(2S,5R)-1-[(5R,6S)-5,6-bis(4-chlorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-N-[(2S)-4-ethyl-7-hydroxy-2-methylheptyl]-5-methyl-N-propylpyrrolidine-2-carboxamide

C41H56Cl2N4O3S — CID 143692152

About (2S,5R)-1-[(5R,6S)-5,6-bis(4-chlorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-N-[(2S)-4-ethyl-7-hydroxy-2-methylheptyl]-5-methyl-N-propylpyrrolidine-2-carboxamide

(2S,5R)-1-[(5R,6S)-5,6-bis(4-chlorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-N-[(2S)-4-ethyl-7-hydroxy-2-methylheptyl]-5-methyl-N-propylpyrrolidine-2-carboxamide (PubChem CID 143692152) has the molecular formula C41H56Cl2N4O3S and a molecular weight of 755.90 g/mol. Its IUPAC name is (2S,5R)-1-[(5R,6S)-5,6-bis(4-chlorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-N-[(2S)-4-ethyl-7-hydroxy-2-methylheptyl]-5-methyl-N-propylpyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,5R)-1-[(5R,6S)-5,6-bis(4-chlorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-N-[(2S)-4-ethyl-7-hydroxy-2-methylheptyl]-5-methyl-N-propylpyrrolidine-2-carboxamide
• PubChem CID: 143692152
• Molecular Formula: C41H56Cl2N4O3S
• Molecular Weight: 755.90 g/mol
• Exact Mass: 754.35
• IUPAC Name: (2S,5R)-1-[(5R,6S)-5,6-bis(4-chlorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-N-[(2S)-4-ethyl-7-hydroxy-2-methylheptyl]-5-methyl-N-propylpyrrolidine-2-carboxamide
• SMILES: CCCN(C[C@@H](C)CC(CC)CCCO)C(=O)[C@@H]1CC[C@@H](C)N1C(=O)C1=C(C(C)C)N2C(=N[C@@](C)(c3ccc(Cl)cc3)[C@H]2c2ccc(Cl)cc2)S1
• InChI: InChI=1S/C41H56Cl2N4O3S/c1-8-22-45(25-27(5)24-29(9-2)11-10-23-48)38(49)34-21-12-28(6)46(34)39(50)36-35(26(3)4)47-37(30-13-17-32(42)18-14-30)41(7,44-40(47)51-36)31-15-19-33(43)20-16-31/h13-20,26-29,34,37,48H,8-12,21-25H2,1-7H3/t27-,28+,29?,34-,37+,41-/m0/s1
• InChIKey: CVGABJGWARZPEG-YUMYNRCLSA-N
• XLogP: 9.68
• TPSA: 76.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	755.90
LogP ≤ 5	9.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-1-[(5R,6S)-5,6-bis(4-chlorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-N-[(2S)-4-ethyl-7-hydroxy-2-methylheptyl]-5-methyl-N-propylpyrrolidine-2-carboxamide?

The IUPAC name of (2S,5R)-1-[(5R,6S)-5,6-bis(4-chlorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-N-[(2S)-4-ethyl-7-hydroxy-2-methylheptyl]-5-methyl-N-propylpyrrolidine-2-carboxamide (CID 143692152) is (2S,5R)-1-[(5R,6S)-5,6-bis(4-chlorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-N-[(2S)-4-ethyl-7-hydroxy-2-methylheptyl]-5-methyl-N-propylpyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,5R)-1-[(5R,6S)-5,6-bis(4-chlorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-N-[(2S)-4-ethyl-7-hydroxy-2-methylheptyl]-5-methyl-N-propylpyrrolidine-2-carboxamide?

The canonical SMILES for (2S,5R)-1-[(5R,6S)-5,6-bis(4-chlorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-N-[(2S)-4-ethyl-7-hydroxy-2-methylheptyl]-5-methyl-N-propylpyrrolidine-2-carboxamide is CCCN(C[C@@H](C)CC(CC)CCCO)C(=O)[C@@H]1CC[C@@H](C)N1C(=O)C1=C(C(C)C)N2C(=N[C@@](C)(c3ccc(Cl)cc3)[C@H]2c2ccc(Cl)cc2)S1.

What is the InChIKey of (2S,5R)-1-[(5R,6S)-5,6-bis(4-chlorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-N-[(2S)-4-ethyl-7-hydroxy-2-methylheptyl]-5-methyl-N-propylpyrrolidine-2-carboxamide?

The InChIKey is CVGABJGWARZPEG-YUMYNRCLSA-N. The full InChI is InChI=1S/C41H56Cl2N4O3S/c1-8-22-45(25-27(5)24-29(9-2)11-10-23-48)38(49)34-21-12-28(6)46(34)39(50)36-35(26(3)4)47-37(30-13-17-32(42)18-14-30)41(7,44-40(47)51-36)31-15-19-33(43)20-16-31/h13-20,26-29,34,37,48H,8-12,21-25H2,1-7H3/t27-,28+,29?,34-,37+,41-/m0/s1.

What are the key properties of (2S,5R)-1-[(5R,6S)-5,6-bis(4-chlorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-N-[(2S)-4-ethyl-7-hydroxy-2-methylheptyl]-5-methyl-N-propylpyrrolidine-2-carboxamide?

(2S,5R)-1-[(5R,6S)-5,6-bis(4-chlorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-N-[(2S)-4-ethyl-7-hydroxy-2-methylheptyl]-5-methyl-N-propylpyrrolidine-2-carboxamide has a molecular weight of 755.90 g/mol, XLogP of 9.68, 15 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,5R)-1-[(5R,6S)-5,6-bis(4-chlorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-N-[(2S)-4-ethyl-7-hydroxy-2-methylheptyl]-5-methyl-N-propylpyrrolidine-2-carboxamide is sourced from PubChem (CID 143692152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).