N-[4-[[(2S,4S,5R,6R)-2-[4-(aminomethyl)phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methylsulfanyl]phenyl]acetamide

C28H32N2O4S — CID 6685451

About N-[4-[[(2S,4S,5R,6R)-2-[4-(aminomethyl)phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methylsulfanyl]phenyl]acetamide

N-[4-[[(2S,4S,5R,6R)-2-[4-(aminomethyl)phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methylsulfanyl]phenyl]acetamide (PubChem CID 6685451) has the molecular formula C28H32N2O4S and a molecular weight of 492.64 g/mol. Its IUPAC name is N-[4-[[(2S,4S,5R,6R)-2-[4-(aminomethyl)phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methylsulfanyl]phenyl]acetamide.

Molecular Properties

• Compound Name: N-[4-[[(2S,4S,5R,6R)-2-[4-(aminomethyl)phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methylsulfanyl]phenyl]acetamide
• PubChem CID: 6685451
• Molecular Formula: C28H32N2O4S
• Molecular Weight: 492.64 g/mol
• Exact Mass: 492.21
• IUPAC Name: N-[4-[[(2S,4S,5R,6R)-2-[4-(aminomethyl)phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methylsulfanyl]phenyl]acetamide
• SMILES: CC(=O)Nc1ccc(SC[C@H]2O[C@@H](c3ccc(CN)cc3)OC(c3ccc(CO)cc3)[C@H]2C)cc1
• InChI: InChI=1S/C28H32N2O4S/c1-18-26(17-35-25-13-11-24(12-14-25)30-19(2)32)33-28(23-9-3-20(15-29)4-10-23)34-27(18)22-7-5-21(16-31)6-8-22/h3-14,18,26-28,31H,15-17,29H2,1-2H3,(H,30,32)/t18-,26+,27?,28+/m0/s1
• InChIKey: RKLOXDODYVHFAW-CPXIIXMJSA-N
• XLogP: 5.18
• TPSA: 93.81 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.64
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[4-[[(2S,4S,5R,6R)-2-[4-(aminomethyl)phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methylsulfanyl]phenyl]acetamide?

The IUPAC name of N-[4-[[(2S,4S,5R,6R)-2-[4-(aminomethyl)phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methylsulfanyl]phenyl]acetamide (CID 6685451) is N-[4-[[(2S,4S,5R,6R)-2-[4-(aminomethyl)phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methylsulfanyl]phenyl]acetamide.

What is the SMILES notation for N-[4-[[(2S,4S,5R,6R)-2-[4-(aminomethyl)phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methylsulfanyl]phenyl]acetamide?

The canonical SMILES for N-[4-[[(2S,4S,5R,6R)-2-[4-(aminomethyl)phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methylsulfanyl]phenyl]acetamide is CC(=O)Nc1ccc(SC[C@H]2O[C@@H](c3ccc(CN)cc3)OC(c3ccc(CO)cc3)[C@H]2C)cc1.

What is the InChIKey of N-[4-[[(2S,4S,5R,6R)-2-[4-(aminomethyl)phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methylsulfanyl]phenyl]acetamide?

The InChIKey is RKLOXDODYVHFAW-CPXIIXMJSA-N. The full InChI is InChI=1S/C28H32N2O4S/c1-18-26(17-35-25-13-11-24(12-14-25)30-19(2)32)33-28(23-9-3-20(15-29)4-10-23)34-27(18)22-7-5-21(16-31)6-8-22/h3-14,18,26-28,31H,15-17,29H2,1-2H3,(H,30,32)/t18-,26+,27?,28+/m0/s1.

What are the key properties of N-[4-[[(2S,4S,5R,6R)-2-[4-(aminomethyl)phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methylsulfanyl]phenyl]acetamide?

N-[4-[[(2S,4S,5R,6R)-2-[4-(aminomethyl)phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methylsulfanyl]phenyl]acetamide has a molecular weight of 492.64 g/mol, XLogP of 5.18, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[(2S,4S,5R,6R)-2-[4-(aminomethyl)phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methylsulfanyl]phenyl]acetamide is sourced from PubChem (CID 6685451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).