3-[(4R)-3-[2-(dimethylamino)-2-phenylacetyl]-4-[4-[4-[4-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-1,3-thiazolidin-2-yl]-N-methylpropanamide

C50H56N8O3S — CID 58432479

About 3-[(4R)-3-[2-(dimethylamino)-2-phenylacetyl]-4-[4-[4-[4-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-1,3-thiazolidin-2-yl]-N-methylpropanamide

3-[(4R)-3-[2-(dimethylamino)-2-phenylacetyl]-4-[4-[4-[4-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-1,3-thiazolidin-2-yl]-N-methylpropanamide (PubChem CID 58432479) has the molecular formula C50H56N8O3S and a molecular weight of 849.12 g/mol. Its IUPAC name is 3-[(4R)-3-[2-(dimethylamino)-2-phenylacetyl]-4-[4-[4-[4-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-1,3-thiazolidin-2-yl]-N-methylpropanamide.

Molecular Properties

• Compound Name: 3-[(4R)-3-[2-(dimethylamino)-2-phenylacetyl]-4-[4-[4-[4-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-1,3-thiazolidin-2-yl]-N-methylpropanamide
• PubChem CID: 58432479
• Molecular Formula: C50H56N8O3S
• Molecular Weight: 849.12 g/mol
• Exact Mass: 848.42
• IUPAC Name: 3-[(4R)-3-[2-(dimethylamino)-2-phenylacetyl]-4-[4-[4-[4-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-1,3-thiazolidin-2-yl]-N-methylpropanamide
• SMILES: CNC(=O)CCC1SC[C@@H](C2=NC=C(c3ccc(-c4ccc(-c5cnc([C@@H]6CCCN6C(=O)[C@@H](c6ccccc6)N(C)C)[nH]5)cc4)cc3)C2)N1C(=O)C(c1ccccc1)N(C)C
• InChI: InChI=1S/C50H56N8O3S/c1-51-44(59)26-27-45-58(50(61)47(56(4)5)38-15-10-7-11-16-38)43(32-62-45)40-29-39(30-52-40)35-20-18-33(19-21-35)34-22-24-36(25-23-34)41-31-53-48(54-41)42-17-12-28-57(42)49(60)46(55(2)3)37-13-8-6-9-14-37/h6-11,13-16,18-25,30-31,42-43,45-47H,12,17,26-29,32H2,1-5H3,(H,51,59)(H,53,54)/t42-,43-,45?,46+,47?/m0/s1
• InChIKey: CTWACRAUJQMVRO-OLDIUUAISA-N
• XLogP: 7.99
• TPSA: 117.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	849.12
LogP ≤ 5	7.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 3-[(4R)-3-[2-(dimethylamino)-2-phenylacetyl]-4-[4-[4-[4-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-1,3-thiazolidin-2-yl]-N-methylpropanamide (CID 58432479) is 3-[(4R)-3-[2-(dimethylamino)-2-phenylacetyl]-4-[4-[4-[4-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-1,3-thiazolidin-2-yl]-N-methylpropanamide.

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

The canonical SMILES for 3-[(4R)-3-[2-(dimethylamino)-2-phenylacetyl]-4-[4-[4-[4-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-1,3-thiazolidin-2-yl]-N-methylpropanamide is CNC(=O)CCC1SC[C@@H](C2=NC=C(c3ccc(-c4ccc(-c5cnc([C@@H]6CCCN6C(=O)[C@@H](c6ccccc6)N(C)C)[nH]5)cc4)cc3)C2)N1C(=O)C(c1ccccc1)N(C)C.

What is the InChIKey of 3-[(4R)-3-[2-(dimethylamino)-2-phenylacetyl]-4-[4-[4-[4-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-1,3-thiazolidin-2-yl]-N-methylpropanamide?

The InChIKey is CTWACRAUJQMVRO-OLDIUUAISA-N. The full InChI is InChI=1S/C50H56N8O3S/c1-51-44(59)26-27-45-58(50(61)47(56(4)5)38-15-10-7-11-16-38)43(32-62-45)40-29-39(30-52-40)35-20-18-33(19-21-35)34-22-24-36(25-23-34)41-31-53-48(54-41)42-17-12-28-57(42)49(60)46(55(2)3)37-13-8-6-9-14-37/h6-11,13-16,18-25,30-31,42-43,45-47H,12,17,26-29,32H2,1-5H3,(H,51,59)(H,53,54)/t42-,43-,45?,46+,47?/m0/s1.

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

3-[(4R)-3-[2-(dimethylamino)-2-phenylacetyl]-4-[4-[4-[4-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-1,3-thiazolidin-2-yl]-N-methylpropanamide has a molecular weight of 849.12 g/mol, XLogP of 7.99, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(4R)-3-[2-(dimethylamino)-2-phenylacetyl]-4-[4-[4-[4-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-1,3-thiazolidin-2-yl]-N-methylpropanamide is sourced from PubChem (CID 58432479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).