4-[3-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-N-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]benzamide

C41H44N6O4S — CID 68646424

About 4-[3-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-N-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]benzamide

4-[3-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-N-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]benzamide (PubChem CID 68646424) has the molecular formula C41H44N6O4S and a molecular weight of 716.91 g/mol. Its IUPAC name is 4-[3-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-N-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]benzamide.

Molecular Properties

• Compound Name: 4-[3-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-N-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]benzamide
• PubChem CID: 68646424
• Molecular Formula: C41H44N6O4S
• Molecular Weight: 716.91 g/mol
• Exact Mass: 716.31
• IUPAC Name: 4-[3-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-N-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]benzamide
• SMILES: CN(C)[C@@H](C(=O)N1CCC[C@H]1c1ncc(-c2cccc(-c3ccc(C(=O)Nc4ccc(CN5CCS(=O)(=O)CC5)cc4)cc3)c2)[nH]1)c1ccccc1
• InChI: InChI=1S/C41H44N6O4S/c1-45(2)38(31-8-4-3-5-9-31)41(49)47-21-7-12-37(47)39-42-27-36(44-39)34-11-6-10-33(26-34)30-15-17-32(18-16-30)40(48)43-35-19-13-29(14-20-35)28-46-22-24-52(50,51)25-23-46/h3-6,8-11,13-20,26-27,37-38H,7,12,21-25,28H2,1-2H3,(H,42,44)(H,43,48)/t37-,38+/m0/s1
• InChIKey: QILRGHHUDRRFMB-QPPIDDCLSA-N
• XLogP: 6.19
• TPSA: 118.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	716.91
LogP ≤ 5	6.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[3-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-N-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]benzamide?

The IUPAC name of 4-[3-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-N-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]benzamide (CID 68646424) is 4-[3-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-N-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]benzamide.

What is the SMILES notation for 4-[3-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-N-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]benzamide?

The canonical SMILES for 4-[3-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-N-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]benzamide is CN(C)[C@@H](C(=O)N1CCC[C@H]1c1ncc(-c2cccc(-c3ccc(C(=O)Nc4ccc(CN5CCS(=O)(=O)CC5)cc4)cc3)c2)[nH]1)c1ccccc1.

What is the InChIKey of 4-[3-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-N-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]benzamide?

The InChIKey is QILRGHHUDRRFMB-QPPIDDCLSA-N. The full InChI is InChI=1S/C41H44N6O4S/c1-45(2)38(31-8-4-3-5-9-31)41(49)47-21-7-12-37(47)39-42-27-36(44-39)34-11-6-10-33(26-34)30-15-17-32(18-16-30)40(48)43-35-19-13-29(14-20-35)28-46-22-24-52(50,51)25-23-46/h3-6,8-11,13-20,26-27,37-38H,7,12,21-25,28H2,1-2H3,(H,42,44)(H,43,48)/t37-,38+/m0/s1.

What are the key properties of 4-[3-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-N-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]benzamide?

4-[3-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-N-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]benzamide has a molecular weight of 716.91 g/mol, XLogP of 6.19, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-N-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]benzamide is sourced from PubChem (CID 68646424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).