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

C39H42F3N3O5 — CID 6691640

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

(2S)-N-[3-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl-[(1R)-1-naphthalen-2-ylethyl]amino]methyl]-1,3-dioxan-2-yl]phenyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide (PubChem CID 6691640) has the molecular formula C39H42F3N3O5 and a molecular weight of 689.78 g/mol. Its IUPAC name is (2S)-N-[3-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl-[(1R)-1-naphthalen-2-ylethyl]amino]methyl]-1,3-dioxan-2-yl]phenyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-N-[3-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl-[(1R)-1-naphthalen-2-ylethyl]amino]methyl]-1,3-dioxan-2-yl]phenyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide
• PubChem CID: 6691640
• Molecular Formula: C39H42F3N3O5
• Molecular Weight: 689.78 g/mol
• Exact Mass: 689.31
• IUPAC Name: (2S)-N-[3-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl-[(1R)-1-naphthalen-2-ylethyl]amino]methyl]-1,3-dioxan-2-yl]phenyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide
• SMILES: C[C@@H]1[C@H](CN(C)[C@H](C)c2ccc3ccccc3c2)O[C@H](c2cccc(NC(=O)[C@@H]3CCCN3C(=O)C(F)(F)F)c2)O[C@@H]1c1ccc(CO)cc1
• InChI: InChI=1S/C39H42F3N3O5/c1-24-34(22-44(3)25(2)29-18-17-27-8-4-5-9-30(27)20-29)49-37(50-35(24)28-15-13-26(23-46)14-16-28)31-10-6-11-32(21-31)43-36(47)33-12-7-19-45(33)38(48)39(40,41)42/h4-6,8-11,13-18,20-21,24-25,33-35,37,46H,7,12,19,22-23H2,1-3H3,(H,43,47)/t24-,25-,33+,34+,35+,37+/m1/s1
• InChIKey: LWPSYNFWGCFXIM-MLCNTRAMSA-N
• XLogP: 7.31
• TPSA: 91.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	689.78
LogP ≤ 5	7.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of (2S)-N-[3-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl-[(1R)-1-naphthalen-2-ylethyl]amino]methyl]-1,3-dioxan-2-yl]phenyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide (CID 6691640) is (2S)-N-[3-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl-[(1R)-1-naphthalen-2-ylethyl]amino]methyl]-1,3-dioxan-2-yl]phenyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide.

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

The canonical SMILES for (2S)-N-[3-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl-[(1R)-1-naphthalen-2-ylethyl]amino]methyl]-1,3-dioxan-2-yl]phenyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide is C[C@@H]1[C@H](CN(C)[C@H](C)c2ccc3ccccc3c2)O[C@H](c2cccc(NC(=O)[C@@H]3CCCN3C(=O)C(F)(F)F)c2)O[C@@H]1c1ccc(CO)cc1.

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

The InChIKey is LWPSYNFWGCFXIM-MLCNTRAMSA-N. The full InChI is InChI=1S/C39H42F3N3O5/c1-24-34(22-44(3)25(2)29-18-17-27-8-4-5-9-30(27)20-29)49-37(50-35(24)28-15-13-26(23-46)14-16-28)31-10-6-11-32(21-31)43-36(47)33-12-7-19-45(33)38(48)39(40,41)42/h4-6,8-11,13-18,20-21,24-25,33-35,37,46H,7,12,19,22-23H2,1-3H3,(H,43,47)/t24-,25-,33+,34+,35+,37+/m1/s1.

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

(2S)-N-[3-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl-[(1R)-1-naphthalen-2-ylethyl]amino]methyl]-1,3-dioxan-2-yl]phenyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide has a molecular weight of 689.78 g/mol, XLogP of 7.31, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[3-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl-[(1R)-1-naphthalen-2-ylethyl]amino]methyl]-1,3-dioxan-2-yl]phenyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 6691640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).