N-[[(2R,3S,4R,5S,6S)-3,4-dihydroxy-6-methoxy-5-(4-phenylbutylamino)oxan-2-yl]methyl]-N-(4-phenylbutyl)octadecanamide

C45H74N2O5 — CID 67800744

About N-[[(2R,3S,4R,5S,6S)-3,4-dihydroxy-6-methoxy-5-(4-phenylbutylamino)oxan-2-yl]methyl]-N-(4-phenylbutyl)octadecanamide

N-[[(2R,3S,4R,5S,6S)-3,4-dihydroxy-6-methoxy-5-(4-phenylbutylamino)oxan-2-yl]methyl]-N-(4-phenylbutyl)octadecanamide (PubChem CID 67800744) has the molecular formula C45H74N2O5 and a molecular weight of 723.10 g/mol. Its IUPAC name is N-[[(2R,3S,4R,5S,6S)-3,4-dihydroxy-6-methoxy-5-(4-phenylbutylamino)oxan-2-yl]methyl]-N-(4-phenylbutyl)octadecanamide.

Molecular Properties

• Compound Name: N-[[(2R,3S,4R,5S,6S)-3,4-dihydroxy-6-methoxy-5-(4-phenylbutylamino)oxan-2-yl]methyl]-N-(4-phenylbutyl)octadecanamide
• PubChem CID: 67800744
• Molecular Formula: C45H74N2O5
• Molecular Weight: 723.10 g/mol
• Exact Mass: 722.56
• IUPAC Name: N-[[(2R,3S,4R,5S,6S)-3,4-dihydroxy-6-methoxy-5-(4-phenylbutylamino)oxan-2-yl]methyl]-N-(4-phenylbutyl)octadecanamide
• SMILES: CCCCCCCCCCCCCCCCCC(=O)N(CCCCc1ccccc1)C[C@H]1O[C@H](OC)[C@@H](NCCCCc2ccccc2)[C@@H](O)[C@@H]1O
• InChI: InChI=1S/C45H74N2O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-23-34-41(48)47(36-27-25-33-39-30-21-18-22-31-39)37-40-43(49)44(50)42(45(51-2)52-40)46-35-26-24-32-38-28-19-17-20-29-38/h17-22,28-31,40,42-46,49-50H,3-16,23-27,32-37H2,1-2H3/t40-,42+,43-,44-,45+/m1/s1
• InChIKey: QIOOMOZFWJEUIX-ANPQMUHGSA-N
• XLogP: 9.17
• TPSA: 91.26 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 30
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	723.10
LogP ≤ 5	9.17
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[[(2R,3S,4R,5S,6S)-3,4-dihydroxy-6-methoxy-5-(4-phenylbutylamino)oxan-2-yl]methyl]-N-(4-phenylbutyl)octadecanamide?

The IUPAC name of N-[[(2R,3S,4R,5S,6S)-3,4-dihydroxy-6-methoxy-5-(4-phenylbutylamino)oxan-2-yl]methyl]-N-(4-phenylbutyl)octadecanamide (CID 67800744) is N-[[(2R,3S,4R,5S,6S)-3,4-dihydroxy-6-methoxy-5-(4-phenylbutylamino)oxan-2-yl]methyl]-N-(4-phenylbutyl)octadecanamide.

What is the SMILES notation for N-[[(2R,3S,4R,5S,6S)-3,4-dihydroxy-6-methoxy-5-(4-phenylbutylamino)oxan-2-yl]methyl]-N-(4-phenylbutyl)octadecanamide?

The canonical SMILES for N-[[(2R,3S,4R,5S,6S)-3,4-dihydroxy-6-methoxy-5-(4-phenylbutylamino)oxan-2-yl]methyl]-N-(4-phenylbutyl)octadecanamide is CCCCCCCCCCCCCCCCCC(=O)N(CCCCc1ccccc1)C[C@H]1O[C@H](OC)[C@@H](NCCCCc2ccccc2)[C@@H](O)[C@@H]1O.

What is the InChIKey of N-[[(2R,3S,4R,5S,6S)-3,4-dihydroxy-6-methoxy-5-(4-phenylbutylamino)oxan-2-yl]methyl]-N-(4-phenylbutyl)octadecanamide?

The InChIKey is QIOOMOZFWJEUIX-ANPQMUHGSA-N. The full InChI is InChI=1S/C45H74N2O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-23-34-41(48)47(36-27-25-33-39-30-21-18-22-31-39)37-40-43(49)44(50)42(45(51-2)52-40)46-35-26-24-32-38-28-19-17-20-29-38/h17-22,28-31,40,42-46,49-50H,3-16,23-27,32-37H2,1-2H3/t40-,42+,43-,44-,45+/m1/s1.

What are the key properties of N-[[(2R,3S,4R,5S,6S)-3,4-dihydroxy-6-methoxy-5-(4-phenylbutylamino)oxan-2-yl]methyl]-N-(4-phenylbutyl)octadecanamide?

N-[[(2R,3S,4R,5S,6S)-3,4-dihydroxy-6-methoxy-5-(4-phenylbutylamino)oxan-2-yl]methyl]-N-(4-phenylbutyl)octadecanamide has a molecular weight of 723.10 g/mol, XLogP of 9.17, 30 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(2R,3S,4R,5S,6S)-3,4-dihydroxy-6-methoxy-5-(4-phenylbutylamino)oxan-2-yl]methyl]-N-(4-phenylbutyl)octadecanamide is sourced from PubChem (CID 67800744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).