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

C35H37N3O5S — CID 6702289

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

N-[4-[[(2R,4R,6S)-2-[4-[(benzylcarbamoylamino)methyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]phenyl]acetamide (PubChem CID 6702289) has the molecular formula C35H37N3O5S and a molecular weight of 611.76 g/mol. Its IUPAC name is N-[4-[[(2R,4R,6S)-2-[4-[(benzylcarbamoylamino)methyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]phenyl]acetamide.

Molecular Properties

• Compound Name: N-[4-[[(2R,4R,6S)-2-[4-[(benzylcarbamoylamino)methyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]phenyl]acetamide
• PubChem CID: 6702289
• Molecular Formula: C35H37N3O5S
• Molecular Weight: 611.76 g/mol
• Exact Mass: 611.25
• IUPAC Name: N-[4-[[(2R,4R,6S)-2-[4-[(benzylcarbamoylamino)methyl]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(CNC(=O)NCc4ccccc4)cc3)O2)cc1
• InChI: InChI=1S/C35H37N3O5S/c1-24(40)38-30-15-17-32(18-16-30)44-23-31-19-33(28-11-9-27(22-39)10-12-28)43-34(42-31)29-13-7-26(8-14-29)21-37-35(41)36-20-25-5-3-2-4-6-25/h2-18,31,33-34,39H,19-23H2,1H3,(H,38,40)(H2,36,37,41)/t31-,33+,34+/m1/s1
• InChIKey: YOMGUEDNGMEBNK-BJJUCXOISA-N
• XLogP: 6.47
• TPSA: 108.92 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.76
LogP ≤ 5	6.47
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-[4-[[(2R,4R,6S)-2-[4-[(benzylcarbamoylamino)methyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]phenyl]acetamide (CID 6702289) is N-[4-[[(2R,4R,6S)-2-[4-[(benzylcarbamoylamino)methyl]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-[(benzylcarbamoylamino)methyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]phenyl]acetamide?

The canonical SMILES for N-[4-[[(2R,4R,6S)-2-[4-[(benzylcarbamoylamino)methyl]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(CNC(=O)NCc4ccccc4)cc3)O2)cc1.

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

The InChIKey is YOMGUEDNGMEBNK-BJJUCXOISA-N. The full InChI is InChI=1S/C35H37N3O5S/c1-24(40)38-30-15-17-32(18-16-30)44-23-31-19-33(28-11-9-27(22-39)10-12-28)43-34(42-31)29-13-7-26(8-14-29)21-37-35(41)36-20-25-5-3-2-4-6-25/h2-18,31,33-34,39H,19-23H2,1H3,(H,38,40)(H2,36,37,41)/t31-,33+,34+/m1/s1.

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

N-[4-[[(2R,4R,6S)-2-[4-[(benzylcarbamoylamino)methyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]phenyl]acetamide has a molecular weight of 611.76 g/mol, XLogP of 6.47, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[(2R,4R,6S)-2-[4-[(benzylcarbamoylamino)methyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]phenyl]acetamide is sourced from PubChem (CID 6702289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).