(1S,2R)-2-[[(2S,4S,6R)-2-[4-[3-(aminomethyl)phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methyl-methylamino]-1-phenylpropan-1-ol

C35H40N2O4 — CID 6696466

About (1S,2R)-2-[[(2S,4S,6R)-2-[4-[3-(aminomethyl)phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methyl-methylamino]-1-phenylpropan-1-ol

(1S,2R)-2-[[(2S,4S,6R)-2-[4-[3-(aminomethyl)phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methyl-methylamino]-1-phenylpropan-1-ol (PubChem CID 6696466) has the molecular formula C35H40N2O4 and a molecular weight of 552.72 g/mol. Its IUPAC name is (1S,2R)-2-[[(2S,4S,6R)-2-[4-[3-(aminomethyl)phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methyl-methylamino]-1-phenylpropan-1-ol.

Molecular Properties

• Compound Name: (1S,2R)-2-[[(2S,4S,6R)-2-[4-[3-(aminomethyl)phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methyl-methylamino]-1-phenylpropan-1-ol
• PubChem CID: 6696466
• Molecular Formula: C35H40N2O4
• Molecular Weight: 552.72 g/mol
• Exact Mass: 552.30
• IUPAC Name: (1S,2R)-2-[[(2S,4S,6R)-2-[4-[3-(aminomethyl)phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methyl-methylamino]-1-phenylpropan-1-ol
• SMILES: C[C@H]([C@@H](O)c1ccccc1)N(C)C[C@@H]1C[C@H](c2ccc(CO)cc2)O[C@H](c2ccc(-c3cccc(CN)c3)cc2)O1
• InChI: InChI=1S/C35H40N2O4/c1-24(34(39)29-8-4-3-5-9-29)37(2)22-32-20-33(28-13-11-25(23-38)12-14-28)41-35(40-32)30-17-15-27(16-18-30)31-10-6-7-26(19-31)21-36/h3-19,24,32-35,38-39H,20-23,36H2,1-2H3/t24-,32+,33-,34-,35-/m1/s1
• InChIKey: MIFTWIFCYYCKFL-LDDOWUBNSA-N
• XLogP: 5.90
• TPSA: 88.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.72
LogP ≤ 5	5.90
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of (1S,2R)-2-[[(2S,4S,6R)-2-[4-[3-(aminomethyl)phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methyl-methylamino]-1-phenylpropan-1-ol (CID 6696466) is (1S,2R)-2-[[(2S,4S,6R)-2-[4-[3-(aminomethyl)phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methyl-methylamino]-1-phenylpropan-1-ol.

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

The canonical SMILES for (1S,2R)-2-[[(2S,4S,6R)-2-[4-[3-(aminomethyl)phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methyl-methylamino]-1-phenylpropan-1-ol is C[C@H]([C@@H](O)c1ccccc1)N(C)C[C@@H]1C[C@H](c2ccc(CO)cc2)O[C@H](c2ccc(-c3cccc(CN)c3)cc2)O1.

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

The InChIKey is MIFTWIFCYYCKFL-LDDOWUBNSA-N. The full InChI is InChI=1S/C35H40N2O4/c1-24(34(39)29-8-4-3-5-9-29)37(2)22-32-20-33(28-13-11-25(23-38)12-14-28)41-35(40-32)30-17-15-27(16-18-30)31-10-6-7-26(19-31)21-36/h3-19,24,32-35,38-39H,20-23,36H2,1-2H3/t24-,32+,33-,34-,35-/m1/s1.

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

(1S,2R)-2-[[(2S,4S,6R)-2-[4-[3-(aminomethyl)phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methyl-methylamino]-1-phenylpropan-1-ol has a molecular weight of 552.72 g/mol, XLogP of 5.90, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R)-2-[[(2S,4S,6R)-2-[4-[3-(aminomethyl)phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methyl-methylamino]-1-phenylpropan-1-ol is sourced from PubChem (CID 6696466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).