N-[3-amino-2-hydroxy-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methylheptyl]-2-cyclohexyloxy-2-methylpropanamide

C30H52N2O6 — CID 68575790

About N-[3-amino-2-hydroxy-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methylheptyl]-2-cyclohexyloxy-2-methylpropanamide

N-[3-amino-2-hydroxy-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methylheptyl]-2-cyclohexyloxy-2-methylpropanamide (PubChem CID 68575790) has the molecular formula C30H52N2O6 and a molecular weight of 536.75 g/mol. Its IUPAC name is N-[3-amino-2-hydroxy-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methylheptyl]-2-cyclohexyloxy-2-methylpropanamide.

Molecular Properties

• Compound Name: N-[3-amino-2-hydroxy-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methylheptyl]-2-cyclohexyloxy-2-methylpropanamide
• PubChem CID: 68575790
• Molecular Formula: C30H52N2O6
• Molecular Weight: 536.75 g/mol
• Exact Mass: 536.38
• IUPAC Name: N-[3-amino-2-hydroxy-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methylheptyl]-2-cyclohexyloxy-2-methylpropanamide
• SMILES: COCCCOc1cc(CC(CC(N)C(O)CNC(=O)C(C)(C)OC2CCCCC2)C(C)C)ccc1OC
• InChI: InChI=1S/C30H52N2O6/c1-21(2)23(17-22-13-14-27(36-6)28(18-22)37-16-10-15-35-5)19-25(31)26(33)20-32-29(34)30(3,4)38-24-11-8-7-9-12-24/h13-14,18,21,23-26,33H,7-12,15-17,19-20,31H2,1-6H3,(H,32,34)
• InChIKey: KWKHCYBBYUJUSG-UHFFFAOYSA-N
• XLogP: 4.25
• TPSA: 112.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 17
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.75
LogP ≤ 5	4.25
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-amino-2-hydroxy-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methylheptyl]-2-cyclohexyloxy-2-methylpropanamide?

The IUPAC name of N-[3-amino-2-hydroxy-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methylheptyl]-2-cyclohexyloxy-2-methylpropanamide (CID 68575790) is N-[3-amino-2-hydroxy-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methylheptyl]-2-cyclohexyloxy-2-methylpropanamide.

What is the SMILES notation for N-[3-amino-2-hydroxy-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methylheptyl]-2-cyclohexyloxy-2-methylpropanamide?

The canonical SMILES for N-[3-amino-2-hydroxy-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methylheptyl]-2-cyclohexyloxy-2-methylpropanamide is COCCCOc1cc(CC(CC(N)C(O)CNC(=O)C(C)(C)OC2CCCCC2)C(C)C)ccc1OC.

What is the InChIKey of N-[3-amino-2-hydroxy-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methylheptyl]-2-cyclohexyloxy-2-methylpropanamide?

The InChIKey is KWKHCYBBYUJUSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H52N2O6/c1-21(2)23(17-22-13-14-27(36-6)28(18-22)37-16-10-15-35-5)19-25(31)26(33)20-32-29(34)30(3,4)38-24-11-8-7-9-12-24/h13-14,18,21,23-26,33H,7-12,15-17,19-20,31H2,1-6H3,(H,32,34).

What are the key properties of N-[3-amino-2-hydroxy-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methylheptyl]-2-cyclohexyloxy-2-methylpropanamide?

N-[3-amino-2-hydroxy-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methylheptyl]-2-cyclohexyloxy-2-methylpropanamide has a molecular weight of 536.75 g/mol, XLogP of 4.25, 17 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-amino-2-hydroxy-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methylheptyl]-2-cyclohexyloxy-2-methylpropanamide is sourced from PubChem (CID 68575790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).