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

C40H38F3N3O5S2 — CID 6685412

About (2S)-N-[[3-[3-[(2S,4S,5R,6R)-4-(1,3-benzothiazol-2-ylsulfanylmethyl)-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-(1,3-benzothiazol-2-ylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide (PubChem CID 6685412) has the molecular formula C40H38F3N3O5S2 and a molecular weight of 761.89 g/mol. Its IUPAC name is (2S)-N-[[3-[3-[(2S,4S,5R,6R)-4-(1,3-benzothiazol-2-ylsulfanylmethyl)-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-(1,3-benzothiazol-2-ylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide
• PubChem CID: 6685412
• Molecular Formula: C40H38F3N3O5S2
• Molecular Weight: 761.89 g/mol
• Exact Mass: 761.22
• IUPAC Name: (2S)-N-[[3-[3-[(2S,4S,5R,6R)-4-(1,3-benzothiazol-2-ylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide
• SMILES: C[C@H]1[C@@H](CSc2nc3ccccc3s2)O[C@@H](c2cccc(-c3cccc(CNC(=O)[C@@H]4CCCN4C(=O)C(F)(F)F)c3)c2)O[C@H]1c1ccc(CO)cc1
• InChI: InChI=1S/C40H38F3N3O5S2/c1-24-33(23-52-39-45-31-11-2-3-13-34(31)53-39)50-37(51-35(24)27-16-14-25(22-47)15-17-27)30-10-5-9-29(20-30)28-8-4-7-26(19-28)21-44-36(48)32-12-6-18-46(32)38(49)40(41,42)43/h2-5,7-11,13-17,19-20,24,32-33,35,37,47H,6,12,18,21-23H2,1H3,(H,44,48)/t24-,32-,33+,35+,37+/m0/s1
• InChIKey: QGFZGKORDWXQJP-KZQJPMNASA-N
• XLogP: 8.21
• TPSA: 100.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	761.89
LogP ≤ 5	8.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[[3-[3-[(2S,4S,5R,6R)-4-(1,3-benzothiazol-2-ylsulfanylmethyl)-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-(1,3-benzothiazol-2-ylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide (CID 6685412) is (2S)-N-[[3-[3-[(2S,4S,5R,6R)-4-(1,3-benzothiazol-2-ylsulfanylmethyl)-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-(1,3-benzothiazol-2-ylsulfanylmethyl)-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-(1,3-benzothiazol-2-ylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide is C[C@H]1[C@@H](CSc2nc3ccccc3s2)O[C@@H](c2cccc(-c3cccc(CNC(=O)[C@@H]4CCCN4C(=O)C(F)(F)F)c3)c2)O[C@H]1c1ccc(CO)cc1.

What is the InChIKey of (2S)-N-[[3-[3-[(2S,4S,5R,6R)-4-(1,3-benzothiazol-2-ylsulfanylmethyl)-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 QGFZGKORDWXQJP-KZQJPMNASA-N. The full InChI is InChI=1S/C40H38F3N3O5S2/c1-24-33(23-52-39-45-31-11-2-3-13-34(31)53-39)50-37(51-35(24)27-16-14-25(22-47)15-17-27)30-10-5-9-29(20-30)28-8-4-7-26(19-28)21-44-36(48)32-12-6-18-46(32)38(49)40(41,42)43/h2-5,7-11,13-17,19-20,24,32-33,35,37,47H,6,12,18,21-23H2,1H3,(H,44,48)/t24-,32-,33+,35+,37+/m0/s1.

What are the key properties of (2S)-N-[[3-[3-[(2S,4S,5R,6R)-4-(1,3-benzothiazol-2-ylsulfanylmethyl)-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-(1,3-benzothiazol-2-ylsulfanylmethyl)-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 761.89 g/mol, XLogP of 8.21, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[[3-[3-[(2S,4S,5R,6R)-4-(1,3-benzothiazol-2-ylsulfanylmethyl)-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 6685412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).