2-[(2S,3R,6S)-3-[(6-amino-1,2-dihydropyridin-4-yl)methyl]-2-[[2-hydroxy-5-[(2S,4S,6S)-4-hydroxy-6-[2-[4-hydroxy-3-[[[(2S)-2-hydroxypropyl]amino]methoxy]phenyl]ethyl]oxan-2-yl]-3-methoxyphenoxy]methyl]-6-methylpiperidin-3-yl]acetic acid

C39H56N4O10 — CID 163144695

About 2-[(2S,3R,6S)-3-[(6-amino-1,2-dihydropyridin-4-yl)methyl]-2-[[2-hydroxy-5-[(2S,4S,6S)-4-hydroxy-6-[2-[4-hydroxy-3-[[[(2S)-2-hydroxypropyl]amino]methoxy]phenyl]ethyl]oxan-2-yl]-3-methoxyphenoxy]methyl]-6-methylpiperidin-3-yl]acetic acid

2-[(2S,3R,6S)-3-[(6-amino-1,2-dihydropyridin-4-yl)methyl]-2-[[2-hydroxy-5-[(2S,4S,6S)-4-hydroxy-6-[2-[4-hydroxy-3-[[[(2S)-2-hydroxypropyl]amino]methoxy]phenyl]ethyl]oxan-2-yl]-3-methoxyphenoxy]methyl]-6-methylpiperidin-3-yl]acetic acid (PubChem CID 163144695) has the molecular formula C39H56N4O10 and a molecular weight of 740.89 g/mol. Its IUPAC name is 2-[(2S,3R,6S)-3-[(6-amino-1,2-dihydropyridin-4-yl)methyl]-2-[[2-hydroxy-5-[(2S,4S,6S)-4-hydroxy-6-[2-[4-hydroxy-3-[[[(2S)-2-hydroxypropyl]amino]methoxy]phenyl]ethyl]oxan-2-yl]-3-methoxyphenoxy]methyl]-6-methylpiperidin-3-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(2S,3R,6S)-3-[(6-amino-1,2-dihydropyridin-4-yl)methyl]-2-[[2-hydroxy-5-[(2S,4S,6S)-4-hydroxy-6-[2-[4-hydroxy-3-[[[(2S)-2-hydroxypropyl]amino]methoxy]phenyl]ethyl]oxan-2-yl]-3-methoxyphenoxy]methyl]-6-methylpiperidin-3-yl]acetic acid
• PubChem CID: 163144695
• Molecular Formula: C39H56N4O10
• Molecular Weight: 740.89 g/mol
• Exact Mass: 740.40
• IUPAC Name: 2-[(2S,3R,6S)-3-[(6-amino-1,2-dihydropyridin-4-yl)methyl]-2-[[2-hydroxy-5-[(2S,4S,6S)-4-hydroxy-6-[2-[4-hydroxy-3-[[[(2S)-2-hydroxypropyl]amino]methoxy]phenyl]ethyl]oxan-2-yl]-3-methoxyphenoxy]methyl]-6-methylpiperidin-3-yl]acetic acid
• SMILES: COc1cc([C@@H]2C[C@@H](O)C[C@H](CCc3ccc(O)c(OCNC[C@H](C)O)c3)O2)cc(OC[C@H]2N[C@@H](C)CC[C@]2(CC(=O)O)CC2=CCNC(N)=C2)c1O
• InChI: InChI=1S/C39H56N4O10/c1-23-8-10-39(19-37(47)48,18-26-9-11-42-36(40)13-26)35(43-23)21-51-34-15-27(14-33(50-3)38(34)49)31-17-28(45)16-29(53-31)6-4-25-5-7-30(46)32(12-25)52-22-41-20-24(2)44/h5,7,9,12-15,23-24,28-29,31,35,41-46,49H,4,6,8,10-11,16-22,40H2,1-3H3,(H,47,48)/t23-,24-,28-,29-,31-,35+,39+/m0/s1
• InChIKey: LCBIGFYQFPDTTD-XONMUYANSA-N
• XLogP: 3.33
• TPSA: 217.25 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 13
• Rotatable Bonds: 17
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	740.89
LogP ≤ 5	3.33
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,3R,6S)-3-[(6-amino-1,2-dihydropyridin-4-yl)methyl]-2-[[2-hydroxy-5-[(2S,4S,6S)-4-hydroxy-6-[2-[4-hydroxy-3-[[[(2S)-2-hydroxypropyl]amino]methoxy]phenyl]ethyl]oxan-2-yl]-3-methoxyphenoxy]methyl]-6-methylpiperidin-3-yl]acetic acid?

