ethyl 2-[[3-[3-[(2R,4R,6S)-4-[(4-acetamidophenyl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylcarbamoylamino]acetate

C38H41N3O7S — CID 6702351

About ethyl 2-[[3-[3-[(2R,4R,6S)-4-[(4-acetamidophenyl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylcarbamoylamino]acetate

ethyl 2-[[3-[3-[(2R,4R,6S)-4-[(4-acetamidophenyl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylcarbamoylamino]acetate (PubChem CID 6702351) has the molecular formula C38H41N3O7S and a molecular weight of 683.83 g/mol. Its IUPAC name is ethyl 2-[[3-[3-[(2R,4R,6S)-4-[(4-acetamidophenyl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylcarbamoylamino]acetate.

Molecular Properties

• Compound Name: ethyl 2-[[3-[3-[(2R,4R,6S)-4-[(4-acetamidophenyl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylcarbamoylamino]acetate
• PubChem CID: 6702351
• Molecular Formula: C38H41N3O7S
• Molecular Weight: 683.83 g/mol
• Exact Mass: 683.27
• IUPAC Name: ethyl 2-[[3-[3-[(2R,4R,6S)-4-[(4-acetamidophenyl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylcarbamoylamino]acetate
• SMILES: CCOC(=O)CNC(=O)NCc1cccc(-c2cccc([C@H]3O[C@@H](CSc4ccc(NC(C)=O)cc4)C[C@@H](c4ccc(CO)cc4)O3)c2)c1
• InChI: InChI=1S/C38H41N3O7S/c1-3-46-36(44)22-40-38(45)39-21-27-6-4-7-29(18-27)30-8-5-9-31(19-30)37-47-33(20-35(48-37)28-12-10-26(23-42)11-13-28)24-49-34-16-14-32(15-17-34)41-25(2)43/h4-19,33,35,37,42H,3,20-24H2,1-2H3,(H,41,43)(H2,39,40,45)/t33-,35+,37+/m1/s1
• InChIKey: LUXXLBGSTPKCEU-JGNAJVFASA-N
• XLogP: 6.50
• TPSA: 135.22 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	683.83
LogP ≤ 5	6.50
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[3-[3-[(2R,4R,6S)-4-[(4-acetamidophenyl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylcarbamoylamino]acetate?

The IUPAC name of ethyl 2-[[3-[3-[(2R,4R,6S)-4-[(4-acetamidophenyl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylcarbamoylamino]acetate (CID 6702351) is ethyl 2-[[3-[3-[(2R,4R,6S)-4-[(4-acetamidophenyl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylcarbamoylamino]acetate.

What is the SMILES notation for ethyl 2-[[3-[3-[(2R,4R,6S)-4-[(4-acetamidophenyl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylcarbamoylamino]acetate?

The canonical SMILES for ethyl 2-[[3-[3-[(2R,4R,6S)-4-[(4-acetamidophenyl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylcarbamoylamino]acetate is CCOC(=O)CNC(=O)NCc1cccc(-c2cccc([C@H]3O[C@@H](CSc4ccc(NC(C)=O)cc4)C[C@@H](c4ccc(CO)cc4)O3)c2)c1.

What is the InChIKey of ethyl 2-[[3-[3-[(2R,4R,6S)-4-[(4-acetamidophenyl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylcarbamoylamino]acetate?

The InChIKey is LUXXLBGSTPKCEU-JGNAJVFASA-N. The full InChI is InChI=1S/C38H41N3O7S/c1-3-46-36(44)22-40-38(45)39-21-27-6-4-7-29(18-27)30-8-5-9-31(19-30)37-47-33(20-35(48-37)28-12-10-26(23-42)11-13-28)24-49-34-16-14-32(15-17-34)41-25(2)43/h4-19,33,35,37,42H,3,20-24H2,1-2H3,(H,41,43)(H2,39,40,45)/t33-,35+,37+/m1/s1.

What are the key properties of ethyl 2-[[3-[3-[(2R,4R,6S)-4-[(4-acetamidophenyl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylcarbamoylamino]acetate?

ethyl 2-[[3-[3-[(2R,4R,6S)-4-[(4-acetamidophenyl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylcarbamoylamino]acetate has a molecular weight of 683.83 g/mol, XLogP of 6.50, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[3-[3-[(2R,4R,6S)-4-[(4-acetamidophenyl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylcarbamoylamino]acetate is sourced from PubChem (CID 6702351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).