(2S)-N-[[3-[3-[(2S,4S,5R,6R)-4-[(4-acetamidophenyl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide

C41H42F3N3O6S — CID 6685527

About (2S)-N-[[3-[3-[(2S,4S,5R,6R)-4-[(4-acetamidophenyl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide

(2S)-N-[[3-[3-[(2S,4S,5R,6R)-4-[(4-acetamidophenyl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide (PubChem CID 6685527) has the molecular formula C41H42F3N3O6S and a molecular weight of 761.86 g/mol. Its IUPAC name is (2S)-N-[[3-[3-[(2S,4S,5R,6R)-4-[(4-acetamidophenyl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-N-[[3-[3-[(2S,4S,5R,6R)-4-[(4-acetamidophenyl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide
• PubChem CID: 6685527
• Molecular Formula: C41H42F3N3O6S
• Molecular Weight: 761.86 g/mol
• Exact Mass: 761.27
• IUPAC Name: (2S)-N-[[3-[3-[(2S,4S,5R,6R)-4-[(4-acetamidophenyl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide
• SMILES: CC(=O)Nc1ccc(SC[C@H]2O[C@@H](c3cccc(-c4cccc(CNC(=O)[C@@H]5CCCN5C(=O)C(F)(F)F)c4)c3)OC(c3ccc(CO)cc3)[C@H]2C)cc1
• InChI: InChI=1S/C41H42F3N3O6S/c1-25-36(24-54-34-17-15-33(16-18-34)46-26(2)49)52-39(53-37(25)29-13-11-27(23-48)12-14-29)32-9-4-8-31(21-32)30-7-3-6-28(20-30)22-45-38(50)35-10-5-19-47(35)40(51)41(42,43)44/h3-4,6-9,11-18,20-21,25,35-37,39,48H,5,10,19,22-24H2,1-2H3,(H,45,50)(H,46,49)/t25-,35-,36+,37?,39+/m0/s1
• InChIKey: RYTHEHAHJWZHKD-YEFJOHHQSA-N
• XLogP: 7.56
• TPSA: 117.20 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	761.86
LogP ≤ 5	7.56
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[[3-[3-[(2S,4S,5R,6R)-4-[(4-acetamidophenyl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-N-[[3-[3-[(2S,4S,5R,6R)-4-[(4-acetamidophenyl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide (CID 6685527) is (2S)-N-[[3-[3-[(2S,4S,5R,6R)-4-[(4-acetamidophenyl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-N-[[3-[3-[(2S,4S,5R,6R)-4-[(4-acetamidophenyl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-N-[[3-[3-[(2S,4S,5R,6R)-4-[(4-acetamidophenyl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide is CC(=O)Nc1ccc(SC[C@H]2O[C@@H](c3cccc(-c4cccc(CNC(=O)[C@@H]5CCCN5C(=O)C(F)(F)F)c4)c3)OC(c3ccc(CO)cc3)[C@H]2C)cc1.

What is the InChIKey of (2S)-N-[[3-[3-[(2S,4S,5R,6R)-4-[(4-acetamidophenyl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide?

The InChIKey is RYTHEHAHJWZHKD-YEFJOHHQSA-N. The full InChI is InChI=1S/C41H42F3N3O6S/c1-25-36(24-54-34-17-15-33(16-18-34)46-26(2)49)52-39(53-37(25)29-13-11-27(23-48)12-14-29)32-9-4-8-31(21-32)30-7-3-6-28(20-30)22-45-38(50)35-10-5-19-47(35)40(51)41(42,43)44/h3-4,6-9,11-18,20-21,25,35-37,39,48H,5,10,19,22-24H2,1-2H3,(H,45,50)(H,46,49)/t25-,35-,36+,37?,39+/m0/s1.

What are the key properties of (2S)-N-[[3-[3-[(2S,4S,5R,6R)-4-[(4-acetamidophenyl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide?

(2S)-N-[[3-[3-[(2S,4S,5R,6R)-4-[(4-acetamidophenyl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide has a molecular weight of 761.86 g/mol, XLogP of 7.56, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[[3-[3-[(2S,4S,5R,6R)-4-[(4-acetamidophenyl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 6685527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).