tert-butyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[4-[2-[[1-[(2S,4R)-4-hydroxy-2-[[(1R)-2,2,2-trifluoro-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]cyclohexyl]oxy-2-methylphenyl]pyridine-2-carboxylate

C65H71F3N8O8S2 — CID 170323915

About tert-butyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[4-[2-[[1-[(2S,4R)-4-hydroxy-2-[[(1R)-2,2,2-trifluoro-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]cyclohexyl]oxy-2-methylphenyl]pyridine-2-carboxylate

tert-butyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[4-[2-[[1-[(2S,4R)-4-hydroxy-2-[[(1R)-2,2,2-trifluoro-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]cyclohexyl]oxy-2-methylphenyl]pyridine-2-carboxylate (PubChem CID 170323915) has the molecular formula C65H71F3N8O8S2 and a molecular weight of 1213.46 g/mol. Its IUPAC name is tert-butyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[4-[2-[[1-[(2S,4R)-4-hydroxy-2-[[(1R)-2,2,2-trifluoro-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]cyclohexyl]oxy-2-methylphenyl]pyridine-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[4-[2-[[1-[(2S,4R)-4-hydroxy-2-[[(1R)-2,2,2-trifluoro-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]cyclohexyl]oxy-2-methylphenyl]pyridine-2-carboxylate
• PubChem CID: 170323915
• Molecular Formula: C65H71F3N8O8S2
• Molecular Weight: 1213.46 g/mol
• Exact Mass: 1212.48
• IUPAC Name: tert-butyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[4-[2-[[1-[(2S,4R)-4-hydroxy-2-[[(1R)-2,2,2-trifluoro-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]cyclohexyl]oxy-2-methylphenyl]pyridine-2-carboxylate
• SMILES: Cc1ncsc1-c1ccc([C@@H](NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)C(NC(=O)CC2CCC(Oc3cccc(-c4ccc(N5CCc6cccc(C(=O)Nc7nc8ccccc8s7)c6C5)nc4C(=O)OC(C)(C)C)c3C)CC2)C(C)(C)C)C(F)(F)F)cc1
• InChI: InChI=1S/C65H71F3N8O8S2/c1-36-44(45-27-28-52(71-54(45)61(82)84-64(6,7)8)75-30-29-39-13-11-15-46(47(39)34-75)58(79)74-62-70-48-16-9-10-18-51(48)86-62)14-12-17-50(36)83-43-25-19-38(20-26-43)31-53(78)72-57(63(3,4)5)60(81)76-33-42(77)32-49(76)59(80)73-56(65(66,67)68)41-23-21-40(22-24-41)55-37(2)69-35-85-55/h9-18,21-24,27-28,35,38,42-43,49,56-57,77H,19-20,25-26,29-34H2,1-8H3,(H,72,78)(H,73,80)(H,70,74,79)/t38?,42-,43?,49+,56-,57?/m1/s1
• InChIKey: OFWVHAGOZXWGGT-LSCFHPEWSA-N
• XLogP: 12.11
• TPSA: 205.28 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 15
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1213.46
LogP ≤ 5	12.11
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[4-[2-[[1-[(2S,4R)-4-hydroxy-2-[[(1R)-2,2,2-trifluoro-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]cyclohexyl]oxy-2-methylphenyl]pyridine-2-carboxylate?

The IUPAC name of tert-butyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[4-[2-[[1-[(2S,4R)-4-hydroxy-2-[[(1R)-2,2,2-trifluoro-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]cyclohexyl]oxy-2-methylphenyl]pyridine-2-carboxylate (CID 170323915) is tert-butyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[4-[2-[[1-[(2S,4R)-4-hydroxy-2-[[(1R)-2,2,2-trifluoro-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]cyclohexyl]oxy-2-methylphenyl]pyridine-2-carboxylate.

What is the SMILES notation for tert-butyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[4-[2-[[1-[(2S,4R)-4-hydroxy-2-[[(1R)-2,2,2-trifluoro-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]cyclohexyl]oxy-2-methylphenyl]pyridine-2-carboxylate?

The canonical SMILES for tert-butyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[4-[2-[[1-[(2S,4R)-4-hydroxy-2-[[(1R)-2,2,2-trifluoro-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]cyclohexyl]oxy-2-methylphenyl]pyridine-2-carboxylate is Cc1ncsc1-c1ccc([C@@H](NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)C(NC(=O)CC2CCC(Oc3cccc(-c4ccc(N5CCc6cccc(C(=O)Nc7nc8ccccc8s7)c6C5)nc4C(=O)OC(C)(C)C)c3C)CC2)C(C)(C)C)C(F)(F)F)cc1.

What is the InChIKey of tert-butyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[4-[2-[[1-[(2S,4R)-4-hydroxy-2-[[(1R)-2,2,2-trifluoro-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]cyclohexyl]oxy-2-methylphenyl]pyridine-2-carboxylate?

The InChIKey is OFWVHAGOZXWGGT-LSCFHPEWSA-N. The full InChI is InChI=1S/C65H71F3N8O8S2/c1-36-44(45-27-28-52(71-54(45)61(82)84-64(6,7)8)75-30-29-39-13-11-15-46(47(39)34-75)58(79)74-62-70-48-16-9-10-18-51(48)86-62)14-12-17-50(36)83-43-25-19-38(20-26-43)31-53(78)72-57(63(3,4)5)60(81)76-33-42(77)32-49(76)59(80)73-56(65(66,67)68)41-23-21-40(22-24-41)55-37(2)69-35-85-55/h9-18,21-24,27-28,35,38,42-43,49,56-57,77H,19-20,25-26,29-34H2,1-8H3,(H,72,78)(H,73,80)(H,70,74,79)/t38?,42-,43?,49+,56-,57?/m1/s1.

What are the key properties of tert-butyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[4-[2-[[1-[(2S,4R)-4-hydroxy-2-[[(1R)-2,2,2-trifluoro-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]cyclohexyl]oxy-2-methylphenyl]pyridine-2-carboxylate?

tert-butyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[4-[2-[[1-[(2S,4R)-4-hydroxy-2-[[(1R)-2,2,2-trifluoro-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]cyclohexyl]oxy-2-methylphenyl]pyridine-2-carboxylate has a molecular weight of 1213.46 g/mol, XLogP of 12.11, 15 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[4-[2-[[1-[(2S,4R)-4-hydroxy-2-[[(1R)-2,2,2-trifluoro-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]cyclohexyl]oxy-2-methylphenyl]pyridine-2-carboxylate is sourced from PubChem (CID 170323915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).