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

C67H79FN12O7S2 — CID 167520062

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

N-(1,3-benzothiazol-2-yl)-2-[5-[1-(cyclohexylmethyl)-5-methylpyrazol-4-yl]-6-[5-[[(3S)-3-[[(2S,4R)-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]amino]pentylcarbamoyl]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxamide (PubChem CID 167520062) has the molecular formula C67H79FN12O7S2 and a molecular weight of 1247.58 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-yl)-2-[5-[1-(cyclohexylmethyl)-5-methylpyrazol-4-yl]-6-[5-[[(3S)-3-[[(2S,4R)-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]amino]pentylcarbamoyl]-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-[5-[[(3S)-3-[[(2S,4R)-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]amino]pentylcarbamoyl]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxamide
• PubChem CID: 167520062
• Molecular Formula: C67H79FN12O7S2
• Molecular Weight: 1247.58 g/mol
• Exact Mass: 1246.56
• IUPAC Name: N-(1,3-benzothiazol-2-yl)-2-[5-[1-(cyclohexylmethyl)-5-methylpyrazol-4-yl]-6-[5-[[(3S)-3-[[(2S,4R)-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]amino]pentylcarbamoyl]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxamide
• SMILES: Cc1ncsc1-c1ccc([C@H](CC(=O)NCCCCCNC(=O)c2nc(N3CCc4cccc(C(=O)Nc5nc6ccccc6s5)c4C3)ccc2-c2cnn(CC3CCCCC3)c2C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)C2(F)CC2)C(C)(C)C)cc1
• InChI: InChI=1S/C67H79FN12O7S2/c1-40-58(88-39-71-40)45-23-21-44(22-24-45)52(73-61(84)53-33-46(81)37-79(53)63(86)59(66(3,4)5)76-64(87)67(68)28-29-67)34-56(82)69-30-12-7-13-31-70-62(85)57-47(49-35-72-80(41(49)2)36-42-15-8-6-9-16-42)25-26-55(75-57)78-32-27-43-17-14-18-48(50(43)38-78)60(83)77-65-74-51-19-10-11-20-54(51)89-65/h10-11,14,17-26,35,39,42,46,52-53,59,81H,6-9,12-13,15-16,27-34,36-38H2,1-5H3,(H,69,82)(H,70,85)(H,73,84)(H,76,87)(H,74,77,83)/t46-,52+,53+,59-/m1/s1
• InChIKey: XRIHRGOKMWYIKQ-XNXATFTQSA-N
• XLogP: 9.95
• TPSA: 245.77 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 15
• Rotatable Bonds: 22
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1247.58
LogP ≤ 5	9.95
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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-[5-[[(3S)-3-[[(2S,4R)-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]amino]pentylcarbamoyl]-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-[5-[[(3S)-3-[[(2S,4R)-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]amino]pentylcarbamoyl]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxamide (CID 167520062) is N-(1,3-benzothiazol-2-yl)-2-[5-[1-(cyclohexylmethyl)-5-methylpyrazol-4-yl]-6-[5-[[(3S)-3-[[(2S,4R)-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]amino]pentylcarbamoyl]-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-[5-[[(3S)-3-[[(2S,4R)-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]amino]pentylcarbamoyl]-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-[5-[[(3S)-3-[[(2S,4R)-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]amino]pentylcarbamoyl]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxamide is Cc1ncsc1-c1ccc([C@H](CC(=O)NCCCCCNC(=O)c2nc(N3CCc4cccc(C(=O)Nc5nc6ccccc6s5)c4C3)ccc2-c2cnn(CC3CCCCC3)c2C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)C2(F)CC2)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-[5-[[(3S)-3-[[(2S,4R)-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]amino]pentylcarbamoyl]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxamide?

The InChIKey is XRIHRGOKMWYIKQ-XNXATFTQSA-N. The full InChI is InChI=1S/C67H79FN12O7S2/c1-40-58(88-39-71-40)45-23-21-44(22-24-45)52(73-61(84)53-33-46(81)37-79(53)63(86)59(66(3,4)5)76-64(87)67(68)28-29-67)34-56(82)69-30-12-7-13-31-70-62(85)57-47(49-35-72-80(41(49)2)36-42-15-8-6-9-16-42)25-26-55(75-57)78-32-27-43-17-14-18-48(50(43)38-78)60(83)77-65-74-51-19-10-11-20-54(51)89-65/h10-11,14,17-26,35,39,42,46,52-53,59,81H,6-9,12-13,15-16,27-34,36-38H2,1-5H3,(H,69,82)(H,70,85)(H,73,84)(H,76,87)(H,74,77,83)/t46-,52+,53+,59-/m1/s1.

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

N-(1,3-benzothiazol-2-yl)-2-[5-[1-(cyclohexylmethyl)-5-methylpyrazol-4-yl]-6-[5-[[(3S)-3-[[(2S,4R)-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]amino]pentylcarbamoyl]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxamide has a molecular weight of 1247.58 g/mol, XLogP of 9.95, 22 rotatable bonds, 6 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-[5-[[(3S)-3-[[(2S,4R)-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]amino]pentylcarbamoyl]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxamide is sourced from PubChem (CID 167520062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).