N-(1,3-benzothiazol-2-yl)-2-[5-[1-(cyclohexylmethyl)-5-methylpyrazol-4-yl]-6-[[4-[3-[[(2S)-1-[(2S,4R)-2-[(4-ethynylphenyl)methylcarbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]azetidin-1-yl]-3-fluorophenyl]sulfonylcarbamoyl]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxamide

C64H68FN11O8S2 — CID 167520810

About N-(1,3-benzothiazol-2-yl)-2-[5-[1-(cyclohexylmethyl)-5-methylpyrazol-4-yl]-6-[[4-[3-[[(2S)-1-[(2S,4R)-2-[(4-ethynylphenyl)methylcarbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]azetidin-1-yl]-3-fluorophenyl]sulfonylcarbamoyl]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxamide

N-(1,3-benzothiazol-2-yl)-2-[5-[1-(cyclohexylmethyl)-5-methylpyrazol-4-yl]-6-[[4-[3-[[(2S)-1-[(2S,4R)-2-[(4-ethynylphenyl)methylcarbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]azetidin-1-yl]-3-fluorophenyl]sulfonylcarbamoyl]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxamide (PubChem CID 167520810) has the molecular formula C64H68FN11O8S2 and a molecular weight of 1202.45 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-yl)-2-[5-[1-(cyclohexylmethyl)-5-methylpyrazol-4-yl]-6-[[4-[3-[[(2S)-1-[(2S,4R)-2-[(4-ethynylphenyl)methylcarbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]azetidin-1-yl]-3-fluorophenyl]sulfonylcarbamoyl]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxamide.

Molecular Properties

• Compound Name: N-(1,3-benzothiazol-2-yl)-2-[5-[1-(cyclohexylmethyl)-5-methylpyrazol-4-yl]-6-[[4-[3-[[(2S)-1-[(2S,4R)-2-[(4-ethynylphenyl)methylcarbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]azetidin-1-yl]-3-fluorophenyl]sulfonylcarbamoyl]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxamide
• PubChem CID: 167520810
• Molecular Formula: C64H68FN11O8S2
• Molecular Weight: 1202.45 g/mol
• Exact Mass: 1201.47
• IUPAC Name: N-(1,3-benzothiazol-2-yl)-2-[5-[1-(cyclohexylmethyl)-5-methylpyrazol-4-yl]-6-[[4-[3-[[(2S)-1-[(2S,4R)-2-[(4-ethynylphenyl)methylcarbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]azetidin-1-yl]-3-fluorophenyl]sulfonylcarbamoyl]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxamide
• SMILES: C#Cc1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)C2CN(c3ccc(S(=O)(=O)NC(=O)c4nc(N5CCc6cccc(C(=O)Nc7nc8ccccc8s7)c6C5)ccc4-c4cnn(CC5CCCCC5)c4C)cc3F)C2)C(C)(C)C)cc1
• InChI: InChI=1S/C64H68FN11O8S2/c1-6-39-19-21-40(22-20-39)31-66-60(80)53-29-44(77)36-75(53)62(82)57(64(3,4)5)70-58(78)43-34-74(35-43)52-25-23-45(30-50(52)65)86(83,84)72-61(81)56-46(48-32-67-76(38(48)2)33-41-13-8-7-9-14-41)24-26-55(69-56)73-28-27-42-15-12-16-47(49(42)37-73)59(79)71-63-68-51-17-10-11-18-54(51)85-63/h1,10-12,15-26,30,32,41,43-44,53,57,77H,7-9,13-14,27-29,31,33-37H2,2-5H3,(H,66,80)(H,70,78)(H,72,81)(H,68,71,79)/t44-,53+,57-/m1/s1
• InChIKey: RMSFURQUYZLRSZ-SPZQGSMHSA-N
• XLogP: 7.74
• TPSA: 241.16 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 16
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1202.45
LogP ≤ 5	7.74
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-yl)-2-[5-[1-(cyclohexylmethyl)-5-methylpyrazol-4-yl]-6-[[4-[3-[[(2S)-1-[(2S,4R)-2-[(4-ethynylphenyl)methylcarbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]azetidin-1-yl]-3-fluorophenyl]sulfonylcarbamoyl]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxamide?

