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

C36H39N3O5S — CID 6696812

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

N-[4-[[(2S,4S,6R)-2-[4-[3-[(ethylcarbamoylamino)methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]phenyl]acetamide (PubChem CID 6696812) has the molecular formula C36H39N3O5S and a molecular weight of 625.79 g/mol. Its IUPAC name is N-[4-[[(2S,4S,6R)-2-[4-[3-[(ethylcarbamoylamino)methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]phenyl]acetamide.

Molecular Properties

• Compound Name: N-[4-[[(2S,4S,6R)-2-[4-[3-[(ethylcarbamoylamino)methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]phenyl]acetamide
• PubChem CID: 6696812
• Molecular Formula: C36H39N3O5S
• Molecular Weight: 625.79 g/mol
• Exact Mass: 625.26
• IUPAC Name: N-[4-[[(2S,4S,6R)-2-[4-[3-[(ethylcarbamoylamino)methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]phenyl]acetamide
• SMILES: CCNC(=O)NCc1cccc(-c2ccc([C@@H]3O[C@H](CSc4ccc(NC(C)=O)cc4)C[C@H](c4ccc(CO)cc4)O3)cc2)c1
• InChI: InChI=1S/C36H39N3O5S/c1-3-37-36(42)38-21-26-5-4-6-30(19-26)27-11-13-29(14-12-27)35-43-32(20-34(44-35)28-9-7-25(22-40)8-10-28)23-45-33-17-15-31(16-18-33)39-24(2)41/h4-19,32,34-35,40H,3,20-23H2,1-2H3,(H,39,41)(H2,37,38,42)/t32-,34+,35+/m0/s1
• InChIKey: UIFCULBIUDTCSE-RRKBCBNCSA-N
• XLogP: 6.96
• TPSA: 108.92 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	625.79
LogP ≤ 5	6.96
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-[4-[[(2S,4S,6R)-2-[4-[3-[(ethylcarbamoylamino)methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]phenyl]acetamide (CID 6696812) is N-[4-[[(2S,4S,6R)-2-[4-[3-[(ethylcarbamoylamino)methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]phenyl]acetamide.

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

The canonical SMILES for N-[4-[[(2S,4S,6R)-2-[4-[3-[(ethylcarbamoylamino)methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]phenyl]acetamide is CCNC(=O)NCc1cccc(-c2ccc([C@@H]3O[C@H](CSc4ccc(NC(C)=O)cc4)C[C@H](c4ccc(CO)cc4)O3)cc2)c1.

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

The InChIKey is UIFCULBIUDTCSE-RRKBCBNCSA-N. The full InChI is InChI=1S/C36H39N3O5S/c1-3-37-36(42)38-21-26-5-4-6-30(19-26)27-11-13-29(14-12-27)35-43-32(20-34(44-35)28-9-7-25(22-40)8-10-28)23-45-33-17-15-31(16-18-33)39-24(2)41/h4-19,32,34-35,40H,3,20-23H2,1-2H3,(H,39,41)(H2,37,38,42)/t32-,34+,35+/m0/s1.

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

N-[4-[[(2S,4S,6R)-2-[4-[3-[(ethylcarbamoylamino)methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]phenyl]acetamide has a molecular weight of 625.79 g/mol, XLogP of 6.96, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[(2S,4S,6R)-2-[4-[3-[(ethylcarbamoylamino)methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]phenyl]acetamide is sourced from PubChem (CID 6696812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).