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

C36H40N2O5 — CID 6685086

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

N-[3-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]benzamide (PubChem CID 6685086) has the molecular formula C36H40N2O5 and a molecular weight of 580.73 g/mol. Its IUPAC name is N-[3-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]benzamide.

Molecular Properties

• Compound Name: N-[3-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]benzamide
• PubChem CID: 6685086
• Molecular Formula: C36H40N2O5
• Molecular Weight: 580.73 g/mol
• Exact Mass: 580.29
• IUPAC Name: N-[3-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]benzamide
• SMILES: C[C@@H]1C(c2ccc(CO)cc2)O[C@H](c2cccc(NC(=O)c3ccccc3)c2)O[C@@H]1CN(C)[C@H](C)[C@@H](O)c1ccccc1
• InChI: InChI=1S/C36H40N2O5/c1-24-32(22-38(3)25(2)33(40)27-11-6-4-7-12-27)42-36(43-34(24)28-19-17-26(23-39)18-20-28)30-15-10-16-31(21-30)37-35(41)29-13-8-5-9-14-29/h4-21,24-25,32-34,36,39-40H,22-23H2,1-3H3,(H,37,41)/t24-,25+,32+,33+,34?,36+/m0/s1
• InChIKey: MBFALHFHAXELGK-PMHSLFMXSA-N
• XLogP: 6.28
• TPSA: 91.26 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.73
LogP ≤ 5	6.28
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-[3-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]benzamide (CID 6685086) is N-[3-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]benzamide.

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

The canonical SMILES for N-[3-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]benzamide is C[C@@H]1C(c2ccc(CO)cc2)O[C@H](c2cccc(NC(=O)c3ccccc3)c2)O[C@@H]1CN(C)[C@H](C)[C@@H](O)c1ccccc1.

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

The InChIKey is MBFALHFHAXELGK-PMHSLFMXSA-N. The full InChI is InChI=1S/C36H40N2O5/c1-24-32(22-38(3)25(2)33(40)27-11-6-4-7-12-27)42-36(43-34(24)28-19-17-26(23-39)18-20-28)30-15-10-16-31(21-30)37-35(41)29-13-8-5-9-14-29/h4-21,24-25,32-34,36,39-40H,22-23H2,1-3H3,(H,37,41)/t24-,25+,32+,33+,34?,36+/m0/s1.

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

N-[3-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]benzamide has a molecular weight of 580.73 g/mol, XLogP of 6.28, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]benzamide is sourced from PubChem (CID 6685086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).