(6R)-7-[(2S,4R)-1-[(5R,6S)-5-(4-chloro-3-fluorophenyl)-6-(6-chloro-3-pyridinyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-4-fluoropyrrolidine-2-carbonyl]-4-[(2-methylpropan-2-yl)oxycarbonyl]-4,7-diazaspiro[2.5]octane-6-carboxylic acid

C38H42Cl2F2N6O6S — CID 58542329

About (6R)-7-[(2S,4R)-1-[(5R,6S)-5-(4-chloro-3-fluorophenyl)-6-(6-chloro-3-pyridinyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-4-fluoropyrrolidine-2-carbonyl]-4-[(2-methylpropan-2-yl)oxycarbonyl]-4,7-diazaspiro[2.5]octane-6-carboxylic acid

(6R)-7-[(2S,4R)-1-[(5R,6S)-5-(4-chloro-3-fluorophenyl)-6-(6-chloro-3-pyridinyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-4-fluoropyrrolidine-2-carbonyl]-4-[(2-methylpropan-2-yl)oxycarbonyl]-4,7-diazaspiro[2.5]octane-6-carboxylic acid (PubChem CID 58542329) has the molecular formula C38H42Cl2F2N6O6S and a molecular weight of 819.76 g/mol. Its IUPAC name is (6R)-7-[(2S,4R)-1-[(5R,6S)-5-(4-chloro-3-fluorophenyl)-6-(6-chloro-3-pyridinyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-4-fluoropyrrolidine-2-carbonyl]-4-[(2-methylpropan-2-yl)oxycarbonyl]-4,7-diazaspiro[2.5]octane-6-carboxylic acid.

Molecular Properties

• Compound Name: (6R)-7-[(2S,4R)-1-[(5R,6S)-5-(4-chloro-3-fluorophenyl)-6-(6-chloro-3-pyridinyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-4-fluoropyrrolidine-2-carbonyl]-4-[(2-methylpropan-2-yl)oxycarbonyl]-4,7-diazaspiro[2.5]octane-6-carboxylic acid
• PubChem CID: 58542329
• Molecular Formula: C38H42Cl2F2N6O6S
• Molecular Weight: 819.76 g/mol
• Exact Mass: 818.22
• IUPAC Name: (6R)-7-[(2S,4R)-1-[(5R,6S)-5-(4-chloro-3-fluorophenyl)-6-(6-chloro-3-pyridinyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-4-fluoropyrrolidine-2-carbonyl]-4-[(2-methylpropan-2-yl)oxycarbonyl]-4,7-diazaspiro[2.5]octane-6-carboxylic acid
• SMILES: CC(C)C1=C(C(=O)N2C[C@H](F)C[C@H]2C(=O)N2CC3(CC3)N(C(=O)OC(C)(C)C)C[C@@H]2C(=O)O)SC2=N[C@@](C)(c3ccc(Cl)nc3)[C@@H](c3ccc(Cl)c(F)c3)N21
• InChI: InChI=1S/C38H42Cl2F2N6O6S/c1-19(2)28-29(55-34-44-37(6,21-8-10-27(40)43-15-21)30(48(28)34)20-7-9-23(39)24(42)13-20)32(50)45-16-22(41)14-25(45)31(49)46-18-38(11-12-38)47(17-26(46)33(51)52)35(53)54-36(3,4)5/h7-10,13,15,19,22,25-26,30H,11-12,14,16-18H2,1-6H3,(H,51,52)/t22-,25+,26-,30-,37+/m1/s1
• InChIKey: KLIKVJBXVOZMPZ-PLTWZJJZSA-N
• XLogP: 6.77
• TPSA: 135.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	819.76
LogP ≤ 5	6.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6R)-7-[(2S,4R)-1-[(5R,6S)-5-(4-chloro-3-fluorophenyl)-6-(6-chloro-3-pyridinyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-4-fluoropyrrolidine-2-carbonyl]-4-[(2-methylpropan-2-yl)oxycarbonyl]-4,7-diazaspiro[2.5]octane-6-carboxylic acid?

