[(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]-5-methylpyrrolidin-2-yl]-[(3R)-3-[cyclopropyl(methyl)amino]pyrrolidin-1-yl]methanone

C36H43Cl2N5O2S — CID 58006924

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]-5-methylpyrrolidin-2-yl]-[(3R)-3-[cyclopropyl(methyl)amino]pyrrolidin-1-yl]methanone

[(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]-5-methylpyrrolidin-2-yl]-[(3R)-3-[cyclopropyl(methyl)amino]pyrrolidin-1-yl]methanone (PubChem CID 58006924) has the molecular formula C36H43Cl2N5O2S and a molecular weight of 680.75 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]-5-methylpyrrolidin-2-yl]-[(3R)-3-[cyclopropyl(methyl)amino]pyrrolidin-1-yl]methanone.

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]-5-methylpyrrolidin-2-yl]-[(3R)-3-[cyclopropyl(methyl)amino]pyrrolidin-1-yl]methanone
• PubChem CID: 58006924
• Molecular Formula: C36H43Cl2N5O2S
• Molecular Weight: 680.75 g/mol
• Exact Mass: 679.25
• 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]-5-methylpyrrolidin-2-yl]-[(3R)-3-[cyclopropyl(methyl)amino]pyrrolidin-1-yl]methanone
• SMILES: CC(C)C1=C(C(=O)N2[C@H](C)CC[C@H]2C(=O)N2CC[C@@H](N(C)C3CC3)C2)SC2=N[C@@](C)(c3ccc(Cl)cc3)[C@@H](c3ccc(Cl)cc3)N21
• InChI: InChI=1S/C36H43Cl2N5O2S/c1-21(2)30-31(34(45)42-22(3)6-17-29(42)33(44)41-19-18-28(20-41)40(5)27-15-16-27)46-35-39-36(4,24-9-13-26(38)14-10-24)32(43(30)35)23-7-11-25(37)12-8-23/h7-14,21-22,27-29,32H,6,15-20H2,1-5H3/t22-,28-,29+,32-,36+/m1/s1
• InChIKey: WXKQYCZQCZCFLR-GTVZXTIFSA-N
• XLogP: 7.31
• TPSA: 59.46 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	680.75
LogP ≤ 5	7.31
H-Bond Donors ≤ 5	0
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]-5-methylpyrrolidin-2-yl]-[(3R)-3-[cyclopropyl(methyl)amino]pyrrolidin-1-yl]methanone?

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]-5-methylpyrrolidin-2-yl]-[(3R)-3-[cyclopropyl(methyl)amino]pyrrolidin-1-yl]methanone (CID 58006924) 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]-5-methylpyrrolidin-2-yl]-[(3R)-3-[cyclopropyl(methyl)amino]pyrrolidin-1-yl]methanone.

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]-5-methylpyrrolidin-2-yl]-[(3R)-3-[cyclopropyl(methyl)amino]pyrrolidin-1-yl]methanone?

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]-5-methylpyrrolidin-2-yl]-[(3R)-3-[cyclopropyl(methyl)amino]pyrrolidin-1-yl]methanone is CC(C)C1=C(C(=O)N2[C@H](C)CC[C@H]2C(=O)N2CC[C@@H](N(C)C3CC3)C2)SC2=N[C@@](C)(c3ccc(Cl)cc3)[C@@H](c3ccc(Cl)cc3)N21.

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]-5-methylpyrrolidin-2-yl]-[(3R)-3-[cyclopropyl(methyl)amino]pyrrolidin-1-yl]methanone?

The InChIKey is WXKQYCZQCZCFLR-GTVZXTIFSA-N. The full InChI is InChI=1S/C36H43Cl2N5O2S/c1-21(2)30-31(34(45)42-22(3)6-17-29(42)33(44)41-19-18-28(20-41)40(5)27-15-16-27)46-35-39-36(4,24-9-13-26(38)14-10-24)32(43(30)35)23-7-11-25(37)12-8-23/h7-14,21-22,27-29,32H,6,15-20H2,1-5H3/t22-,28-,29+,32-,36+/m1/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]-5-methylpyrrolidin-2-yl]-[(3R)-3-[cyclopropyl(methyl)amino]pyrrolidin-1-yl]methanone?

[(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]-5-methylpyrrolidin-2-yl]-[(3R)-3-[cyclopropyl(methyl)amino]pyrrolidin-1-yl]methanone has a molecular weight of 680.75 g/mol, XLogP of 7.31, 7 rotatable bonds, 0 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]-5-methylpyrrolidin-2-yl]-[(3R)-3-[cyclopropyl(methyl)amino]pyrrolidin-1-yl]methanone is sourced from PubChem (CID 58006924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).