The IUPAC name of N-(1,3-benzothiazol-2-yl)-2-[5-[1-(cyclohexylmethyl)-5-methylpyrazol-4-yl]-6-[[4-[3-[[(2S)-1-[(2S,4R)-2-[(4-ethynylphenyl)methylcarbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]azetidin-1-yl]-3-fluorophenyl]sulfonylcarbamoyl]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxamide (CID 167520810) is N-(1,3-benzothiazol-2-yl)-2-[5-[1-(cyclohexylmethyl)-5-methylpyrazol-4-yl]-6-[[4-[3-[[(2S)-1-[(2S,4R)-2-[(4-ethynylphenyl)methylcarbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]azetidin-1-yl]-3-fluorophenyl]sulfonylcarbamoyl]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxamide.

What is the SMILES notation for N-(1,3-benzothiazol-2-yl)-2-[5-[1-(cyclohexylmethyl)-5-methylpyrazol-4-yl]-6-[[4-[3-[[(2S)-1-[(2S,4R)-2-[(4-ethynylphenyl)methylcarbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]azetidin-1-yl]-3-fluorophenyl]sulfonylcarbamoyl]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxamide?

The canonical SMILES for N-(1,3-benzothiazol-2-yl)-2-[5-[1-(cyclohexylmethyl)-5-methylpyrazol-4-yl]-6-[[4-[3-[[(2S)-1-[(2S,4R)-2-[(4-ethynylphenyl)methylcarbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]azetidin-1-yl]-3-fluorophenyl]sulfonylcarbamoyl]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxamide is C#Cc1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)C2CN(c3ccc(S(=O)(=O)NC(=O)c4nc(N5CCc6cccc(C(=O)Nc7nc8ccccc8s7)c6C5)ccc4-c4cnn(CC5CCCCC5)c4C)cc3F)C2)C(C)(C)C)cc1.

What is the InChIKey of N-(1,3-benzothiazol-2-yl)-2-[5-[1-(cyclohexylmethyl)-5-methylpyrazol-4-yl]-6-[[4-[3-[[(2S)-1-[(2S,4R)-2-[(4-ethynylphenyl)methylcarbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]azetidin-1-yl]-3-fluorophenyl]sulfonylcarbamoyl]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxamide?

The InChIKey is RMSFURQUYZLRSZ-SPZQGSMHSA-N. The full InChI is InChI=1S/C64H68FN11O8S2/c1-6-39-19-21-40(22-20-39)31-66-60(80)53-29-44(77)36-75(53)62(82)57(64(3,4)5)70-58(78)43-34-74(35-43)52-25-23-45(30-50(52)65)86(83,84)72-61(81)56-46(48-32-67-76(38(48)2)33-41-13-8-7-9-14-41)24-26-55(69-56)73-28-27-42-15-12-16-47(49(42)37-73)59(79)71-63-68-51-17-10-11-18-54(51)85-63/h1,10-12,15-26,30,32,41,43-44,53,57,77H,7-9,13-14,27-29,31,33-37H2,2-5H3,(H,66,80)(H,70,78)(H,72,81)(H,68,71,79)/t44-,53+,57-/m1/s1.

What are the key properties of N-(1,3-benzothiazol-2-yl)-2-[5-[1-(cyclohexylmethyl)-5-methylpyrazol-4-yl]-6-[[4-[3-[[(2S)-1-[(2S,4R)-2-[(4-ethynylphenyl)methylcarbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]azetidin-1-yl]-3-fluorophenyl]sulfonylcarbamoyl]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxamide?

N-(1,3-benzothiazol-2-yl)-2-[5-[1-(cyclohexylmethyl)-5-methylpyrazol-4-yl]-6-[[4-[3-[[(2S)-1-[(2S,4R)-2-[(4-ethynylphenyl)methylcarbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]azetidin-1-yl]-3-fluorophenyl]sulfonylcarbamoyl]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxamide has a molecular weight of 1202.45 g/mol, XLogP of 7.74, 16 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1,3-benzothiazol-2-yl)-2-[5-[1-(cyclohexylmethyl)-5-methylpyrazol-4-yl]-6-[[4-[3-[[(2S)-1-[(2S,4R)-2-[(4-ethynylphenyl)methylcarbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]azetidin-1-yl]-3-fluorophenyl]sulfonylcarbamoyl]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxamide is sourced from PubChem (CID 167520810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).