The IUPAC name of (6R)-7-[(2S,4R)-1-[(5R,6S)-5-(4-chloro-3-fluorophenyl)-6-(6-chloro-3-pyridinyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-4-fluoropyrrolidine-2-carbonyl]-4-[(2-methylpropan-2-yl)oxycarbonyl]-4,7-diazaspiro[2.5]octane-6-carboxylic acid (CID 58542329) is (6R)-7-[(2S,4R)-1-[(5R,6S)-5-(4-chloro-3-fluorophenyl)-6-(6-chloro-3-pyridinyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-4-fluoropyrrolidine-2-carbonyl]-4-[(2-methylpropan-2-yl)oxycarbonyl]-4,7-diazaspiro[2.5]octane-6-carboxylic acid.

What is the SMILES notation for (6R)-7-[(2S,4R)-1-[(5R,6S)-5-(4-chloro-3-fluorophenyl)-6-(6-chloro-3-pyridinyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-4-fluoropyrrolidine-2-carbonyl]-4-[(2-methylpropan-2-yl)oxycarbonyl]-4,7-diazaspiro[2.5]octane-6-carboxylic acid?

The canonical SMILES for (6R)-7-[(2S,4R)-1-[(5R,6S)-5-(4-chloro-3-fluorophenyl)-6-(6-chloro-3-pyridinyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-4-fluoropyrrolidine-2-carbonyl]-4-[(2-methylpropan-2-yl)oxycarbonyl]-4,7-diazaspiro[2.5]octane-6-carboxylic acid is CC(C)C1=C(C(=O)N2C[C@H](F)C[C@H]2C(=O)N2CC3(CC3)N(C(=O)OC(C)(C)C)C[C@@H]2C(=O)O)SC2=N[C@@](C)(c3ccc(Cl)nc3)[C@@H](c3ccc(Cl)c(F)c3)N21.

What is the InChIKey of (6R)-7-[(2S,4R)-1-[(5R,6S)-5-(4-chloro-3-fluorophenyl)-6-(6-chloro-3-pyridinyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-4-fluoropyrrolidine-2-carbonyl]-4-[(2-methylpropan-2-yl)oxycarbonyl]-4,7-diazaspiro[2.5]octane-6-carboxylic acid?

The InChIKey is KLIKVJBXVOZMPZ-PLTWZJJZSA-N. The full InChI is InChI=1S/C38H42Cl2F2N6O6S/c1-19(2)28-29(55-34-44-37(6,21-8-10-27(40)43-15-21)30(48(28)34)20-7-9-23(39)24(42)13-20)32(50)45-16-22(41)14-25(45)31(49)46-18-38(11-12-38)47(17-26(46)33(51)52)35(53)54-36(3,4)5/h7-10,13,15,19,22,25-26,30H,11-12,14,16-18H2,1-6H3,(H,51,52)/t22-,25+,26-,30-,37+/m1/s1.

What are the key properties of (6R)-7-[(2S,4R)-1-[(5R,6S)-5-(4-chloro-3-fluorophenyl)-6-(6-chloro-3-pyridinyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-4-fluoropyrrolidine-2-carbonyl]-4-[(2-methylpropan-2-yl)oxycarbonyl]-4,7-diazaspiro[2.5]octane-6-carboxylic acid?

(6R)-7-[(2S,4R)-1-[(5R,6S)-5-(4-chloro-3-fluorophenyl)-6-(6-chloro-3-pyridinyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-4-fluoropyrrolidine-2-carbonyl]-4-[(2-methylpropan-2-yl)oxycarbonyl]-4,7-diazaspiro[2.5]octane-6-carboxylic acid has a molecular weight of 819.76 g/mol, XLogP of 6.77, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-7-[(2S,4R)-1-[(5R,6S)-5-(4-chloro-3-fluorophenyl)-6-(6-chloro-3-pyridinyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-4-fluoropyrrolidine-2-carbonyl]-4-[(2-methylpropan-2-yl)oxycarbonyl]-4,7-diazaspiro[2.5]octane-6-carboxylic acid is sourced from PubChem (CID 58542329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).