C(N)/C=C\NCC(C)(C)O)C1
• InChI: InChI=1S/C27H38N4O5/c1-27(2,34)18-29-14-13-24(28)30-26(33)21(15-19-9-5-4-6-10-19)31-17-20(16-25(31)32)36-23-12-8-7-11-22(23)35-3/h7-8,11-14,16,19,21,29,34H,4-6,9-10,15,17-18H2,1-3H3,(H2,28,30,33)/b14-13-
• InChIKey: CGFIVSBKINROOZ-YPKPFQOOSA-N
• XLogP: 2.90
• TPSA: 126.48 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	498.62
LogP ≤ 5	2.90
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

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 N-[(Z)-1-amino-3-[(2-hydroxy-2-methylpropyl)amino]prop-2-enylidene]-3-cyclohexyl-2-[3-(2-methoxyphenoxy)-5-oxo-2H-pyrrol-1-yl]propanamide?

The IUPAC name of N-[(Z)-1-amino-3-[(2-hydroxy-2-methylpropyl)amino]prop-2-enylidene]-3-cyclohexyl-2-[3-(2-methoxyphenoxy)-5-oxo-2H-pyrrol-1-yl]propanamide (CID 143878609) is N-[(Z)-1-amino-3-[(2-hydroxy-2-methylpropyl)amino]prop-2-enylidene]-3-cyclohexyl-2-[3-(2-methoxyphenoxy)-5-oxo-2H-pyrrol-1-yl]propanamide.

What is the SMILES notation for N-[(Z)-1-amino-3-[(2-hydroxy-2-methylpropyl)amino]prop-2-enylidene]-3-cyclohexyl-2-[3-(2-methoxyphenoxy)-5-oxo-2H-pyrrol-1-yl]propanamide?

The canonical SMILES for N-[(Z)-1-amino-3-[(2-hydroxy-2-methylpropyl)amino]prop-2-enylidene]-3-cyclohexyl-2-[3-(2-methoxyphenoxy)-5-oxo-2H-pyrrol-1-yl]propanamide is COc1ccccc1OC1=CC(=O)N(C(CC2CCCCC2)C(=O)/N=C(N)/C=C\NCC(C)(C)O)C1.

What is the InChIKey of N-[(Z)-1-amino-3-[(2-hydroxy-2-methylpropyl)amino]prop-2-enylidene]-3-cyclohexyl-2-[3-(2-methoxyphenoxy)-5-oxo-2H-pyrrol-1-yl]propanamide?

The InChIKey is CGFIVSBKINROOZ-YPKPFQOOSA-N. The full InChI is InChI=1S/C27H38N4O5/c1-27(2,34)18-29-14-13-24(28)30-26(33)21(15-19-9-5-4-6-10-19)31-17-20(16-25(31)32)36-23-12-8-7-11-22(23)35-3/h7-8,11-14,16,19,21,29,34H,4-6,9-10,15,17-18H2,1-3H3,(H2,28,30,33)/b14-13-.

What are the key properties of N-[(Z)-1-amino-3-[(2-hydroxy-2-methylpropyl)amino]prop-2-enylidene]-3-cyclohexyl-2-[3-(2-methoxyphenoxy)-5-oxo-2H-pyrrol-1-yl]propanamide?

N-[(Z)-1-amino-3-[(2-hydroxy-2-methylpropyl)amino]prop-2-enylidene]-3-cyclohexyl-2-[3-(2-methoxyphenoxy)-5-oxo-2H-pyrrol-1-yl]propanamide has a molecular weight of 498.62 g/mol, XLogP of 2.90, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-1-amino-3-[(2-hydroxy-2-methylpropyl)amino]prop-2-enylidene]-3-cyclohexyl-2-[3-(2-methoxyphenoxy)-5-oxo-2H-pyrrol-1-yl]propanamide is sourced from PubChem (CID 143878609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).