The IUPAC name of 2-[(2S,3R,6S)-3-[(6-amino-1,2-dihydropyridin-4-yl)methyl]-2-[[2-hydroxy-5-[(2S,4S,6S)-4-hydroxy-6-[2-[4-hydroxy-3-[[[(2S)-2-hydroxypropyl]amino]methoxy]phenyl]ethyl]oxan-2-yl]-3-methoxyphenoxy]methyl]-6-methylpiperidin-3-yl]acetic acid (CID 163144695) is 2-[(2S,3R,6S)-3-[(6-amino-1,2-dihydropyridin-4-yl)methyl]-2-[[2-hydroxy-5-[(2S,4S,6S)-4-hydroxy-6-[2-[4-hydroxy-3-[[[(2S)-2-hydroxypropyl]amino]methoxy]phenyl]ethyl]oxan-2-yl]-3-methoxyphenoxy]methyl]-6-methylpiperidin-3-yl]acetic acid.

What is the SMILES notation for 2-[(2S,3R,6S)-3-[(6-amino-1,2-dihydropyridin-4-yl)methyl]-2-[[2-hydroxy-5-[(2S,4S,6S)-4-hydroxy-6-[2-[4-hydroxy-3-[[[(2S)-2-hydroxypropyl]amino]methoxy]phenyl]ethyl]oxan-2-yl]-3-methoxyphenoxy]methyl]-6-methylpiperidin-3-yl]acetic acid?

The canonical SMILES for 2-[(2S,3R,6S)-3-[(6-amino-1,2-dihydropyridin-4-yl)methyl]-2-[[2-hydroxy-5-[(2S,4S,6S)-4-hydroxy-6-[2-[4-hydroxy-3-[[[(2S)-2-hydroxypropyl]amino]methoxy]phenyl]ethyl]oxan-2-yl]-3-methoxyphenoxy]methyl]-6-methylpiperidin-3-yl]acetic acid is COc1cc([C@@H]2C[C@@H](O)C[C@H](CCc3ccc(O)c(OCNC[C@H](C)O)c3)O2)cc(OC[C@H]2N[C@@H](C)CC[C@]2(CC(=O)O)CC2=CCNC(N)=C2)c1O.

What is the InChIKey of 2-[(2S,3R,6S)-3-[(6-amino-1,2-dihydropyridin-4-yl)methyl]-2-[[2-hydroxy-5-[(2S,4S,6S)-4-hydroxy-6-[2-[4-hydroxy-3-[[[(2S)-2-hydroxypropyl]amino]methoxy]phenyl]ethyl]oxan-2-yl]-3-methoxyphenoxy]methyl]-6-methylpiperidin-3-yl]acetic acid?

The InChIKey is LCBIGFYQFPDTTD-XONMUYANSA-N. The full InChI is InChI=1S/C39H56N4O10/c1-23-8-10-39(19-37(47)48,18-26-9-11-42-36(40)13-26)35(43-23)21-51-34-15-27(14-33(50-3)38(34)49)31-17-28(45)16-29(53-31)6-4-25-5-7-30(46)32(12-25)52-22-41-20-24(2)44/h5,7,9,12-15,23-24,28-29,31,35,41-46,49H,4,6,8,10-11,16-22,40H2,1-3H3,(H,47,48)/t23-,24-,28-,29-,31-,35+,39+/m0/s1.

What are the key properties of 2-[(2S,3R,6S)-3-[(6-amino-1,2-dihydropyridin-4-yl)methyl]-2-[[2-hydroxy-5-[(2S,4S,6S)-4-hydroxy-6-[2-[4-hydroxy-3-[[[(2S)-2-hydroxypropyl]amino]methoxy]phenyl]ethyl]oxan-2-yl]-3-methoxyphenoxy]methyl]-6-methylpiperidin-3-yl]acetic acid?

2-[(2S,3R,6S)-3-[(6-amino-1,2-dihydropyridin-4-yl)methyl]-2-[[2-hydroxy-5-[(2S,4S,6S)-4-hydroxy-6-[2-[4-hydroxy-3-[[[(2S)-2-hydroxypropyl]amino]methoxy]phenyl]ethyl]oxan-2-yl]-3-methoxyphenoxy]methyl]-6-methylpiperidin-3-yl]acetic acid has a molecular weight of 740.89 g/mol, XLogP of 3.33, 17 rotatable bonds, 9 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S,3R,6S)-3-[(6-amino-1,2-dihydropyridin-4-yl)methyl]-2-[[2-hydroxy-5-[(2S,4S,6S)-4-hydroxy-6-[2-[4-hydroxy-3-[[[(2S)-2-hydroxypropyl]amino]methoxy]phenyl]ethyl]oxan-2-yl]-3-methoxyphenoxy]methyl]-6-methylpiperidin-3-yl]acetic acid is sourced from PubChem (CID 163144695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).