N-(1,3-benzothiazol-2-yl)-2-[5-[1-(cyclohexylmethyl)-5-methylpyrazol-4-yl]-6-[4-[4-[2-[[[(2S,4R)-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenyl]piperidin-1-yl]piperidine-1-carbonyl]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxamide

C70H83FN12O6S2 — CID 176788078

About N-(1,3-benzothiazol-2-yl)-2-[5-[1-(cyclohexylmethyl)-5-methylpyrazol-4-yl]-6-[4-[4-[2-[[[(2S,4R)-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenyl]piperidin-1-yl]piperidine-1-carbonyl]-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-[4-[2-[[[(2S,4R)-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenyl]piperidin-1-yl]piperidine-1-carbonyl]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxamide (PubChem CID 176788078) has the molecular formula C70H83FN12O6S2 and a molecular weight of 1271.64 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-yl)-2-[5-[1-(cyclohexylmethyl)-5-methylpyrazol-4-yl]-6-[4-[4-[2-[[[(2S,4R)-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenyl]piperidin-1-yl]piperidine-1-carbonyl]-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-[4-[2-[[[(2S,4R)-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenyl]piperidin-1-yl]piperidine-1-carbonyl]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxamide
• PubChem CID: 176788078
• Molecular Formula: C70H83FN12O6S2
• Molecular Weight: 1271.64 g/mol
• Exact Mass: 1270.60
• IUPAC Name: N-(1,3-benzothiazol-2-yl)-2-[5-[1-(cyclohexylmethyl)-5-methylpyrazol-4-yl]-6-[4-[4-[2-[[[(2S,4R)-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenyl]piperidin-1-yl]piperidine-1-carbonyl]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxamide
• SMILES: Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)C2(F)CC2)C(C)(C)C)c(C2CCN(C3CCN(C(=O)c4nc(N5CCc6cccc(C(=O)Nc7nc8ccccc8s7)c6C5)ccc4-c4cnn(CC5CCCCC5)c4C)CC3)CC2)c1
• InChI: InChI=1S/C70H83FN12O6S2/c1-42-61(90-41-73-42)47-18-19-48(36-72-64(86)57-35-50(84)39-82(57)66(88)62(69(3,4)5)77-67(89)70(71)27-28-70)53(34-47)46-22-29-79(30-23-46)49-25-32-80(33-26-49)65(87)60-51(54-37-74-83(43(54)2)38-44-12-7-6-8-13-44)20-21-59(76-60)81-31-24-45-14-11-15-52(55(45)40-81)63(85)78-68-75-56-16-9-10-17-58(56)91-68/h9-11,14-21,34,37,41,44,46,49-50,57,62,84H,6-8,12-13,22-33,35-36,38-40H2,1-5H3,(H,72,86)(H,77,89)(H,75,78,85)/t50-,57+,62-/m1/s1
• InChIKey: PZOGAKIONHCWAA-CXQZPSAESA-N
• XLogP: 10.79
• TPSA: 211.12 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 16
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1271.64
LogP ≤ 5	10.79
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

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-[4-[2-[[[(2S,4R)-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenyl]piperidin-1-yl]piperidine-1-carbonyl]-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-[4-[2-[[[(2S,4R)-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenyl]piperidin-1-yl]piperidine-1-carbonyl]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxamide (CID 176788078) is N-(1,3-benzothiazol-2-yl)-2-[5-[1-(cyclohexylmethyl)-5-methylpyrazol-4-yl]-6-[4-[4-[2-[[[(2S,4R)-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenyl]piperidin-1-yl]piperidine-1-carbonyl]-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-[4-[2-[[[(2S,4R)-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenyl]piperidin-1-yl]piperidine-1-carbonyl]-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-[4-[2-[[[(2S,4R)-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenyl]piperidin-1-yl]piperidine-1-carbonyl]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxamide is Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)C2(F)CC2)C(C)(C)C)c(C2CCN(C3CCN(C(=O)c4nc(N5CCc6cccc(C(=O)Nc7nc8ccccc8s7)c6C5)ccc4-c4cnn(CC5CCCCC5)c4C)CC3)CC2)c1.

What is the InChIKey of N-(1,3-benzothiazol-2-yl)-2-[5-[1-(cyclohexylmethyl)-5-methylpyrazol-4-yl]-6-[4-[4-[2-[[[(2S,4R)-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenyl]piperidin-1-yl]piperidine-1-carbonyl]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxamide?

The InChIKey is PZOGAKIONHCWAA-CXQZPSAESA-N. The full InChI is InChI=1S/C70H83FN12O6S2/c1-42-61(90-41-73-42)47-18-19-48(36-72-64(86)57-35-50(84)39-82(57)66(88)62(69(3,4)5)77-67(89)70(71)27-28-70)53(34-47)46-22-29-79(30-23-46)49-25-32-80(33-26-49)65(87)60-51(54-37-74-83(43(54)2)38-44-12-7-6-8-13-44)20-21-59(76-60)81-31-24-45-14-11-15-52(55(45)40-81)63(85)78-68-75-56-16-9-10-17-58(56)91-68/h9-11,14-21,34,37,41,44,46,49-50,57,62,84H,6-8,12-13,22-33,35-36,38-40H2,1-5H3,(H,72,86)(H,77,89)(H,75,78,85)/t50-,57+,62-/m1/s1.

What are the key properties of N-(1,3-benzothiazol-2-yl)-2-[5-[1-(cyclohexylmethyl)-5-methylpyrazol-4-yl]-6-[4-[4-[2-[[[(2S,4R)-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenyl]piperidin-1-yl]piperidine-1-carbonyl]-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-[4-[2-[[[(2S,4R)-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenyl]piperidin-1-yl]piperidine-1-carbonyl]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxamide has a molecular weight of 1271.64 g/mol, XLogP of 10.79, 16 rotatable bonds, 4 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-[4-[2-[[[(2S,4R)-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenyl]piperidin-1-yl]piperidine-1-carbonyl]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxamide is sourced from PubChem (CID 176788078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).