5-[[2-[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-5-oxopentanoic acid

C41H48N2O7 — CID 6685280

About 5-[[2-[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-5-oxopentanoic acid

5-[[2-[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-5-oxopentanoic acid (PubChem CID 6685280) has the molecular formula C41H48N2O7 and a molecular weight of 680.84 g/mol. Its IUPAC name is 5-[[2-[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 5-[[2-[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-5-oxopentanoic acid
• PubChem CID: 6685280
• Molecular Formula: C41H48N2O7
• Molecular Weight: 680.84 g/mol
• Exact Mass: 680.35
• IUPAC Name: 5-[[2-[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-5-oxopentanoic acid
• SMILES: C[C@@H]1C(c2ccc(CO)cc2)O[C@H](c2ccc(-c3ccccc3CNC(=O)CCCC(=O)O)cc2)O[C@@H]1CN(C)[C@@H](C)[C@H](O)c1ccccc1
• InChI: InChI=1S/C41H48N2O7/c1-27-36(25-43(3)28(2)39(48)31-10-5-4-6-11-31)49-41(50-40(27)32-18-16-29(26-44)17-19-32)33-22-20-30(21-23-33)35-13-8-7-12-34(35)24-42-37(45)14-9-15-38(46)47/h4-8,10-13,16-23,27-28,36,39-41,44,48H,9,14-15,24-26H2,1-3H3,(H,42,45)(H,46,47)/t27-,28-,36+,39-,40?,41+/m0/s1
• InChIKey: BLCGXBWSLPZLSS-PAVNSTISSA-N
• XLogP: 6.56
• TPSA: 128.56 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	680.84
LogP ≤ 5	6.56
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-[[2-[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-5-oxopentanoic acid?

The IUPAC name of 5-[[2-[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-5-oxopentanoic acid (CID 6685280) is 5-[[2-[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-5-oxopentanoic acid.

What is the SMILES notation for 5-[[2-[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-5-oxopentanoic acid?

The canonical SMILES for 5-[[2-[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-5-oxopentanoic acid is C[C@@H]1C(c2ccc(CO)cc2)O[C@H](c2ccc(-c3ccccc3CNC(=O)CCCC(=O)O)cc2)O[C@@H]1CN(C)[C@@H](C)[C@H](O)c1ccccc1.

What is the InChIKey of 5-[[2-[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-5-oxopentanoic acid?

The InChIKey is BLCGXBWSLPZLSS-PAVNSTISSA-N. The full InChI is InChI=1S/C41H48N2O7/c1-27-36(25-43(3)28(2)39(48)31-10-5-4-6-11-31)49-41(50-40(27)32-18-16-29(26-44)17-19-32)33-22-20-30(21-23-33)35-13-8-7-12-34(35)24-42-37(45)14-9-15-38(46)47/h4-8,10-13,16-23,27-28,36,39-41,44,48H,9,14-15,24-26H2,1-3H3,(H,42,45)(H,46,47)/t27-,28-,36+,39-,40?,41+/m0/s1.

What are the key properties of 5-[[2-[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-5-oxopentanoic acid?

5-[[2-[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-5-oxopentanoic acid has a molecular weight of 680.84 g/mol, XLogP of 6.56, 15 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[2-[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-5-oxopentanoic acid is sourced from PubChem (CID 6685280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).