N-[(2S)-2-[(1R,3aS,4E)-4-[(2Z)-2-(3-hydroxy-2-methylidenecyclohexylidene)ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propoxy]-N,2,2-trimethylpropanamide

C28H45NO3 — CID 143259306

About N-[(2S)-2-[(1R,3aS,4E)-4-[(2Z)-2-(3-hydroxy-2-methylidenecyclohexylidene)ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propoxy]-N,2,2-trimethylpropanamide

N-[(2S)-2-[(1R,3aS,4E)-4-[(2Z)-2-(3-hydroxy-2-methylidenecyclohexylidene)ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propoxy]-N,2,2-trimethylpropanamide (PubChem CID 143259306) has the molecular formula C28H45NO3 and a molecular weight of 443.67 g/mol. Its IUPAC name is N-[(2S)-2-[(1R,3aS,4E)-4-[(2Z)-2-(3-hydroxy-2-methylidenecyclohexylidene)ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propoxy]-N,2,2-trimethylpropanamide.

Molecular Properties

• Compound Name: N-[(2S)-2-[(1R,3aS,4E)-4-[(2Z)-2-(3-hydroxy-2-methylidenecyclohexylidene)ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propoxy]-N,2,2-trimethylpropanamide
• PubChem CID: 143259306
• Molecular Formula: C28H45NO3
• Molecular Weight: 443.67 g/mol
• Exact Mass: 443.34
• IUPAC Name: N-[(2S)-2-[(1R,3aS,4E)-4-[(2Z)-2-(3-hydroxy-2-methylidenecyclohexylidene)ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propoxy]-N,2,2-trimethylpropanamide
• SMILES: C=C1/C(=C\C=C2/CCCC3(C)[C@@H]([C@H](C)CON(C)C(=O)C(C)(C)C)CC[C@@H]23)CCCC1O
• InChI: InChI=1S/C28H45NO3/c1-19(18-32-29(7)26(31)27(3,4)5)23-15-16-24-22(11-9-17-28(23,24)6)14-13-21-10-8-12-25(30)20(21)2/h13-14,19,23-25,30H,2,8-12,15-18H2,1,3-7H3/b21-13-,22-14+/t19-,23-,24+,25?,28?/m1/s1
• InChIKey: YHGNPUYBLIMMGD-OILRJGQUSA-N
• XLogP: 6.23
• TPSA: 49.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	443.67
LogP ≤ 5	6.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-[(1R,3aS,4E)-4-[(2Z)-2-(3-hydroxy-2-methylidenecyclohexylidene)ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propoxy]-N,2,2-trimethylpropanamide?

The IUPAC name of N-[(2S)-2-[(1R,3aS,4E)-4-[(2Z)-2-(3-hydroxy-2-methylidenecyclohexylidene)ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propoxy]-N,2,2-trimethylpropanamide (CID 143259306) is N-[(2S)-2-[(1R,3aS,4E)-4-[(2Z)-2-(3-hydroxy-2-methylidenecyclohexylidene)ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propoxy]-N,2,2-trimethylpropanamide.

What is the SMILES notation for N-[(2S)-2-[(1R,3aS,4E)-4-[(2Z)-2-(3-hydroxy-2-methylidenecyclohexylidene)ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propoxy]-N,2,2-trimethylpropanamide?

The canonical SMILES for N-[(2S)-2-[(1R,3aS,4E)-4-[(2Z)-2-(3-hydroxy-2-methylidenecyclohexylidene)ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propoxy]-N,2,2-trimethylpropanamide is C=C1/C(=C\C=C2/CCCC3(C)[C@@H]([C@H](C)CON(C)C(=O)C(C)(C)C)CC[C@@H]23)CCCC1O.

What is the InChIKey of N-[(2S)-2-[(1R,3aS,4E)-4-[(2Z)-2-(3-hydroxy-2-methylidenecyclohexylidene)ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propoxy]-N,2,2-trimethylpropanamide?

The InChIKey is YHGNPUYBLIMMGD-OILRJGQUSA-N. The full InChI is InChI=1S/C28H45NO3/c1-19(18-32-29(7)26(31)27(3,4)5)23-15-16-24-22(11-9-17-28(23,24)6)14-13-21-10-8-12-25(30)20(21)2/h13-14,19,23-25,30H,2,8-12,15-18H2,1,3-7H3/b21-13-,22-14+/t19-,23-,24+,25?,28?/m1/s1.

What are the key properties of N-[(2S)-2-[(1R,3aS,4E)-4-[(2Z)-2-(3-hydroxy-2-methylidenecyclohexylidene)ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propoxy]-N,2,2-trimethylpropanamide?

N-[(2S)-2-[(1R,3aS,4E)-4-[(2Z)-2-(3-hydroxy-2-methylidenecyclohexylidene)ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propoxy]-N,2,2-trimethylpropanamide has a molecular weight of 443.67 g/mol, XLogP of 6.23, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-2-[(1R,3aS,4E)-4-[(2Z)-2-(3-hydroxy-2-methylidenecyclohexylidene)ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propoxy]-N,2,2-trimethylpropanamide is sourced from PubChem (CID 143259306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).