(2S)-2-amino-1-[(3S,5R)-3-hydroxy-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-1-yl]-3-methylbutan-1-one

C39H54N2O9 — CID 71102665

About (2S)-2-amino-1-[(3S,5R)-3-hydroxy-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-1-yl]-3-methylbutan-1-one

(2S)-2-amino-1-[(3S,5R)-3-hydroxy-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-1-yl]-3-methylbutan-1-one (PubChem CID 71102665) has the molecular formula C39H54N2O9 and a molecular weight of 694.87 g/mol. Its IUPAC name is (2S)-2-amino-1-[(3S,5R)-3-hydroxy-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-1-yl]-3-methylbutan-1-one.

Molecular Properties

• Compound Name: (2S)-2-amino-1-[(3S,5R)-3-hydroxy-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-1-yl]-3-methylbutan-1-one
• PubChem CID: 71102665
• Molecular Formula: C39H54N2O9
• Molecular Weight: 694.87 g/mol
• Exact Mass: 694.38
• IUPAC Name: (2S)-2-amino-1-[(3S,5R)-3-hydroxy-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-1-yl]-3-methylbutan-1-one
• SMILES: COCCCOc1cc(CO[C@H]2CN(C(=O)[C@@H](N)C(C)C)C[C@@H](O)C2c2ccc(OCCCOCc3ccccc3OC)cc2)ccc1OC
• InChI: InChI=1S/C39H54N2O9/c1-27(2)38(40)39(43)41-23-32(42)37(36(24-41)50-25-28-12-17-34(46-5)35(22-28)49-21-8-18-44-3)29-13-15-31(16-14-29)48-20-9-19-47-26-30-10-6-7-11-33(30)45-4/h6-7,10-17,22,27,32,36-38,42H,8-9,18-21,23-26,40H2,1-5H3/t32-,36+,37?,38+/m1/s1
• InChIKey: IHYOOUDIAAVAOX-HZGRLXSXSA-N
• XLogP: 4.96
• TPSA: 131.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 20
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	694.87
LogP ≤ 5	4.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-1-[(3S,5R)-3-hydroxy-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-1-yl]-3-methylbutan-1-one?

The IUPAC name of (2S)-2-amino-1-[(3S,5R)-3-hydroxy-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-1-yl]-3-methylbutan-1-one (CID 71102665) is (2S)-2-amino-1-[(3S,5R)-3-hydroxy-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-1-yl]-3-methylbutan-1-one.

What is the SMILES notation for (2S)-2-amino-1-[(3S,5R)-3-hydroxy-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-1-yl]-3-methylbutan-1-one?

The canonical SMILES for (2S)-2-amino-1-[(3S,5R)-3-hydroxy-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-1-yl]-3-methylbutan-1-one is COCCCOc1cc(CO[C@H]2CN(C(=O)[C@@H](N)C(C)C)C[C@@H](O)C2c2ccc(OCCCOCc3ccccc3OC)cc2)ccc1OC.

What is the InChIKey of (2S)-2-amino-1-[(3S,5R)-3-hydroxy-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-1-yl]-3-methylbutan-1-one?

The InChIKey is IHYOOUDIAAVAOX-HZGRLXSXSA-N. The full InChI is InChI=1S/C39H54N2O9/c1-27(2)38(40)39(43)41-23-32(42)37(36(24-41)50-25-28-12-17-34(46-5)35(22-28)49-21-8-18-44-3)29-13-15-31(16-14-29)48-20-9-19-47-26-30-10-6-7-11-33(30)45-4/h6-7,10-17,22,27,32,36-38,42H,8-9,18-21,23-26,40H2,1-5H3/t32-,36+,37?,38+/m1/s1.

What are the key properties of (2S)-2-amino-1-[(3S,5R)-3-hydroxy-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-1-yl]-3-methylbutan-1-one?

(2S)-2-amino-1-[(3S,5R)-3-hydroxy-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-1-yl]-3-methylbutan-1-one has a molecular weight of 694.87 g/mol, XLogP of 4.96, 20 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-1-[(3S,5R)-3-hydroxy-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-1-yl]-3-methylbutan-1-one is sourced from PubChem (CID 71102665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).