(2S,3S)-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-methylpentan-1-one

C40H56N2O9 — CID 71102666

About (2S,3S)-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-methylpentan-1-one

(2S,3S)-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-methylpentan-1-one (PubChem CID 71102666) has the molecular formula C40H56N2O9 and a molecular weight of 708.89 g/mol. Its IUPAC name is (2S,3S)-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-methylpentan-1-one.

Molecular Properties

• Compound Name: (2S,3S)-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-methylpentan-1-one
• PubChem CID: 71102666
• Molecular Formula: C40H56N2O9
• Molecular Weight: 708.89 g/mol
• Exact Mass: 708.40
• IUPAC Name: (2S,3S)-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-methylpentan-1-one
• SMILES: CC[C@H](C)[C@H](N)C(=O)N1C[C@@H](O)C(c2ccc(OCCCOCc3ccccc3OC)cc2)[C@@H](OCc2ccc(OC)c(OCCCOC)c2)C1
• InChI: InChI=1S/C40H56N2O9/c1-6-28(2)39(41)40(44)42-24-33(43)38(37(25-42)51-26-29-13-18-35(47-5)36(23-29)50-22-9-19-45-3)30-14-16-32(17-15-30)49-21-10-20-48-27-31-11-7-8-12-34(31)46-4/h7-8,11-18,23,28,33,37-39,43H,6,9-10,19-22,24-27,41H2,1-5H3/t28-,33+,37-,38?,39-/m0/s1
• InChIKey: WNIWYJSFCZLOQZ-XBOYPQERSA-N
• XLogP: 5.35
• TPSA: 131.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 21
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	708.89
LogP ≤ 5	5.35
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,3S)-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-methylpentan-1-one?

The IUPAC name of (2S,3S)-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-methylpentan-1-one (CID 71102666) is (2S,3S)-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-methylpentan-1-one.

What is the SMILES notation for (2S,3S)-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-methylpentan-1-one?

The canonical SMILES for (2S,3S)-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-methylpentan-1-one is CC[C@H](C)[C@H](N)C(=O)N1C[C@@H](O)C(c2ccc(OCCCOCc3ccccc3OC)cc2)[C@@H](OCc2ccc(OC)c(OCCCOC)c2)C1.

What is the InChIKey of (2S,3S)-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-methylpentan-1-one?

The InChIKey is WNIWYJSFCZLOQZ-XBOYPQERSA-N. The full InChI is InChI=1S/C40H56N2O9/c1-6-28(2)39(41)40(44)42-24-33(43)38(37(25-42)51-26-29-13-18-35(47-5)36(23-29)50-22-9-19-45-3)30-14-16-32(17-15-30)49-21-10-20-48-27-31-11-7-8-12-34(31)46-4/h7-8,11-18,23,28,33,37-39,43H,6,9-10,19-22,24-27,41H2,1-5H3/t28-,33+,37-,38?,39-/m0/s1.

What are the key properties of (2S,3S)-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-methylpentan-1-one?

(2S,3S)-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-methylpentan-1-one has a molecular weight of 708.89 g/mol, XLogP of 5.35, 21 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S)-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-methylpentan-1-one is sourced from PubChem (CID 71102666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).