N-[2-[2-[2-[(3R,4S,5S)-1-(2-amino-4-methylpentanoyl)-5-hydroxy-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-yl]oxyethoxy]phenyl]ethyl]acetamide

C40H55N3O8 — CID 69101935

About N-[2-[2-[2-[(3R,4S,5S)-1-(2-amino-4-methylpentanoyl)-5-hydroxy-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-yl]oxyethoxy]phenyl]ethyl]acetamide

N-[2-[2-[2-[(3R,4S,5S)-1-(2-amino-4-methylpentanoyl)-5-hydroxy-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-yl]oxyethoxy]phenyl]ethyl]acetamide (PubChem CID 69101935) has the molecular formula C40H55N3O8 and a molecular weight of 705.89 g/mol. Its IUPAC name is N-[2-[2-[2-[(3R,4S,5S)-1-(2-amino-4-methylpentanoyl)-5-hydroxy-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-yl]oxyethoxy]phenyl]ethyl]acetamide.

Molecular Properties

• Compound Name: N-[2-[2-[2-[(3R,4S,5S)-1-(2-amino-4-methylpentanoyl)-5-hydroxy-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-yl]oxyethoxy]phenyl]ethyl]acetamide
• PubChem CID: 69101935
• Molecular Formula: C40H55N3O8
• Molecular Weight: 705.89 g/mol
• Exact Mass: 705.40
• IUPAC Name: N-[2-[2-[2-[(3R,4S,5S)-1-(2-amino-4-methylpentanoyl)-5-hydroxy-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-yl]oxyethoxy]phenyl]ethyl]acetamide
• SMILES: COc1ccccc1COCCCOc1ccc([C@H]2[C@H](O)CN(C(=O)C(N)CC(C)C)C[C@@H]2OCCOc2ccccc2CCNC(C)=O)cc1
• InChI: InChI=1S/C40H55N3O8/c1-28(2)24-34(41)40(46)43-25-35(45)39(38(26-43)51-23-22-50-37-13-8-5-10-30(37)18-19-42-29(3)44)31-14-16-33(17-15-31)49-21-9-20-48-27-32-11-6-7-12-36(32)47-4/h5-8,10-17,28,34-35,38-39,45H,9,18-27,41H2,1-4H3,(H,42,44)/t34?,35-,38+,39+/m1/s1
• InChIKey: JZOBVZMKJHVQAX-COYBDFBNSA-N
• XLogP: 4.48
• TPSA: 141.81 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 20
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	705.89
LogP ≤ 5	4.48
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[2-[(3R,4S,5S)-1-(2-amino-4-methylpentanoyl)-5-hydroxy-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-yl]oxyethoxy]phenyl]ethyl]acetamide?

The IUPAC name of N-[2-[2-[2-[(3R,4S,5S)-1-(2-amino-4-methylpentanoyl)-5-hydroxy-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-yl]oxyethoxy]phenyl]ethyl]acetamide (CID 69101935) is N-[2-[2-[2-[(3R,4S,5S)-1-(2-amino-4-methylpentanoyl)-5-hydroxy-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-yl]oxyethoxy]phenyl]ethyl]acetamide.

What is the SMILES notation for N-[2-[2-[2-[(3R,4S,5S)-1-(2-amino-4-methylpentanoyl)-5-hydroxy-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-yl]oxyethoxy]phenyl]ethyl]acetamide?

The canonical SMILES for N-[2-[2-[2-[(3R,4S,5S)-1-(2-amino-4-methylpentanoyl)-5-hydroxy-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-yl]oxyethoxy]phenyl]ethyl]acetamide is COc1ccccc1COCCCOc1ccc([C@H]2[C@H](O)CN(C(=O)C(N)CC(C)C)C[C@@H]2OCCOc2ccccc2CCNC(C)=O)cc1.

What is the InChIKey of N-[2-[2-[2-[(3R,4S,5S)-1-(2-amino-4-methylpentanoyl)-5-hydroxy-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-yl]oxyethoxy]phenyl]ethyl]acetamide?

The InChIKey is JZOBVZMKJHVQAX-COYBDFBNSA-N. The full InChI is InChI=1S/C40H55N3O8/c1-28(2)24-34(41)40(46)43-25-35(45)39(38(26-43)51-23-22-50-37-13-8-5-10-30(37)18-19-42-29(3)44)31-14-16-33(17-15-31)49-21-9-20-48-27-32-11-6-7-12-36(32)47-4/h5-8,10-17,28,34-35,38-39,45H,9,18-27,41H2,1-4H3,(H,42,44)/t34?,35-,38+,39+/m1/s1.

What are the key properties of N-[2-[2-[2-[(3R,4S,5S)-1-(2-amino-4-methylpentanoyl)-5-hydroxy-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-yl]oxyethoxy]phenyl]ethyl]acetamide?

N-[2-[2-[2-[(3R,4S,5S)-1-(2-amino-4-methylpentanoyl)-5-hydroxy-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-yl]oxyethoxy]phenyl]ethyl]acetamide has a molecular weight of 705.89 g/mol, XLogP of 4.48, 20 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-[2-[(3R,4S,5S)-1-(2-amino-4-methylpentanoyl)-5-hydroxy-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-yl]oxyethoxy]phenyl]ethyl]acetamide is sourced from PubChem (CID 69101935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).