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

C33H34N2O4S — CID 6702312

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

N-[4-[[(2R,4R,6S)-2-[4-[2-(aminomethyl)phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]phenyl]acetamide (PubChem CID 6702312) has the molecular formula C33H34N2O4S and a molecular weight of 554.71 g/mol. Its IUPAC name is N-[4-[[(2R,4R,6S)-2-[4-[2-(aminomethyl)phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]phenyl]acetamide.

Molecular Properties

• Compound Name: N-[4-[[(2R,4R,6S)-2-[4-[2-(aminomethyl)phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]phenyl]acetamide
• PubChem CID: 6702312
• Molecular Formula: C33H34N2O4S
• Molecular Weight: 554.71 g/mol
• Exact Mass: 554.22
• IUPAC Name: N-[4-[[(2R,4R,6S)-2-[4-[2-(aminomethyl)phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]phenyl]acetamide
• SMILES: CC(=O)Nc1ccc(SC[C@H]2C[C@@H](c3ccc(CO)cc3)O[C@@H](c3ccc(-c4ccccc4CN)cc3)O2)cc1
• InChI: InChI=1S/C33H34N2O4S/c1-22(37)35-28-14-16-30(17-15-28)40-21-29-18-32(25-8-6-23(20-36)7-9-25)39-33(38-29)26-12-10-24(11-13-26)31-5-3-2-4-27(31)19-34/h2-17,29,32-33,36H,18-21,34H2,1H3,(H,35,37)/t29-,32+,33+/m1/s1
• InChIKey: AKKSLYGXAWORRB-CDSZWMAJSA-N
• XLogP: 6.60
• TPSA: 93.81 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.71
LogP ≤ 5	6.60
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-[4-[[(2R,4R,6S)-2-[4-[2-(aminomethyl)phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]phenyl]acetamide (CID 6702312) is N-[4-[[(2R,4R,6S)-2-[4-[2-(aminomethyl)phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]phenyl]acetamide.

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

The canonical SMILES for N-[4-[[(2R,4R,6S)-2-[4-[2-(aminomethyl)phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]phenyl]acetamide is CC(=O)Nc1ccc(SC[C@H]2C[C@@H](c3ccc(CO)cc3)O[C@@H](c3ccc(-c4ccccc4CN)cc3)O2)cc1.

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

The InChIKey is AKKSLYGXAWORRB-CDSZWMAJSA-N. The full InChI is InChI=1S/C33H34N2O4S/c1-22(37)35-28-14-16-30(17-15-28)40-21-29-18-32(25-8-6-23(20-36)7-9-25)39-33(38-29)26-12-10-24(11-13-26)31-5-3-2-4-27(31)19-34/h2-17,29,32-33,36H,18-21,34H2,1H3,(H,35,37)/t29-,32+,33+/m1/s1.

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

N-[4-[[(2R,4R,6S)-2-[4-[2-(aminomethyl)phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]phenyl]acetamide has a molecular weight of 554.71 g/mol, XLogP of 6.60, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[(2R,4R,6S)-2-[4-[2-(aminomethyl)phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]phenyl]acetamide is sourced from PubChem (CID 6702312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).