N-(1,3-benzothiazol-2-yl)-2-[5-[1-(cyclohexylmethyl)-5-methylpyrazol-4-yl]-6-[[1-[[1-[[1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]prop-2-ynyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]azetidin-3-yl]methyl]piperidin-4-yl]sulfonylcarbamoyl]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxamide

C68H79N13O8S3 — CID 167520748

About N-(1,3-benzothiazol-2-yl)-2-[5-[1-(cyclohexylmethyl)-5-methylpyrazol-4-yl]-6-[[1-[[1-[[1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]prop-2-ynyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]azetidin-3-yl]methyl]piperidin-4-yl]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-[[1-[[1-[[1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]prop-2-ynyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]azetidin-3-yl]methyl]piperidin-4-yl]sulfonylcarbamoyl]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxamide (PubChem CID 167520748) has the molecular formula C68H79N13O8S3 and a molecular weight of 1302.66 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-yl)-2-[5-[1-(cyclohexylmethyl)-5-methylpyrazol-4-yl]-6-[[1-[[1-[[1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]prop-2-ynyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]azetidin-3-yl]methyl]piperidin-4-yl]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-[[1-[[1-[[1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]prop-2-ynyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]azetidin-3-yl]methyl]piperidin-4-yl]sulfonylcarbamoyl]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxamide
• PubChem CID: 167520748
• Molecular Formula: C68H79N13O8S3
• Molecular Weight: 1302.66 g/mol
• Exact Mass: 1301.53
• IUPAC Name: N-(1,3-benzothiazol-2-yl)-2-[5-[1-(cyclohexylmethyl)-5-methylpyrazol-4-yl]-6-[[1-[[1-[[1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]prop-2-ynyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]azetidin-3-yl]methyl]piperidin-4-yl]sulfonylcarbamoyl]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxamide
• SMILES: C#C[C@H](NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)C(NC(=O)N1CC(CN2CCC(S(=O)(=O)NC(=O)c3nc(N4CCc5cccc(C(=O)Nc6nc7ccccc7s6)c5C4)ccc3-c3cnn(CC4CCCCC4)c3C)CC2)C1)C(C)(C)C)c1ccc(-c2scnc2C)cc1
• InChI: InChI=1S/C68H79N13O8S3/c1-7-54(46-20-22-47(23-21-46)60-41(2)69-40-90-60)71-63(84)56-32-48(82)38-80(56)65(86)61(68(4,5)6)74-67(87)79-35-44(36-79)34-77-29-27-49(28-30-77)92(88,89)76-64(85)59-50(52-33-70-81(42(52)3)37-43-14-9-8-10-15-43)24-25-58(73-59)78-31-26-45-16-13-17-51(53(45)39-78)62(83)75-66-72-55-18-11-12-19-57(55)91-66/h1,11-13,16-25,33,40,43-44,48-49,54,56,61,82H,8-10,14-15,26-32,34-39H2,2-6H3,(H,71,84)(H,74,87)(H,76,85)(H,72,75,83)/t48-,54+,56+,61?/m1/s1
• InChIKey: AZRBLJGWRFXJCF-ZBIBRCERSA-N
• XLogP: 8.72
• TPSA: 257.29 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 17
• Rotatable Bonds: 17
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1302.66
LogP ≤ 5	8.72
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	17

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-[[1-[[1-[[1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]prop-2-ynyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]azetidin-3-yl]methyl]piperidin-4-yl]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-[[1-[[1-[[1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]prop-2-ynyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]azetidin-3-yl]methyl]piperidin-4-yl]sulfonylcarbamoyl]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxamide (CID 167520748) is N-(1,3-benzothiazol-2-yl)-2-[5-[1-(cyclohexylmethyl)-5-methylpyrazol-4-yl]-6-[[1-[[1-[[1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]prop-2-ynyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]azetidin-3-yl]methyl]piperidin-4-yl]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-[[1-[[1-[[1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]prop-2-ynyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]azetidin-3-yl]methyl]piperidin-4-yl]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-[[1-[[1-[[1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]prop-2-ynyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]azetidin-3-yl]methyl]piperidin-4-yl]sulfonylcarbamoyl]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxamide is C#C[C@H](NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)C(NC(=O)N1CC(CN2CCC(S(=O)(=O)NC(=O)c3nc(N4CCc5cccc(C(=O)Nc6nc7ccccc7s6)c5C4)ccc3-c3cnn(CC4CCCCC4)c3C)CC2)C1)C(C)(C)C)c1ccc(-c2scnc2C)cc1.

What is the InChIKey of N-(1,3-benzothiazol-2-yl)-2-[5-[1-(cyclohexylmethyl)-5-methylpyrazol-4-yl]-6-[[1-[[1-[[1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]prop-2-ynyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]azetidin-3-yl]methyl]piperidin-4-yl]sulfonylcarbamoyl]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxamide?

The InChIKey is AZRBLJGWRFXJCF-ZBIBRCERSA-N. The full InChI is InChI=1S/C68H79N13O8S3/c1-7-54(46-20-22-47(23-21-46)60-41(2)69-40-90-60)71-63(84)56-32-48(82)38-80(56)65(86)61(68(4,5)6)74-67(87)79-35-44(36-79)34-77-29-27-49(28-30-77)92(88,89)76-64(85)59-50(52-33-70-81(42(52)3)37-43-14-9-8-10-15-43)24-25-58(73-59)78-31-26-45-16-13-17-51(53(45)39-78)62(83)75-66-72-55-18-11-12-19-57(55)91-66/h1,11-13,16-25,33,40,43-44,48-49,54,56,61,82H,8-10,14-15,26-32,34-39H2,2-6H3,(H,71,84)(H,74,87)(H,76,85)(H,72,75,83)/t48-,54+,56+,61?/m1/s1.

What are the key properties of N-(1,3-benzothiazol-2-yl)-2-[5-[1-(cyclohexylmethyl)-5-methylpyrazol-4-yl]-6-[[1-[[1-[[1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]prop-2-ynyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]azetidin-3-yl]methyl]piperidin-4-yl]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-[[1-[[1-[[1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]prop-2-ynyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]azetidin-3-yl]methyl]piperidin-4-yl]sulfonylcarbamoyl]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxamide has a molecular weight of 1302.66 g/mol, XLogP of 8.72, 17 rotatable bonds, 5 hydrogen bond donors, and 17 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-[[1-[[1-[[1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]prop-2-ynyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]azetidin-3-yl]methyl]piperidin-4-yl]sulfonylcarbamoyl]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxamide is sourced from PubChem (CID 167520748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).