N-[(2S,3S,5S)-3-amino-2-hydroxy-5-[[3-(3-methoxypropoxy)-4-phenylphenyl]methyl]-6-methylheptyl]-2,2-dimethylhexanamide

C33H52N2O4 — CID 11562918

About N-[(2S,3S,5S)-3-amino-2-hydroxy-5-[[3-(3-methoxypropoxy)-4-phenylphenyl]methyl]-6-methylheptyl]-2,2-dimethylhexanamide

N-[(2S,3S,5S)-3-amino-2-hydroxy-5-[[3-(3-methoxypropoxy)-4-phenylphenyl]methyl]-6-methylheptyl]-2,2-dimethylhexanamide (PubChem CID 11562918) has the molecular formula C33H52N2O4 and a molecular weight of 540.79 g/mol. Its IUPAC name is N-[(2S,3S,5S)-3-amino-2-hydroxy-5-[[3-(3-methoxypropoxy)-4-phenylphenyl]methyl]-6-methylheptyl]-2,2-dimethylhexanamide.

Molecular Properties

• Compound Name: N-[(2S,3S,5S)-3-amino-2-hydroxy-5-[[3-(3-methoxypropoxy)-4-phenylphenyl]methyl]-6-methylheptyl]-2,2-dimethylhexanamide
• PubChem CID: 11562918
• Molecular Formula: C33H52N2O4
• Molecular Weight: 540.79 g/mol
• Exact Mass: 540.39
• IUPAC Name: N-[(2S,3S,5S)-3-amino-2-hydroxy-5-[[3-(3-methoxypropoxy)-4-phenylphenyl]methyl]-6-methylheptyl]-2,2-dimethylhexanamide
• SMILES: CCCCC(C)(C)C(=O)NC[C@H](O)[C@@H](N)C[C@H](Cc1ccc(-c2ccccc2)c(OCCCOC)c1)C(C)C
• InChI: InChI=1S/C33H52N2O4/c1-7-8-17-33(4,5)32(37)35-23-30(36)29(34)22-27(24(2)3)20-25-15-16-28(26-13-10-9-11-14-26)31(21-25)39-19-12-18-38-6/h9-11,13-16,21,24,27,29-30,36H,7-8,12,17-20,22-23,34H2,1-6H3,(H,35,37)/t27-,29-,30-/m0/s1
• InChIKey: VXPDJRUOJHGKQA-BKHJTQGXSA-N
• XLogP: 5.99
• TPSA: 93.81 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 18
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.79
LogP ≤ 5	5.99
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3S,5S)-3-amino-2-hydroxy-5-[[3-(3-methoxypropoxy)-4-phenylphenyl]methyl]-6-methylheptyl]-2,2-dimethylhexanamide?

The IUPAC name of N-[(2S,3S,5S)-3-amino-2-hydroxy-5-[[3-(3-methoxypropoxy)-4-phenylphenyl]methyl]-6-methylheptyl]-2,2-dimethylhexanamide (CID 11562918) is N-[(2S,3S,5S)-3-amino-2-hydroxy-5-[[3-(3-methoxypropoxy)-4-phenylphenyl]methyl]-6-methylheptyl]-2,2-dimethylhexanamide.

What is the SMILES notation for N-[(2S,3S,5S)-3-amino-2-hydroxy-5-[[3-(3-methoxypropoxy)-4-phenylphenyl]methyl]-6-methylheptyl]-2,2-dimethylhexanamide?

The canonical SMILES for N-[(2S,3S,5S)-3-amino-2-hydroxy-5-[[3-(3-methoxypropoxy)-4-phenylphenyl]methyl]-6-methylheptyl]-2,2-dimethylhexanamide is CCCCC(C)(C)C(=O)NC[C@H](O)[C@@H](N)C[C@H](Cc1ccc(-c2ccccc2)c(OCCCOC)c1)C(C)C.

What is the InChIKey of N-[(2S,3S,5S)-3-amino-2-hydroxy-5-[[3-(3-methoxypropoxy)-4-phenylphenyl]methyl]-6-methylheptyl]-2,2-dimethylhexanamide?

The InChIKey is VXPDJRUOJHGKQA-BKHJTQGXSA-N. The full InChI is InChI=1S/C33H52N2O4/c1-7-8-17-33(4,5)32(37)35-23-30(36)29(34)22-27(24(2)3)20-25-15-16-28(26-13-10-9-11-14-26)31(21-25)39-19-12-18-38-6/h9-11,13-16,21,24,27,29-30,36H,7-8,12,17-20,22-23,34H2,1-6H3,(H,35,37)/t27-,29-,30-/m0/s1.

What are the key properties of N-[(2S,3S,5S)-3-amino-2-hydroxy-5-[[3-(3-methoxypropoxy)-4-phenylphenyl]methyl]-6-methylheptyl]-2,2-dimethylhexanamide?

N-[(2S,3S,5S)-3-amino-2-hydroxy-5-[[3-(3-methoxypropoxy)-4-phenylphenyl]methyl]-6-methylheptyl]-2,2-dimethylhexanamide has a molecular weight of 540.79 g/mol, XLogP of 5.99, 18 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S,3S,5S)-3-amino-2-hydroxy-5-[[3-(3-methoxypropoxy)-4-phenylphenyl]methyl]-6-methylheptyl]-2,2-dimethylhexanamide is sourced from PubChem (CID 11562918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).